7815 lines
342 KiB
Groff
7815 lines
342 KiB
Groff
LAMMPS (18 Feb 2013)
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Processor partition = 2
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# temperature accelerated dynamics model for a single vacancy in bulk Si
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# events occur when a neighboring atom diffuses to the vacant site
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# run this on multiple partitions as
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# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad
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units metal
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atom_style atomic
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atom_modify map array
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boundary p p p
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atom_modify sort 0 0.0
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# temperatures
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variable tlo equal 1800.0
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variable thi equal 2400.0
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# coordination number cutoff
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variable r equal 2.835
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# minimization parameters
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variable etol equal 1.0e-5
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variable ftol equal 1.0e-5
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variable maxiter equal 100
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variable maxeval equal 100
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variable dmax equal 1.0e-1
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# diamond unit cell
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variable a equal 5.431
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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
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lattice custom 5.4310000000000000497 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
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Lattice spacing in x,y,z = 5.431 5.431 5.431
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region myreg block 0 4 0 4 0 4
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create_box 1 myreg
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Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region myreg
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Created 512 atoms
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mass 1 28.06
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group Si type 1
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512 atoms in group Si
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velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
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velocity all create 2400 5287286 mom yes rot yes dist gaussian
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# make a vacancy
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group del id 300
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1 atoms in group del
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delete_atoms group del
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Deleted 1 atoms, new total = 511
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pair_style sw
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pair_coeff * * Si.sw Si
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thermo 10
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fix 1 all nve
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fix 2 all langevin ${thi} ${thi} 0.1 48278
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fix 2 all langevin 2400 ${thi} 0.1 48278
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fix 2 all langevin 2400 2400 0.1 48278
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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# equilibrate
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run 1000
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Memory usage per processor = 2.0318 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 2397.3877 -2211.666 0 -2053.6238 16437.395
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10 1408.3954 -2139.6418 0 -2046.7966 19704.911
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20 1093.6239 -2098.8191 0 -2026.7244 19039.499
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30 1697.5623 -2125.7046 0 -2013.7967 14407.763
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40 1432.3638 -2098.9446 0 -2004.5194 13762.586
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50 1355.5121 -2075.899 0 -1986.54 15232.765
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60 1740.8873 -2091.9136 0 -1977.1496 12856.126
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70 1729.3154 -2080.3289 0 -1966.3278 13304.077
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80 1544.9927 -2060.2808 0 -1958.4307 14545.574
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90 1856.846 -2074.3867 0 -1951.9784 14679.213
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100 1926.6837 -2075.6481 0 -1948.6359 15581.373
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110 1952.0127 -2066.2941 0 -1937.6122 17867.407
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120 2127.5273 -2070.5556 0 -1930.3033 18800.477
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130 2263.2625 -2070.7786 0 -1921.5783 17480.258
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140 2108.2074 -2055.1663 0 -1916.1876 18061.09
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150 2108.0709 -2056.9914 0 -1918.0217 16185.697
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160 2250.38 -2061.9776 0 -1913.6265 14775.208
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170 2094.3406 -2051.5912 0 -1913.5267 15618.246
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180 2133.2342 -2054.0585 0 -1913.43 14703.698
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190 2167.8664 -2054.4793 0 -1911.5678 14412.634
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200 2081.1592 -2044.2284 0 -1907.0328 16067.013
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210 2193.7422 -2046.2424 0 -1901.6251 17491.305
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220 2402.1726 -2058.7802 0 -1900.4225 16445.048
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230 2236.7528 -2050.463 0 -1903.0103 15555.164
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240 2073.9668 -2040.1169 0 -1903.3955 14943.188
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250 2257.4854 -2050.8203 0 -1902.0008 15445.431
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260 2315.568 -2051.1362 0 -1898.4877 16359.564
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270 2262.0937 -2049.0576 0 -1899.9343 15948.584
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280 2309.251 -2049.7917 0 -1897.5597 14754.994
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290 2222.9618 -2047.2347 0 -1900.6911 14707.58
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300 2150.8078 -2041.3575 0 -1899.5705 16172.518
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310 2228.9047 -2040.8171 0 -1893.8817 17426.066
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320 2376.2682 -2048.5423 0 -1891.8923 15802.606
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330 2320.7227 -2042.4295 0 -1889.4413 16474.996
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340 2310.4682 -2042.508 0 -1890.1957 16597.877
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350 2466.8374 -2045.3922 0 -1882.7716 17771.513
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360 2382.7707 -2044.9519 0 -1887.8733 16757.953
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370 2318.9975 -2047.2097 0 -1894.3352 15267.698
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380 2227.9435 -2038.9468 0 -1892.0748 15167.633
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390 2241.238 -2035.6191 0 -1887.8707 16413.388
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400 2298.3869 -2035.5143 0 -1883.9985 17573.361
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410 2439.1094 -2041.2185 0 -1880.4259 17417.366
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420 2438.0816 -2040.4181 0 -1879.6933 17000.799
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430 2419.621 -2039.4524 0 -1879.9446 17277.841
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440 2400.3962 -2036.392 0 -1878.1515 17353.749
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450 2400.084 -2034.8541 0 -1876.6341 17301.395
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460 2443.232 -2038.2591 0 -1877.1947 15880.125
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470 2399.563 -2032.3026 0 -1874.117 14524.504
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480 2379.1642 -2028.2813 0 -1871.4404 15080.571
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490 2257.134 -2030.7105 0 -1881.9142 13267.538
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500 2303.4365 -2033.254 0 -1881.4053 13303.626
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510 2224.8834 -2029.9027 0 -1883.2324 15142.358
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520 2259.6418 -2032.3898 0 -1883.4281 14426.825
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530 2244.3528 -2036.563 0 -1888.6093 13611.835
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540 2289.2186 -2033.577 0 -1882.6656 14593.524
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550 2314.1805 -2030.4002 0 -1877.8432 16550.978
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560 2434.1597 -2038.2171 0 -1877.7507 15320.174
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570 2356.8023 -2033.9511 0 -1878.5843 15767.645
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580 2448.0436 -2037.9988 0 -1876.6172 15958.914
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590 2483.692 -2034.8435 0 -1871.1118 16533.816
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600 2428.7684 -2032.2828 0 -1872.1719 17139.354
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610 2369.1226 -2030.2599 0 -1874.081 15171.807
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620 2351.8958 -2032.3817 0 -1877.3384 12759.907
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630 2419.4363 -2037.1648 0 -1877.6691 12759.528
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640 2306.8968 -2027.1601 0 -1875.0833 13699.543
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650 2240.4669 -2023.1048 0 -1875.4073 14586.771
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660 2303.5839 -2027.6735 0 -1875.8151 15077.465
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670 2379.955 -2030.0505 0 -1873.1575 15633.06
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680 2354.1404 -2030.6415 0 -1875.4502 16414.371
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690 2427.7365 -2032.9922 0 -1872.9493 17097.223
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700 2475.846 -2034.693 0 -1871.4786 18851.309
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710 2456.3338 -2031.7442 0 -1869.8161 19487.645
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720 2447.4768 -2037.4819 0 -1876.1377 17474.031
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730 2435.1585 -2037.6942 0 -1877.162 16882.364
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740 2391.3302 -2037.1798 0 -1879.5369 16071.534
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750 2326.452 -2029.9922 0 -1876.6263 16117.229
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760 2257.6714 -2022.4776 0 -1873.6458 17738.278
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770 2371.2269 -2027.8008 0 -1871.4832 18100.791
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780 2407.1838 -2030.3917 0 -1871.7037 17026.917
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790 2367.9404 -2026.9448 0 -1870.8438 16038.578
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800 2374.6123 -2033.0121 0 -1876.4713 14038.371
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810 2424.6786 -2036.3506 0 -1876.5093 14206.078
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820 2168.9017 -2026.7054 0 -1883.7256 16263.054
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830 2323.0047 -2033.1056 0 -1879.967 17703.971
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840 2498.7372 -2040.984 0 -1876.2606 17876.907
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850 2460.7818 -2036.0467 0 -1873.8254 18545.104
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860 2492.3205 -2034.6257 0 -1870.3253 19534.056
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870 2575.2601 -2040.6532 0 -1870.8852 18719.18
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880 2401.7961 -2030.4479 0 -1872.1151 17576.352
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890 2386.7565 -2029.1495 0 -1871.8081 16681.21
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900 2331.1129 -2028.8907 0 -1875.2175 14827.322
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910 2414.7425 -2029.6198 0 -1870.4335 15192.331
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920 2454.6751 -2027.6775 0 -1865.8587 15974.309
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930 2428.2206 -2031.2363 0 -1871.1615 16206.415
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940 2338.8519 -2027.1405 0 -1872.9572 15790.925
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950 2342.8708 -2025.5463 0 -1871.0979 14662.456
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960 2446.3658 -2027.9008 0 -1866.6298 16178.407
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970 2479.8875 -2029.3424 0 -1865.8616 15827.32
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980 2477.0203 -2028.29 0 -1864.9982 14789.439
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990 2409.3478 -2024.9793 0 -1866.1486 14519.793
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1000 2403.9699 -2022.9475 0 -1864.4714 15470.426
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Loop time of 2.29979 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 2.21489 (96.3082)
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Neigh time (%) = 0.0377162 (1.63998)
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Comm time (%) = 0.00944972 (0.410894)
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Outpt time (%) = 0.000857592 (0.0372899)
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Other time (%) = 0.036881 (1.60366)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1021 ave 1021 max 1021 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 13046 ave 13046 max 13046 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 13046
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Ave neighs/atom = 25.5303
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Neighbor list builds = 56
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Dangerous builds = 0
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# Eliminate COM motion
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velocity all zero linear
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# only output atoms near vacancy
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compute coord all coord/atom $r
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compute coord all coord/atom 2.8349999999999999645
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#dump events all custom 1 dump.prd id type x y z
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#dump_modify events thresh c_coord != 4
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compute patom all pe/atom
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compute pe all reduce sum c_patom
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compute satom all stress/atom
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
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thermo_style custom step temp pe c_pe press v_press
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compute event all event/displace 1.0
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unfix 1
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unfix 2
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fix 1 all nvt temp ${thi} ${thi} 0.1
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fix 1 all nvt temp 2400 ${thi} 0.1
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fix 1 all nvt temp 2400 2400 0.1
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# tad nsteps nevent tlo thi delta_conf tmax compute
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# [min etol ftol niter neval]
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# [neb etol_neb ftol_neb n1steps n2steps nevery]
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# [min_style min_style]
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# [neb_style min_style]
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# [neb_log logfile]
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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
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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
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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
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tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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Memory usage per processor = 4.43506 Mbytes
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Step Temp PotEng pe Press press
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1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21
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1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77
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1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348
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1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643
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Loop time of 0.056566 on 1 procs for 22 steps with 511 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-2022.94753371 -2213.26863148 -2213.28029768
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Force two-norm initial, final = 70.3784 0.377272
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Force max component initial, final = 5.75308 0.037084
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Final line search alpha, max atom move = 0.0625 0.00231775
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Iterations, force evaluations = 22 50
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Pair time (%) = 2.26885 (4010.98)
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Neigh time (%) = 0.039026 (68.992)
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Comm time (%) = 0.00990248 (17.5061)
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Outpt time (%) = 0.000991583 (1.75297)
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Other time (%) = -2.2622 (-3999.23)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1017 ave 1017 max 1017 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 14256 ave 14256 max 14256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14256
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Ave neighs/atom = 27.8982
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Neighbor list builds = 2
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Dangerous builds = 0
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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1150 0 -2210.3277 -2210.3277 -2894.1659 2894.1659
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1160 5.0093068e-10 -2210.3277 -2210.3277 -2894.1654 2894.1654
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1170 5.492482e-09 -2210.3277 -2210.3277 -2894.16 2894.16
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1180 2.6823132e-08 -2210.3277 -2210.3277 -2894.1364 2894.1364
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1190 1.442462e-07 -2210.3278 -2210.3278 -2894.0072 2894.0072
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1200 5.6941397e-07 -2210.3281 -2210.3281 -2893.536 2893.536
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1210 2.7286163e-06 -2210.3293 -2210.3293 -2891.1444 2891.1444
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1220 1.0300063e-05 -2210.3333 -2210.3333 -2882.8466 2882.8466
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1230 2.2971017e-05 -2210.3423 -2210.3423 -2854.7405 2854.7405
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1240 3.2808569e-05 -2210.3552 -2210.3552 -2871.9077 2871.9077
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1250 3.594707e-05 -2210.3722 -2210.3722 -2874.7238 2874.7238
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1260 7.8610014e-06 -2210.3556 -2210.3556 -2950.2634 2950.2634
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1270 3.1033339e-05 -2210.3775 -2210.3775 -2881.0128 2881.0128
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1280 1.6885339e-05 -2210.3769 -2210.3769 -2862.6994 2862.6994
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1290 3.2733191e-05 -2210.3788 -2210.3788 -2904.9865 2904.9865
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1300 1.3276349e-06 -2210.3607 -2210.3607 -2958.8904 2958.8904
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1310 1.1298436e-06 -2210.3638 -2210.3638 -2954.6686 2954.6686
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1320 1.2250413e-06 -2210.3708 -2210.3708 -2832.3221 2832.3221
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1330 2.5638138e-06 -2210.3697 -2210.3697 -2830.5733 2830.5733
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1340 2.6797373e-06 -2210.3797 -2210.3797 -2897.9275 2897.9275
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1350 2.4291298e-06 -2210.3794 -2210.3794 -2901.6624 2901.6624
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Loop time of 0.203294 on 1 procs for 200 steps with 511 atoms
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Minimization stats:
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Stopping criterion = max iterations
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Energy initial, next-to-last, final =
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-2210.32771293 -2210.37997743 -2210.37935652
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Force two-norm initial, final = 0.761559 0.223978
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Force max component initial, final = 0.141109 0.115869
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 200 200
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Pair time (%) = 0.183693 (90.3584)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00160789 (0.790921)
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Outpt time (%) = 0.00133705 (0.657693)
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Other time (%) = 0.0166559 (8.19302)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1017 ave 1017 max 1017 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 14232 ave 14232 max 14232 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14232
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Ave neighs/atom = 27.8513
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Neighbor list builds = 0
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Dangerous builds = 0
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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1350 0 -2210.3794 -2210.3794 -2901.6624 2901.6624
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1360 4.3328896e-11 -2210.3794 -2210.3794 -2901.6621 2901.6621
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1370 4.7501887e-10 -2210.3794 -2210.3794 -2901.6594 2901.6594
|
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1380 2.3179452e-09 -2210.3794 -2210.3794 -2901.6476 2901.6476
|
|
1390 1.242021e-08 -2210.3794 -2210.3794 -2901.5827 2901.5827
|
|
1400 4.8191864e-08 -2210.3794 -2210.3794 -2901.3472 2901.3472
|
|
1410 2.1536536e-07 -2210.3795 -2210.3795 -2900.1734 2900.1734
|
|
1420 5.8626989e-07 -2210.3798 -2210.3798 -2896.4038 2896.4038
|
|
1430 3.5192587e-07 -2210.38 -2210.38 -2884.9637 2884.9637
|
|
1440 2.434635e-07 -2210.38 -2210.38 -2890.6413 2890.6413
|
|
1450 3.4131704e-08 -2210.3798 -2210.3798 -2895.6337 2895.6337
|
|
1460 1.8638458e-08 -2210.3799 -2210.3799 -2893.6776 2893.6776
|
|
1470 2.5000627e-08 -2210.38 -2210.38 -2884.7585 2884.7585
|
|
1480 1.0199399e-07 -2210.38 -2210.38 -2891.0841 2891.0841
|
|
1490 4.0875406e-10 -2210.38 -2210.38 -2890.1409 2890.1409
|
|
1500 9.9083081e-09 -2210.38 -2210.38 -2887.758 2887.758
|
|
1510 3.400939e-08 -2210.38 -2210.38 -2888.871 2888.871
|
|
Loop time of 0.160341 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 (%) = 0.147596 (92.0511)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00130224 (0.81217)
|
|
Outpt time (%) = 0.000999212 (0.623179)
|
|
Other time (%) = 0.0104439 (6.51357)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14232 ave 14232 max 14232 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14232
|
|
Ave neighs/atom = 27.8513
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 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 0.166742 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 (%) = 0.146234 (87.7007)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013082 (0.784568)
|
|
Outpt time (%) = 0.00106955 (0.641438)
|
|
Other time (%) = 0.0181303 (10.8733)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 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 0.00216007 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 (%) = 0.00185418 (85.8389)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.783664)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000288963 (13.3775)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2210.3201 -2210.3201 -2984.6338 2984.6338
|
|
1960 1.5298925e-10 -2210.3201 -2210.3201 -2984.6341 2984.6341
|
|
1970 1.6774483e-09 -2210.3201 -2210.3201 -2984.637 2984.637
|
|
1980 8.1915809e-09 -2210.3201 -2210.3201 -2984.6498 2984.6498
|
|
1990 4.4043183e-08 -2210.3201 -2210.3201 -2984.7196 2984.7196
|
|
2000 1.736695e-07 -2210.3202 -2210.3202 -2984.9736 2984.9736
|
|
2010 8.2973006e-07 -2210.3206 -2210.3206 -2986.245 2986.245
|
|
2020 3.1280897e-06 -2210.3218 -2210.3218 -2990.4143 2990.4143
|
|
2030 1.0321813e-05 -2210.3256 -2210.3256 -3001.3547 3001.3547
|
|
2040 2.3571966e-05 -2210.3351 -2210.3351 -2984.4566 2984.4566
|
|
2050 6.5744893e-08 -2210.352 -2210.352 -2977.6133 2977.6133
|
|
2060 5.6793351e-06 -2210.3553 -2210.3553 -2968.6595 2968.6595
|
|
2070 1.7533506e-06 -2210.3578 -2210.3578 -2960.0547 2960.0547
|
|
2080 6.3990654e-06 -2210.3618 -2210.3618 -2953.2118 2953.2118
|
|
2090 1.2071723e-06 -2210.3625 -2210.3625 -2952.0833 2952.0833
|
|
2100 5.3510687e-09 -2210.3645 -2210.3645 -2942.6078 2942.6078
|
|
2110 3.1027508e-08 -2210.3646 -2210.3646 -2941.4323 2941.4323
|
|
2120 3.8245439e-07 -2210.3648 -2210.3648 -2940.2031 2940.2031
|
|
2130 1.6048232e-06 -2210.3657 -2210.3657 -2932.4563 2932.4563
|
|
2140 8.3390819e-08 -2210.3662 -2210.3662 -2927.144 2927.144
|
|
2150 1.1404807e-09 -2210.3665 -2210.3665 -2921.2368 2921.2368
|
|
Loop time of 0.203044 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2210.32008705 -2210.36646754 -2210.36646754
|
|
Force two-norm initial, final = 0.420868 0.0176185
|
|
Force max component initial, final = 0.164469 0.00364235
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.184614 (90.9234)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159168 (0.78391)
|
|
Outpt time (%) = 0.0013423 (0.661087)
|
|
Other time (%) = 0.0154955 (7.63162)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14222 ave 14222 max 14222 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14222
|
|
Ave neighs/atom = 27.8317
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2210.3665 -2210.3665 -2921.2368 2921.2368
|
|
2160 2.6810817e-13 -2210.3665 -2210.3665 -2921.2368 2921.2368
|
|
2170 2.9399037e-12 -2210.3665 -2210.3665 -2921.2367 2921.2367
|
|
2180 1.4362192e-11 -2210.3665 -2210.3665 -2921.2367 2921.2367
|
|
2190 7.7377007e-11 -2210.3665 -2210.3665 -2921.2363 2921.2363
|
|
2200 3.0758214e-10 -2210.3665 -2210.3665 -2921.2347 2921.2347
|
|
2210 1.5285846e-09 -2210.3665 -2210.3665 -2921.2267 2921.2267
|
|
2220 6.9065397e-09 -2210.3665 -2210.3665 -2921.1925 2921.1925
|
|
2230 5.2984347e-08 -2210.3665 -2210.3665 -2920.8599 2920.8599
|
|
2240 9.1976987e-08 -2210.3665 -2210.3665 -2919.6703 2919.6703
|
|
2250 1.8852598e-07 -2210.3667 -2210.3667 -2915.7062 2915.7062
|
|
2260 8.4849705e-10 -2210.3667 -2210.3667 -2914.7636 2914.7636
|
|
2263 2.8403331e-09 -2210.3667 -2210.3667 -2914.7108 2914.7108
|
|
Loop time of 0.116554 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 (%) = 0.105707 (90.6937)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000905275 (0.7767)
|
|
Outpt time (%) = 0.000733852 (0.629624)
|
|
Other time (%) = 0.00920773 (7.89996)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.3234 -2213.3234 -3384.2623 3384.2623
|
|
2360 2.4136758e-10 -2213.3234 -2213.3234 -3384.2623 3384.2623
|
|
2370 2.6463553e-09 -2213.3234 -2213.3234 -3384.2624 3384.2624
|
|
2380 1.291923e-08 -2213.3235 -2213.3235 -3384.2626 3384.2626
|
|
2390 6.9375585e-08 -2213.3235 -2213.3235 -3384.2642 3384.2642
|
|
2400 2.7177557e-07 -2213.3236 -2213.3236 -3384.2697 3384.2697
|
|
2410 1.2674913e-06 -2213.3242 -2213.3242 -3384.2942 3384.2942
|
|
2420 4.2353281e-06 -2213.326 -2213.326 -3384.3357 3384.3357
|
|
2430 1.0918189e-05 -2213.3304 -2213.3304 -3383.9338 3383.9338
|
|
2440 1.1142917e-05 -2213.3347 -2213.3347 -3383.3492 3383.3492
|
|
2450 5.3493734e-06 -2213.3357 -2213.3357 -3383.4646 3383.4646
|
|
2460 3.8701125e-06 -2213.3367 -2213.3367 -3384.1529 3384.1529
|
|
2470 6.3677933e-07 -2213.3371 -2213.3371 -3383.2689 3383.2689
|
|
2480 5.6946852e-07 -2213.3373 -2213.3373 -3383.4752 3383.4752
|
|
2490 1.358502e-07 -2213.3373 -2213.3373 -3383.3484 3383.3484
|
|
2500 1.4404824e-08 -2213.3373 -2213.3373 -3383.3376 3383.3376
|
|
2510 5.0415063e-08 -2213.3374 -2213.3374 -3383.3787 3383.3787
|
|
2520 8.3323473e-08 -2213.3374 -2213.3374 -3383.3002 3383.3002
|
|
2527 1.1571795e-08 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
Loop time of 0.178356 on 1 procs for 177 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32344573 -2213.33738416 -2213.33738484
|
|
Force two-norm initial, final = 0.528634 0.00481446
|
|
Force max component initial, final = 0.0645651 0.000839477
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.156353 (87.6637)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140858 (0.789756)
|
|
Outpt time (%) = 0.00114131 (0.639906)
|
|
Other time (%) = 0.0194526 (10.9066)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2527 0 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2530 1.4610464e-15 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2540 4.3853458e-14 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2550 3.7656975e-13 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2560 1.7392829e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2570 9.0265613e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2580 3.5138681e-11 -2213.3374 -2213.3374 -3383.4142 3383.4142
|
|
2584 6.558358e-11 -2213.3374 -2213.3374 -3383.414 3383.414
|
|
Loop time of 0.0581439 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 (%) = 0.050966 (87.655)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000470161 (0.808618)
|
|
Outpt time (%) = 0.000404835 (0.696264)
|
|
Other time (%) = 0.00630283 (10.8401)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2210.2791 -2210.2791 -2897.8685 2897.8685
|
|
2810 5.8798622e-10 -2210.2791 -2210.2791 -2897.8684 2897.8684
|
|
2820 6.4472498e-09 -2210.2791 -2210.2791 -2897.8673 2897.8673
|
|
2830 3.1492002e-08 -2210.2792 -2210.2792 -2897.8627 2897.8627
|
|
2840 1.6951856e-07 -2210.2792 -2210.2792 -2897.8377 2897.8377
|
|
2850 6.7193648e-07 -2210.2795 -2210.2795 -2897.7461 2897.7461
|
|
2860 3.2821348e-06 -2210.2811 -2210.2811 -2897.2741 2897.2741
|
|
2870 1.358526e-05 -2210.2862 -2210.2862 -2895.5205 2895.5205
|
|
2880 4.5479353e-05 -2210.3028 -2210.3028 -2886.963 2886.963
|
|
2890 4.8228066e-05 -2210.3217 -2210.3217 -2880.2603 2880.2603
|
|
2900 4.8688082e-05 -2210.3519 -2210.3519 -2890.1748 2890.1748
|
|
2910 2.1476452e-07 -2210.3545 -2210.3545 -2888.9476 2888.9476
|
|
2920 3.3235413e-06 -2210.3564 -2210.3564 -2888.4434 2888.4434
|
|
2930 8.7216506e-06 -2210.3617 -2210.3617 -2892.8658 2892.8658
|
|
2940 1.1224881e-08 -2210.3641 -2210.3641 -2895.4084 2895.4084
|
|
2950 5.423776e-07 -2210.3644 -2210.3644 -2895.3897 2895.3897
|
|
2960 1.1053915e-07 -2210.3648 -2210.3648 -2895.9001 2895.9001
|
|
2970 4.2797497e-08 -2210.3649 -2210.3649 -2896.0886 2896.0886
|
|
2980 4.9523656e-07 -2210.3652 -2210.3652 -2896.735 2896.735
|
|
2990 1.4667391e-06 -2210.366 -2210.366 -2898.7478 2898.7478
|
|
3000 2.0477083e-10 -2210.3666 -2210.3666 -2901.5784 2901.5784
|
|
Loop time of 0.201283 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 (%) = 0.185101 (91.9605)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0016067 (0.798231)
|
|
Outpt time (%) = 0.00133705 (0.664265)
|
|
Other time (%) = 0.0132384 (6.57702)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2210.3666 -2210.3666 -2901.5784 2901.5784
|
|
3010 1.5913468e-13 -2210.3666 -2210.3666 -2901.5784 2901.5784
|
|
3020 1.7449696e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784
|
|
3030 8.5246056e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784
|
|
3040 4.5926453e-11 -2210.3666 -2210.3666 -2901.5787 2901.5787
|
|
3050 1.8254822e-10 -2210.3666 -2210.3666 -2901.5795 2901.5795
|
|
3060 9.0686196e-10 -2210.3666 -2210.3666 -2901.584 2901.584
|
|
3070 4.0615755e-09 -2210.3666 -2210.3666 -2901.6008 2901.6008
|
|
3080 2.621072e-08 -2210.3666 -2210.3666 -2901.7047 2901.7047
|
|
3090 5.7025655e-08 -2210.3666 -2210.3666 -2902.0006 2902.0006
|
|
3100 1.3012627e-07 -2210.3667 -2210.3667 -2903.1849 2903.1849
|
|
3105 4.2214234e-09 -2210.3667 -2210.3667 -2903.2252 2903.2252
|
|
Loop time of 0.106131 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 (%) = 0.0978246 (92.1734)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000856876 (0.807376)
|
|
Outpt time (%) = 0.000659704 (0.621594)
|
|
Other time (%) = 0.00678992 (6.39768)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1610 2.7779183e-10 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1620 3.0457945e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
|
|
1630 1.4871079e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
|
|
1640 7.9910872e-08 -2213.3006 -2213.3006 -3388.351 3388.351
|
|
1650 3.1382436e-07 -2213.3007 -2213.3007 -3388.339 3388.339
|
|
1660 1.4821751e-06 -2213.3015 -2213.3015 -3388.2768 3388.2768
|
|
1670 5.1768016e-06 -2213.3037 -2213.3037 -3388.0415 3388.0415
|
|
1680 1.6640678e-05 -2213.3112 -2213.3112 -3386.7191 3386.7191
|
|
1690 2.2600571e-05 -2213.3203 -2213.3203 -3384.7529 3384.7529
|
|
1700 2.5542751e-05 -2213.3315 -2213.3315 -3382.8807 3382.8807
|
|
1710 1.46454e-06 -2213.3366 -2213.3366 -3381.6037 3381.6037
|
|
1720 2.473232e-07 -2213.3371 -2213.3371 -3383.3007 3383.3007
|
|
1730 4.1390719e-07 -2213.3373 -2213.3373 -3383.5444 3383.5444
|
|
1740 7.8365647e-08 -2213.3374 -2213.3374 -3383.3886 3383.3886
|
|
1750 8.1783151e-09 -2213.3374 -2213.3374 -3383.4095 3383.4095
|
|
1760 2.022227e-08 -2213.3374 -2213.3374 -3383.4041 3383.4041
|
|
1770 3.6247798e-09 -2213.3374 -2213.3374 -3383.4407 3383.4407
|
|
1772 1.1112911e-08 -2213.3374 -2213.3374 -3383.4174 3383.4174
|
|
Loop time of 0.169733 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33738589 -2213.33738741
|
|
Force two-norm initial, final = 0.56712 0.00551351
|
|
Force max component initial, final = 0.0597908 0.000425695
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.151712 (89.383)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135875 (0.80052)
|
|
Outpt time (%) = 0.00113368 (0.66792)
|
|
Other time (%) = 0.0155282 (9.1486)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1772 0 -2213.3374 -2213.3374 -3383.4174 3383.4174
|
|
1780 1.4702192e-14 -2213.3374 -2213.3374 -3383.4174 3383.4174
|
|
1790 1.8555136e-13 -2213.3374 -2213.3374 -3383.4174 3383.4174
|
|
1800 1.030477e-12 -2213.3374 -2213.3374 -3383.4174 3383.4174
|
|
1810 5.3161267e-12 -2213.3374 -2213.3374 -3383.4174 3383.4174
|
|
1820 2.2331734e-11 -2213.3374 -2213.3374 -3383.4172 3383.4172
|
|
1830 9.8493926e-11 -2213.3374 -2213.3374 -3383.4165 3383.4165
|
|
1840 3.4014429e-10 -2213.3374 -2213.3374 -3383.4138 3383.4138
|
|
1850 8.0593876e-10 -2213.3374 -2213.3374 -3383.4041 3383.4041
|
|
1860 1.2064644e-09 -2213.3374 -2213.3374 -3383.395 3383.395
|
|
1870 6.6794793e-10 -2213.3374 -2213.3374 -3383.3886 3383.3886
|
|
1880 3.3654233e-10 -2213.3374 -2213.3374 -3383.3905 3383.3905
|
|
1890 4.6293412e-11 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
1900 5.2102963e-11 -2213.3374 -2213.3374 -3383.3933 3383.3933
|
|
1910 5.9924822e-11 -2213.3374 -2213.3374 -3383.3932 3383.3932
|
|
1920 5.5178222e-13 -2213.3374 -2213.3374 -3383.3952 3383.3952
|
|
1930 5.5250169e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1940 3.6549008e-12 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
1950 3.1135e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1960 1.8634855e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1970 3.6527793e-15 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1972 7.1489085e-15 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.196566 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738741 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00551351 6.27102e-06
|
|
Force max component initial, final = 0.000425695 4.46243e-07
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.175596 (89.3318)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159121 (0.809502)
|
|
Outpt time (%) = 0.00139499 (0.709678)
|
|
Other time (%) = 0.0179839 (9.14904)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2213.3239 -2213.3239 -3386.1773 3386.1773
|
|
1660 8.4288554e-11 -2213.3239 -2213.3239 -3386.1773 3386.1773
|
|
1670 9.2412998e-10 -2213.3239 -2213.3239 -3386.1771 3386.1771
|
|
1680 4.5112345e-09 -2213.3239 -2213.3239 -3386.176 3386.176
|
|
1690 2.4218115e-08 -2213.3239 -2213.3239 -3386.1702 3386.1702
|
|
1700 9.4752875e-08 -2213.324 -2213.324 -3386.1491 3386.1491
|
|
1710 4.3947393e-07 -2213.3242 -2213.3242 -3386.0424 3386.0424
|
|
1720 1.4330632e-06 -2213.3248 -2213.3248 -3385.6781 3385.6781
|
|
1730 3.4127464e-06 -2213.3262 -2213.3262 -3384.2913 3384.2913
|
|
1740 6.0615935e-06 -2213.3286 -2213.3286 -3384.7016 3384.7016
|
|
1750 1.3009955e-05 -2213.3346 -2213.3346 -3383.4657 3383.4657
|
|
1760 6.1818469e-07 -2213.3371 -2213.3371 -3382.5743 3382.5743
|
|
1770 7.0158382e-08 -2213.3373 -2213.3373 -3383.3865 3383.3865
|
|
1780 9.6043821e-08 -2213.3373 -2213.3373 -3383.4275 3383.4275
|
|
1790 4.4667814e-08 -2213.3374 -2213.3374 -3383.2649 3383.2649
|
|
1800 6.68214e-09 -2213.3374 -2213.3374 -3383.4224 3383.4224
|
|
1810 1.2685219e-08 -2213.3374 -2213.3374 -3383.4641 3383.4641
|
|
1820 6.4663926e-09 -2213.3374 -2213.3374 -3383.3597 3383.3597
|
|
1821 7.2438561e-09 -2213.3374 -2213.3374 -3383.3861 3383.3861
|
|
Loop time of 0.169756 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32390268 -2213.33738425 -2213.33738467
|
|
Force two-norm initial, final = 0.312392 0.00278266
|
|
Force max component initial, final = 0.0388695 0.000244585
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.150218 (88.4904)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136399 (0.803502)
|
|
Outpt time (%) = 0.00113249 (0.667127)
|
|
Other time (%) = 0.0170417 (10.0389)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1821 0 -2213.3374 -2213.3374 -3383.3861 3383.3861
|
|
1822 5.4230679e-17 -2213.3374 -2213.3374 -3383.3861 3383.3861
|
|
Loop time of 0.00215316 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738467 -2213.33738467 -2213.33738467
|
|
Force two-norm initial, final = 0.00278266 0.00278266
|
|
Force max component initial, final = 0.000244585 0.000244585
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184274 (85.583)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.752962)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000294209 (13.664)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.2886 -2213.2886 -3394.8999 3394.8999
|
|
1710 1.7613681e-10 -2213.2886 -2213.2886 -3394.8999 3394.8999
|
|
1720 1.9312551e-09 -2213.2886 -2213.2886 -3394.8992 3394.8992
|
|
1730 9.4304188e-09 -2213.2887 -2213.2887 -3394.896 3394.896
|
|
1740 5.0701508e-08 -2213.2887 -2213.2887 -3394.8786 3394.8786
|
|
1750 1.9960212e-07 -2213.2888 -2213.2888 -3394.8154 3394.8154
|
|
1760 9.5251408e-07 -2213.2892 -2213.2892 -3394.4972 3394.4972
|
|
1770 3.5061247e-06 -2213.2907 -2213.2907 -3393.4306 3393.4306
|
|
1780 1.4986695e-05 -2213.2969 -2213.2969 -3389.484 3389.484
|
|
1790 3.6032459e-05 -2213.3117 -2213.3117 -3388.6901 3388.6901
|
|
1800 4.5308219e-05 -2213.3326 -2213.3326 -3383.9479 3383.9479
|
|
1810 1.2884592e-06 -2213.334 -2213.334 -3381.0288 3381.0288
|
|
1820 5.9737074e-07 -2213.3347 -2213.3347 -3382.5266 3382.5266
|
|
1830 2.5521865e-06 -2213.336 -2213.336 -3382.5658 3382.5658
|
|
1840 6.7042102e-08 -2213.3372 -2213.3372 -3382.4715 3382.4715
|
|
1850 1.9518672e-08 -2213.3373 -2213.3373 -3383.566 3383.566
|
|
1860 1.0711716e-07 -2213.3373 -2213.3373 -3383.44 3383.44
|
|
1870 9.7485898e-08 -2213.3374 -2213.3374 -3383.658 3383.658
|
|
1874 7.4500873e-09 -2213.3374 -2213.3374 -3383.4501 3383.4501
|
|
Loop time of 0.173377 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28864614 -2213.33738016 -2213.33738117
|
|
Force two-norm initial, final = 0.451586 0.00499743
|
|
Force max component initial, final = 0.0517507 0.000637952
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.153516 (88.5446)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141048 (0.813536)
|
|
Outpt time (%) = 0.001127 (0.650031)
|
|
Other time (%) = 0.0173235 (9.9918)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1874 0 -2213.3374 -2213.3374 -3383.4501 3383.4501
|
|
1875 1.7491189e-16 -2213.3374 -2213.3374 -3383.4501 3383.4501
|
|
Loop time of 0.00213885 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738117 -2213.33738117 -2213.33738117
|
|
Force two-norm initial, final = 0.00499743 0.00499743
|
|
Force max component initial, final = 0.000637952 0.000637952
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185299 (86.6347)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.746851)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00026989 (12.6184)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1660 3.2517147e-10 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1670 3.5652102e-09 -2213.2904 -2213.2904 -3383.9984 3383.9984
|
|
1680 1.7405659e-08 -2213.2904 -2213.2904 -3384.0002 3384.0002
|
|
1690 9.3486385e-08 -2213.2904 -2213.2904 -3384.0102 3384.0102
|
|
1700 3.6652147e-07 -2213.2906 -2213.2906 -3384.0463 3384.0463
|
|
1710 1.7159765e-06 -2213.2914 -2213.2914 -3384.2238 3384.2238
|
|
1720 5.8247643e-06 -2213.2939 -2213.2939 -3384.7656 3384.7656
|
|
1730 1.6631137e-05 -2213.3006 -2213.3006 -3386.0133 3386.0133
|
|
1740 2.6807636e-05 -2213.3107 -2213.3107 -3384.9084 3384.9084
|
|
1750 3.9587458e-05 -2213.33 -2213.33 -3384.1839 3384.1839
|
|
1760 3.7041901e-06 -2213.3353 -2213.3353 -3383.5466 3383.5466
|
|
1770 6.1399657e-07 -2213.3357 -2213.3357 -3383.6516 3383.6516
|
|
1780 1.1262592e-06 -2213.3363 -2213.3363 -3383.5599 3383.5599
|
|
1790 1.5962271e-07 -2213.337 -2213.337 -3383.7564 3383.7564
|
|
1800 4.0761305e-08 -2213.337 -2213.337 -3383.4078 3383.4078
|
|
1810 2.0660343e-07 -2213.3371 -2213.3371 -3383.386 3383.386
|
|
1820 4.1687831e-07 -2213.3373 -2213.3373 -3383.1483 3383.1483
|
|
1830 3.7670728e-09 -2213.3373 -2213.3373 -3383.4417 3383.4417
|
|
1832 6.269078e-09 -2213.3373 -2213.3373 -3383.4144 3383.4144
|
|
Loop time of 0.180799 on 1 procs for 182 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29035342 -2213.33734399 -2213.33734465
|
|
Force two-norm initial, final = 0.613581 0.00797302
|
|
Force max component initial, final = 0.0647895 0.000620187
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 182 182
|
|
|
|
Pair time (%) = 0.160241 (88.6292)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143266 (0.792403)
|
|
Outpt time (%) = 0.00119686 (0.661984)
|
|
Other time (%) = 0.0179288 (9.91645)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1832 0 -2213.3373 -2213.3373 -3383.4144 3383.4144
|
|
1833 4.4521665e-16 -2213.3373 -2213.3373 -3383.4144 3383.4144
|
|
Loop time of 0.002141 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734465 -2213.33734465 -2213.33734465
|
|
Force two-norm initial, final = 0.00797302 0.00797302
|
|
Force max component initial, final = 0.000620187 0.000620187
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (86.3697)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.801782)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000274658 (12.8285)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.2885 -2213.2885 -3393.6273 3393.6273
|
|
1710 1.8382646e-10 -2213.2885 -2213.2885 -3393.6273 3393.6273
|
|
1720 2.0155899e-09 -2213.2885 -2213.2885 -3393.6268 3393.6268
|
|
1730 9.8427849e-09 -2213.2885 -2213.2885 -3393.6246 3393.6246
|
|
1740 5.2933121e-08 -2213.2885 -2213.2885 -3393.6129 3393.6129
|
|
1750 2.0863155e-07 -2213.2886 -2213.2886 -3393.57 3393.57
|
|
1760 1.0006021e-06 -2213.2891 -2213.2891 -3393.3541 3393.3541
|
|
1770 3.751598e-06 -2213.2907 -2213.2907 -3392.6264 3392.6264
|
|
1780 1.6772413e-05 -2213.2974 -2213.2974 -3389.7982 3389.7982
|
|
1790 3.6340272e-05 -2213.3116 -2213.3116 -3388.2367 3388.2367
|
|
1800 4.1383153e-05 -2213.3317 -2213.3317 -3384.1502 3384.1502
|
|
1810 2.1519776e-06 -2213.3343 -2213.3343 -3382.1291 3382.1291
|
|
1820 7.9907301e-07 -2213.3347 -2213.3347 -3382.8652 3382.8652
|
|
1830 2.8751616e-06 -2213.3362 -2213.3362 -3382.6943 3382.6943
|
|
1840 7.1102985e-08 -2213.3369 -2213.3369 -3383.4235 3383.4235
|
|
1850 4.610599e-08 -2213.337 -2213.337 -3383.4083 3383.4083
|
|
1860 3.7365457e-07 -2213.3371 -2213.3371 -3383.2976 3383.2976
|
|
1870 3.6682086e-07 -2213.3374 -2213.3374 -3383.6586 3383.6586
|
|
1880 1.5825736e-09 -2213.3374 -2213.3374 -3383.3225 3383.3225
|
|
1881 2.0878444e-09 -2213.3374 -2213.3374 -3383.3731 3383.3731
|
|
Loop time of 0.179999 on 1 procs for 181 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28850602 -2213.33738566 -2213.33738589
|
|
Force two-norm initial, final = 0.461337 0.00365913
|
|
Force max component initial, final = 0.0845325 0.00040908
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.159722 (88.735)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143743 (0.798575)
|
|
Outpt time (%) = 0.00120521 (0.669563)
|
|
Other time (%) = 0.0176342 (9.79681)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1881 0 -2213.3374 -2213.3374 -3383.3731 3383.3731
|
|
1882 9.3774045e-17 -2213.3374 -2213.3374 -3383.3731 3383.3731
|
|
Loop time of 0.00213504 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738589 -2213.33738589 -2213.33738589
|
|
Force two-norm initial, final = 0.00365913 0.00365913
|
|
Force max component initial, final = 0.00040908 0.00040908
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (86.6555)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.759352)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000268698 (12.5851)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.2882 -2213.2882 -3394.5698 3394.5698
|
|
1760 1.774932e-10 -2213.2882 -2213.2882 -3394.5697 3394.5697
|
|
1770 1.9461491e-09 -2213.2882 -2213.2882 -3394.5691 3394.5691
|
|
1780 9.5037133e-09 -2213.2882 -2213.2882 -3394.5663 3394.5663
|
|
1790 5.1110445e-08 -2213.2883 -2213.2883 -3394.5512 3394.5512
|
|
1800 2.0146144e-07 -2213.2884 -2213.2884 -3394.4963 3394.4963
|
|
1810 9.6653637e-07 -2213.2888 -2213.2888 -3394.2201 3394.2201
|
|
1820 3.6306135e-06 -2213.2904 -2213.2904 -3393.293 3393.293
|
|
1830 1.6479396e-05 -2213.2969 -2213.2969 -3389.7731 3389.7731
|
|
1840 3.6945308e-05 -2213.3114 -2213.3114 -3388.3474 3388.3474
|
|
1850 4.1822303e-05 -2213.3316 -2213.3316 -3384.1539 3384.1539
|
|
1860 9.4257117e-07 -2213.3339 -2213.3339 -3380.3454 3380.3454
|
|
1870 5.1701159e-07 -2213.3349 -2213.3349 -3382.7389 3382.7389
|
|
1880 2.0407987e-06 -2213.3362 -2213.3362 -3382.3143 3382.3143
|
|
1890 4.1811427e-08 -2213.3372 -2213.3372 -3382.5545 3382.5545
|
|
1900 1.7530475e-08 -2213.3373 -2213.3373 -3383.4519 3383.4519
|
|
1910 1.1946411e-07 -2213.3373 -2213.3373 -3383.408 3383.408
|
|
1920 3.5342023e-09 -2213.3374 -2213.3374 -3383.2108 3383.2108
|
|
1922 6.6728658e-09 -2213.3374 -2213.3374 -3383.3465 3383.3465
|
|
Loop time of 0.176228 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28822947 -2213.33737189 -2213.33737263
|
|
Force two-norm initial, final = 0.453321 0.00681964
|
|
Force max component initial, final = 0.0773247 0.0007306
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.152769 (86.6884)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00138092 (0.783599)
|
|
Outpt time (%) = 0.00115585 (0.655885)
|
|
Other time (%) = 0.0209219 (11.8721)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1922 0 -2213.3374 -2213.3374 -3383.3465 3383.3465
|
|
1923 3.2572381e-16 -2213.3374 -2213.3374 -3383.3465 3383.3465
|
|
Loop time of 0.00220394 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737263 -2213.33737263 -2213.33737263
|
|
Force two-norm initial, final = 0.00681964 0.00681964
|
|
Force max component initial, final = 0.0007306 0.0007306
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186896 (84.801)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.724794)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000319004 (14.4743)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.2882 -2213.2882 -3395.5242 3395.5242
|
|
1810 1.7623222e-10 -2213.2882 -2213.2882 -3395.5242 3395.5242
|
|
1820 1.9323191e-09 -2213.2882 -2213.2882 -3395.5234 3395.5234
|
|
1830 9.4360814e-09 -2213.2882 -2213.2882 -3395.52 3395.52
|
|
1840 5.0744172e-08 -2213.2882 -2213.2882 -3395.5014 3395.5014
|
|
1850 1.9997618e-07 -2213.2883 -2213.2883 -3395.4337 3395.4337
|
|
1860 9.5854836e-07 -2213.2888 -2213.2888 -3395.0932 3395.0932
|
|
1870 3.5899885e-06 -2213.2903 -2213.2903 -3393.9527 3393.9527
|
|
1880 1.627482e-05 -2213.2968 -2213.2968 -3389.6857 3389.6857
|
|
1890 3.7301146e-05 -2213.3114 -2213.3114 -3388.4494 3388.4494
|
|
1900 4.1935908e-05 -2213.3317 -2213.3317 -3384.1455 3384.1455
|
|
1910 2.0627413e-06 -2213.3343 -2213.3343 -3381.7569 3381.7569
|
|
1920 8.3401267e-07 -2213.3347 -2213.3347 -3382.9585 3382.9585
|
|
1930 2.9324772e-06 -2213.3362 -2213.3362 -3382.4607 3382.4607
|
|
1940 8.4654282e-08 -2213.3369 -2213.3369 -3383.4349 3383.4349
|
|
1950 4.776711e-08 -2213.3369 -2213.3369 -3383.3978 3383.3978
|
|
1960 3.7560805e-07 -2213.3371 -2213.3371 -3383.2198 3383.2198
|
|
1970 3.7117247e-07 -2213.3374 -2213.3374 -3383.756 3383.756
|
|
1980 3.4049718e-09 -2213.3374 -2213.3374 -3383.2716 3383.2716
|
|
1981 4.2383146e-09 -2213.3374 -2213.3374 -3383.3553 3383.3553
|
|
Loop time of 0.186222 on 1 procs for 181 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28819682 -2213.33738529 -2213.33738567
|
|
Force two-norm initial, final = 0.451708 0.00393386
|
|
Force max component initial, final = 0.0699404 0.000473916
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.160828 (86.3634)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00144529 (0.776113)
|
|
Outpt time (%) = 0.00122023 (0.655253)
|
|
Other time (%) = 0.0227289 (12.2053)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1981 0 -2213.3374 -2213.3374 -3383.3553 3383.3553
|
|
1982 1.0838361e-16 -2213.3374 -2213.3374 -3383.3553 3383.3553
|
|
Loop time of 0.00213885 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738567 -2213.33738567 -2213.33738567
|
|
Force two-norm initial, final = 0.00393386 0.00393386
|
|
Force max component initial, final = 0.000473916 0.000473916
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184822 (86.4118)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.746851)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000274658 (12.8414)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.2899 -2213.2899 -3395.9363 3395.9363
|
|
1860 1.8824787e-10 -2213.2899 -2213.2899 -3395.9362 3395.9362
|
|
1870 2.0640471e-09 -2213.2899 -2213.2899 -3395.9353 3395.9353
|
|
1880 1.0078864e-08 -2213.2899 -2213.2899 -3395.9315 3395.9315
|
|
1890 5.4187895e-08 -2213.2899 -2213.2899 -3395.9106 3395.9106
|
|
1900 2.1333467e-07 -2213.29 -2213.29 -3395.8344 3395.8344
|
|
1910 1.0180321e-06 -2213.2905 -2213.2905 -3395.451 3395.451
|
|
1920 3.7473827e-06 -2213.2921 -2213.2921 -3394.1659 3394.1659
|
|
1930 1.6063922e-05 -2213.2984 -2213.2984 -3389.3693 3389.3693
|
|
1940 3.595212e-05 -2213.3125 -2213.3125 -3388.4214 3388.4214
|
|
1950 4.0353056e-05 -2213.3322 -2213.3322 -3384.0285 3384.0285
|
|
1960 2.0900944e-06 -2213.3344 -2213.3344 -3381.443 3381.443
|
|
1970 8.2510451e-07 -2213.3348 -2213.3348 -3382.9771 3382.9771
|
|
1980 2.8071336e-06 -2213.3362 -2213.3362 -3382.318 3382.318
|
|
1990 9.8665818e-08 -2213.3369 -2213.3369 -3383.4363 3383.4363
|
|
2000 4.6254698e-08 -2213.337 -2213.337 -3383.3877 3383.3877
|
|
2010 3.4776093e-07 -2213.3372 -2213.3372 -3383.1535 3383.1535
|
|
2020 3.4956322e-07 -2213.3374 -2213.3374 -3383.747 3383.747
|
|
2030 6.9913967e-09 -2213.3374 -2213.3374 -3383.2284 3383.2284
|
|
2031 8.4510543e-09 -2213.3374 -2213.3374 -3383.3431 3383.3431
|
|
Loop time of 0.180184 on 1 procs for 181 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28985688 -2213.33738481 -2213.33738545
|
|
Force two-norm initial, final = 0.466853 0.00419611
|
|
Force max component initial, final = 0.0685554 0.000580546
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.159552 (88.5492)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00146699 (0.814161)
|
|
Outpt time (%) = 0.00121593 (0.674829)
|
|
Other time (%) = 0.0179496 (9.9618)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2031 0 -2213.3374 -2213.3374 -3383.3431 3383.3431
|
|
2032 1.2331587e-16 -2213.3374 -2213.3374 -3383.3431 3383.3431
|
|
Loop time of 0.0021379 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738545 -2213.33738545 -2213.33738545
|
|
Force two-norm initial, final = 0.00419611 0.00419611
|
|
Force max component initial, final = 0.000580546 0.000580546
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186181 (87.086)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.802944)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000258923 (12.1111)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.2887 -2213.2887 -3394.8138 3394.8138
|
|
1910 1.7905479e-10 -2213.2887 -2213.2887 -3394.8137 3394.8137
|
|
1920 1.9632476e-09 -2213.2887 -2213.2887 -3394.813 3394.813
|
|
1930 9.5866134e-09 -2213.2887 -2213.2887 -3394.81 3394.81
|
|
1940 5.1540259e-08 -2213.2887 -2213.2887 -3394.7933 3394.7933
|
|
1950 2.0289485e-07 -2213.2888 -2213.2888 -3394.7326 3394.7326
|
|
1960 9.6795888e-07 -2213.2893 -2213.2893 -3394.4269 3394.4269
|
|
1970 3.5664973e-06 -2213.2908 -2213.2908 -3393.3985 3393.3985
|
|
1980 1.5846645e-05 -2213.2971 -2213.2971 -3389.5309 3389.5309
|
|
1990 3.9202197e-05 -2213.3125 -2213.3125 -3388.6849 3388.6849
|
|
2000 4.172563e-05 -2213.3326 -2213.3326 -3383.6198 3383.6198
|
|
2010 2.0082097e-06 -2213.3343 -2213.3343 -3381.4971 3381.4971
|
|
2020 9.110794e-07 -2213.3348 -2213.3348 -3382.8342 3382.8342
|
|
2030 3.0346665e-06 -2213.3363 -2213.3363 -3382.3681 3382.3681
|
|
2040 8.8951148e-08 -2213.3369 -2213.3369 -3383.212 3383.212
|
|
2050 3.1480074e-07 -2213.3371 -2213.3371 -3383.9076 3383.9076
|
|
2060 5.3605268e-08 -2213.3373 -2213.3373 -3383.7598 3383.7598
|
|
2070 2.3357824e-08 -2213.3373 -2213.3373 -3383.296 3383.296
|
|
2080 1.1139111e-07 -2213.3373 -2213.3373 -3383.6227 3383.6227
|
|
2087 1.9494699e-08 -2213.3373 -2213.3373 -3383.4073 3383.4073
|
|
Loop time of 0.185696 on 1 procs for 187 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28870784 -2213.33734852 -2213.33734994
|
|
Force two-norm initial, final = 0.455311 0.0070539
|
|
Force max component initial, final = 0.0524376 0.000475323
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 187 187
|
|
|
|
Pair time (%) = 0.164719 (88.7034)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00148201 (0.798084)
|
|
Outpt time (%) = 0.00120521 (0.649021)
|
|
Other time (%) = 0.01829 (9.84946)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2087 0 -2213.3373 -2213.3373 -3383.4073 3383.4073
|
|
2088 3.48486e-16 -2213.3373 -2213.3373 -3383.4073 3383.4073
|
|
Loop time of 0.002141 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734994 -2213.33734994 -2213.33734994
|
|
Force two-norm initial, final = 0.0070539 0.0070539
|
|
Force max component initial, final = 0.000475323 0.000475323
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018568 (86.7261)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.790646)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000267267 (12.4833)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1710 1.5731887e-10 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1720 1.7248712e-09 -2213.3083 -2213.3083 -3384.0323 3384.0323
|
|
1730 8.4212867e-09 -2213.3083 -2213.3083 -3384.033 3384.033
|
|
1740 4.5239509e-08 -2213.3083 -2213.3083 -3384.0373 3384.0373
|
|
1750 1.7750749e-07 -2213.3084 -2213.3084 -3384.0529 3384.0529
|
|
1760 8.3420022e-07 -2213.3088 -2213.3088 -3384.129 3384.129
|
|
1770 2.8846365e-06 -2213.31 -2213.31 -3384.3554 3384.3554
|
|
1780 9.4000369e-06 -2213.3139 -2213.3139 -3384.7844 3384.7844
|
|
1790 1.706912e-05 -2213.321 -2213.321 -3383.9207 3383.9207
|
|
1800 2.5249069e-05 -2213.3324 -2213.3324 -3383.238 3383.238
|
|
1810 1.6751945e-06 -2213.3355 -2213.3355 -3384.0028 3384.0028
|
|
1820 6.8385236e-07 -2213.3358 -2213.3358 -3383.9163 3383.9163
|
|
1830 1.4873023e-06 -2213.3366 -2213.3366 -3383.62 3383.62
|
|
1840 5.2343858e-08 -2213.3371 -2213.3371 -3383.4586 3383.4586
|
|
1850 6.77409e-08 -2213.3372 -2213.3372 -3383.2543 3383.2543
|
|
1860 2.1331795e-07 -2213.3373 -2213.3373 -3383.3148 3383.3148
|
|
1870 1.4883088e-08 -2213.3373 -2213.3373 -3383.3886 3383.3886
|
|
1880 1.7248334e-08 -2213.3374 -2213.3374 -3383.4452 3383.4452
|
|
1882 2.2128494e-08 -2213.3374 -2213.3374 -3383.4331 3383.4331
|
|
Loop time of 0.178704 on 1 procs for 182 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3082919 -2213.33735691 -2213.33735809
|
|
Force two-norm initial, final = 0.426782 0.00849827
|
|
Force max component initial, final = 0.0429426 0.000694099
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 182 182
|
|
|
|
Pair time (%) = 0.159928 (89.493)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00146508 (0.819837)
|
|
Outpt time (%) = 0.00119638 (0.669478)
|
|
Other time (%) = 0.016115 (9.01768)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1882 0 -2213.3374 -2213.3374 -3383.4331 3383.4331
|
|
1883 5.0580924e-16 -2213.3374 -2213.3374 -3383.4331 3383.4331
|
|
Loop time of 0.00213003 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735809 -2213.33735809 -2213.33735809
|
|
Force two-norm initial, final = 0.00849827 0.00849827
|
|
Force max component initial, final = 0.000694099 0.000694099
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (86.904)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.749944)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000262976 (12.3461)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.3267 -2213.3267 -3384.6823 3384.6823
|
|
1760 5.4181076e-11 -2213.3267 -2213.3267 -3384.6823 3384.6823
|
|
1770 5.9404706e-10 -2213.3267 -2213.3267 -3384.6823 3384.6823
|
|
1780 2.900232e-09 -2213.3267 -2213.3267 -3384.6823 3384.6823
|
|
1790 1.5577952e-08 -2213.3267 -2213.3267 -3384.6819 3384.6819
|
|
1800 6.1095713e-08 -2213.3267 -2213.3267 -3384.6806 3384.6806
|
|
1810 2.8627467e-07 -2213.3269 -2213.3269 -3384.6735 3384.6735
|
|
1820 9.7657513e-07 -2213.3273 -2213.3273 -3384.6431 3384.6431
|
|
1830 2.9358374e-06 -2213.3285 -2213.3285 -3384.4605 3384.4605
|
|
1840 6.8184037e-06 -2213.3308 -2213.3308 -3384.4055 3384.4055
|
|
1850 1.4126718e-07 -2213.3335 -2213.3335 -3383.7913 3383.7913
|
|
1860 1.7006663e-06 -2213.3343 -2213.3343 -3383.7908 3383.7908
|
|
1870 1.2097303e-07 -2213.3361 -2213.3361 -3383.6149 3383.6149
|
|
1880 4.5578059e-09 -2213.3365 -2213.3365 -3383.5349 3383.5349
|
|
1890 3.1099048e-07 -2213.3366 -2213.3366 -3383.442 3383.442
|
|
1900 5.4670681e-09 -2213.337 -2213.337 -3383.3954 3383.3954
|
|
1910 1.904652e-07 -2213.3371 -2213.3371 -3383.4421 3383.4421
|
|
1920 2.728737e-08 -2213.3372 -2213.3372 -3383.4097 3383.4097
|
|
1930 1.3458873e-08 -2213.3373 -2213.3373 -3383.4043 3383.4043
|
|
1940 3.8934592e-08 -2213.3373 -2213.3373 -3383.407 3383.407
|
|
1950 1.3395187e-07 -2213.3373 -2213.3373 -3383.4021 3383.4021
|
|
Loop time of 0.199142 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.32670816 -2213.33732473 -2213.33733405
|
|
Force two-norm initial, final = 0.250461 0.0401254
|
|
Force max component initial, final = 0.0268979 0.00257163
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.175105 (87.9299)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00157237 (0.789573)
|
|
Outpt time (%) = 0.00132895 (0.667336)
|
|
Other time (%) = 0.0211353 (10.6132)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.3373 -2213.3373 -3383.4021 3383.4021
|
|
1960 1.3906083e-12 -2213.3373 -2213.3373 -3383.4021 3383.4021
|
|
1970 1.5246029e-11 -2213.3373 -2213.3373 -3383.4021 3383.4021
|
|
1980 7.4415595e-11 -2213.3373 -2213.3373 -3383.4021 3383.4021
|
|
1990 3.992098e-10 -2213.3373 -2213.3373 -3383.4021 3383.4021
|
|
2000 1.5578861e-09 -2213.3373 -2213.3373 -3383.4021 3383.4021
|
|
2010 7.1268411e-09 -2213.3373 -2213.3373 -3383.4021 3383.4021
|
|
2020 2.1958198e-08 -2213.3373 -2213.3373 -3383.4017 3383.4017
|
|
2030 2.0907843e-08 -2213.3374 -2213.3374 -3383.3962 3383.3962
|
|
2040 2.1122635e-08 -2213.3374 -2213.3374 -3383.3963 3383.3963
|
|
2050 3.086201e-08 -2213.3374 -2213.3374 -3383.3894 3383.3894
|
|
2060 5.1052333e-07 -2213.3373 -2213.3373 -3383.3668 3383.3668
|
|
2070 0.0021983566 -2211.6158 -2211.6158 -3132.1562 3132.1562
|
|
2080 0.0010030576 -2213.3349 -2213.3349 -3383.0481 3383.0481
|
|
2090 4.3264695e-05 -2213.3356 -2213.3356 -3383.0445 3383.0445
|
|
2100 2.442377e-05 -2213.3371 -2213.3371 -3383.3193 3383.3193
|
|
2110 7.6810688e-05 -2213.3313 -2213.3313 -3382.6127 3382.6127
|
|
2120 0.00052340408 -2213.3362 -2213.3362 -3383.2404 3383.2404
|
|
2130 7.2230496e-05 -2213.3248 -2213.3248 -3381.466 3381.466
|
|
2140 2.7149688e-06 -2213.2944 -2213.2944 -3377.2844 3377.2844
|
|
2150 0.00059443483 -2213.1226 -2213.1226 -3352.4931 3352.4931
|
|
Loop time of 0.200035 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733405 -2212.95704562 -2213.12260669
|
|
Force two-norm initial, final = 0.0401254 3.95006
|
|
Force max component initial, final = 0.00257163 0.214944
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174461 (87.2151)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00157928 (0.789504)
|
|
Outpt time (%) = 0.00134778 (0.673772)
|
|
Other time (%) = 0.0226471 (11.3216)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.2525 -2213.2525 -3392.9731 3392.9731
|
|
1810 4.4985883e-10 -2213.2525 -2213.2525 -3392.9731 3392.9731
|
|
1820 4.9323663e-09 -2213.2525 -2213.2525 -3392.9733 3392.9733
|
|
1830 2.4082271e-08 -2213.2525 -2213.2525 -3392.9741 3392.9741
|
|
1840 1.2939735e-07 -2213.2526 -2213.2526 -3392.9783 3392.9783
|
|
1850 5.0822107e-07 -2213.2528 -2213.2528 -3392.9935 3392.9935
|
|
1860 2.3966695e-06 -2213.2539 -2213.2539 -3393.065 3393.065
|
|
1870 8.3735354e-06 -2213.2575 -2213.2575 -3393.2384 3393.2384
|
|
1880 2.566314e-05 -2213.2679 -2213.2679 -3392.8371 3392.8371
|
|
1890 5.1068342e-05 -2213.2849 -2213.2849 -3389.5957 3389.5957
|
|
1900 9.6529303e-07 -2213.3077 -2213.3077 -3387.3359 3387.3359
|
|
1910 1.2157692e-05 -2213.3136 -2213.3136 -3386.1323 3386.1323
|
|
1920 3.0494319e-05 -2213.3339 -2213.3339 -3383.6939 3383.6939
|
|
1930 2.6621489e-07 -2213.3356 -2213.3356 -3383.2501 3383.2501
|
|
1940 1.0940607e-06 -2213.3362 -2213.3362 -3383.377 3383.377
|
|
1950 2.4149185e-07 -2213.3363 -2213.3363 -3383.4466 3383.4466
|
|
1960 7.4881104e-08 -2213.3367 -2213.3367 -3383.3708 3383.3708
|
|
1970 2.5424309e-08 -2213.3367 -2213.3367 -3383.4288 3383.4288
|
|
1980 2.4678315e-07 -2213.3369 -2213.3369 -3383.4002 3383.4002
|
|
1990 6.0771676e-07 -2213.3372 -2213.3372 -3383.3921 3383.3921
|
|
2000 1.2605414e-09 -2213.3373 -2213.3373 -3383.4053 3383.4053
|
|
Loop time of 0.200839 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.25247142 -2213.33728083 -2213.33728118
|
|
Force two-norm initial, final = 0.721695 0.0131731
|
|
Force max component initial, final = 0.09625 0.0011228
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.175102 (87.185)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161171 (0.802488)
|
|
Outpt time (%) = 0.00134516 (0.669769)
|
|
Other time (%) = 0.0227807 (11.3427)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.3373 -2213.3373 -3383.4053 3383.4053
|
|
2010 1.4988181e-13 -2213.3373 -2213.3373 -3383.4053 3383.4053
|
|
2020 1.6434025e-12 -2213.3373 -2213.3373 -3383.4053 3383.4053
|
|
2030 8.025437e-12 -2213.3373 -2213.3373 -3383.4053 3383.4053
|
|
2040 4.3162629e-11 -2213.3373 -2213.3373 -3383.4053 3383.4053
|
|
2050 1.7020479e-10 -2213.3373 -2213.3373 -3383.4054 3383.4054
|
|
2060 8.1768741e-10 -2213.3373 -2213.3373 -3383.4059 3383.4059
|
|
2070 3.1082839e-09 -2213.3373 -2213.3373 -3383.4074 3383.4074
|
|
2080 1.4120787e-08 -2213.3373 -2213.3373 -3383.4121 3383.4121
|
|
2090 3.9795266e-08 -2213.3373 -2213.3373 -3383.4079 3383.4079
|
|
2100 1.0502164e-07 -2213.3374 -2213.3374 -3383.4002 3383.4002
|
|
2110 3.7862332e-08 -2213.3374 -2213.3374 -3383.3651 3383.3651
|
|
2120 4.8074438e-05 -2213.3142 -2213.3142 -3382.3105 3382.3105
|
|
2130 5.0141385e-05 -2213.2664 -2213.2664 -3373.0932 3373.0932
|
|
2140 6.5238623e-05 -2213.2793 -2213.2793 -3370.6102 3370.6102
|
|
2150 7.6103905e-05 -2213.3169 -2213.3169 -3383.6905 3383.6905
|
|
2160 3.3549338e-05 -2213.3236 -2213.3236 -3377.935 3377.935
|
|
2170 1.1486027e-05 -2213.3308 -2213.3308 -3382.5451 3382.5451
|
|
2180 1.1145424e-05 -2213.3343 -2213.3343 -3384.2057 3384.2057
|
|
2190 1.4109524e-05 -2213.337 -2213.337 -3384.121 3384.121
|
|
2200 2.2414997e-06 -2213.3372 -2213.3372 -3383.1497 3383.1497
|
|
Loop time of 0.24141 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33728118 -2213.33722327 -2213.33719181
|
|
Force two-norm initial, final = 0.0131731 0.116641
|
|
Force max component initial, final = 0.0011228 0.00928705
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174086 (72.1122)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159431 (0.660414)
|
|
Outpt time (%) = 0.00132823 (0.550197)
|
|
Other time (%) = 0.0644014 (26.6772)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
|
|
1760 2.7616267e-10 -2213.2325 -2213.2325 -3383.8767 3383.8767
|
|
1770 3.027999e-09 -2213.2325 -2213.2325 -3383.8778 3383.8778
|
|
1780 1.4785943e-08 -2213.2325 -2213.2325 -3383.8826 3383.8826
|
|
1790 7.9499255e-08 -2213.2326 -2213.2326 -3383.9088 3383.9088
|
|
1800 3.1298337e-07 -2213.2327 -2213.2327 -3384.0044 3384.0044
|
|
1810 1.494469e-06 -2213.2334 -2213.2334 -3384.4834 3384.4834
|
|
1820 5.4648979e-06 -2213.2358 -2213.2358 -3386.0671 3386.0671
|
|
1830 2.1413301e-05 -2213.2453 -2213.2453 -3391.787 3391.787
|
|
1840 4.9124535e-05 -2213.2649 -2213.2649 -3393.3398 3393.3398
|
|
1850 0.00011651605 -2213.3176 -2213.3176 -3385.1453 3385.1453
|
|
1860 5.0035615e-07 -2213.3365 -2213.3365 -3383.4247 3383.4247
|
|
1870 1.9491807e-07 -2213.3368 -2213.3368 -3383.3753 3383.3753
|
|
1880 3.9286921e-07 -2213.337 -2213.337 -3383.3745 3383.3745
|
|
1890 3.3579645e-08 -2213.3372 -2213.3372 -3383.2569 3383.2569
|
|
1900 1.4973044e-08 -2213.3372 -2213.3372 -3383.3303 3383.3303
|
|
1910 1.1569344e-07 -2213.3373 -2213.3373 -3383.4368 3383.4368
|
|
1913 1.533903e-07 -2213.3373 -2213.3373 -3383.4036 3383.4036
|
|
Loop time of 0.163834 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23252773 -2213.33732116 -2213.33733231
|
|
Force two-norm initial, final = 0.565454 0.00957009
|
|
Force max component initial, final = 0.0740597 0.000785422
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.143929 (87.8506)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00129771 (0.79209)
|
|
Outpt time (%) = 0.00105596 (0.644528)
|
|
Other time (%) = 0.0175512 (10.7128)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1913 0 -2213.3373 -2213.3373 -3383.4036 3383.4036
|
|
1920 3.2335153e-14 -2213.3373 -2213.3373 -3383.4036 3383.4036
|
|
1930 4.4652811e-13 -2213.3373 -2213.3373 -3383.4036 3383.4036
|
|
1940 2.6712539e-12 -2213.3373 -2213.3373 -3383.4036 3383.4036
|
|
1950 1.3502993e-11 -2213.3373 -2213.3373 -3383.4036 3383.4036
|
|
1960 5.9468046e-11 -2213.3373 -2213.3373 -3383.4036 3383.4036
|
|
1970 2.636778e-10 -2213.3373 -2213.3373 -3383.4036 3383.4036
|
|
1980 1.0992333e-09 -2213.3373 -2213.3373 -3383.4033 3383.4033
|
|
1990 4.6766816e-09 -2213.3373 -2213.3373 -3383.4021 3383.4021
|
|
2000 1.6632266e-08 -2213.3373 -2213.3373 -3383.3974 3383.3974
|
|
2010 4.8544209e-08 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
2020 6.4104268e-12 -2213.3374 -2213.3374 -3383.3995 3383.3995
|
|
2030 2.685826e-10 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
2040 3.6594936e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2050 1.6784142e-11 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2060 5.3185431e-11 -2213.3374 -2213.3374 -3383.3951 3383.3951
|
|
2070 1.1481825e-14 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2080 1.4340179e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2090 7.3026909e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2100 2.9789412e-14 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
2110 6.1422901e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2113 6.6880161e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.200194 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733231 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00957009 2.36789e-05
|
|
Force max component initial, final = 0.000785422 1.66827e-06
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174287 (87.059)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161147 (0.804954)
|
|
Outpt time (%) = 0.00139189 (0.695269)
|
|
Other time (%) = 0.0229037 (11.4407)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.2985 -2213.2985 -3389.6701 3389.6701
|
|
1810 8.1696449e-11 -2213.2985 -2213.2985 -3389.6701 3389.6701
|
|
1820 8.9575901e-10 -2213.2985 -2213.2985 -3389.6699 3389.6699
|
|
1830 4.3740158e-09 -2213.2985 -2213.2985 -3389.6691 3389.6691
|
|
1840 2.3514738e-08 -2213.2986 -2213.2986 -3389.6646 3389.6646
|
|
1850 9.2567712e-08 -2213.2986 -2213.2986 -3389.6484 3389.6484
|
|
1860 4.4114984e-07 -2213.2988 -2213.2988 -3389.566 3389.566
|
|
1870 1.6200351e-06 -2213.2995 -2213.2995 -3389.2786 3389.2786
|
|
1880 6.9267142e-06 -2213.3022 -2213.3022 -3388.0439 3388.0439
|
|
1890 2.3081563e-05 -2213.3101 -2213.3101 -3387.0324 3387.0324
|
|
1900 3.7686381e-07 -2213.3215 -2213.3215 -3385.2957 3385.2957
|
|
1910 6.5779148e-06 -2213.3246 -2213.3246 -3385.0295 3385.0295
|
|
1920 1.559642e-05 -2213.3355 -2213.3355 -3383.5908 3383.5908
|
|
1930 9.1749027e-08 -2213.3364 -2213.3364 -3383.4101 3383.4101
|
|
1940 5.2092457e-07 -2213.3367 -2213.3367 -3383.3617 3383.3617
|
|
1950 1.3577236e-07 -2213.3368 -2213.3368 -3383.3976 3383.3976
|
|
1960 3.749618e-08 -2213.337 -2213.337 -3383.3972 3383.3972
|
|
1970 1.4688763e-08 -2213.337 -2213.337 -3383.4057 3383.4057
|
|
1980 1.4045464e-07 -2213.3371 -2213.3371 -3383.4033 3383.4033
|
|
1990 3.1618777e-07 -2213.3373 -2213.3373 -3383.4029 3383.4029
|
|
2000 1.1600895e-09 -2213.3373 -2213.3373 -3383.3983 3383.3983
|
|
Loop time of 0.197562 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.29853768 -2213.3373398 -2213.33734011
|
|
Force two-norm initial, final = 0.307551 0.0110391
|
|
Force max component initial, final = 0.0277577 0.000865135
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174895 (88.5266)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00160694 (0.813386)
|
|
Outpt time (%) = 0.00134611 (0.681362)
|
|
Other time (%) = 0.0197141 (9.9787)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.3373 -2213.3373 -3383.3983 3383.3983
|
|
2010 1.0525277e-13 -2213.3373 -2213.3373 -3383.3983 3383.3983
|
|
2020 1.1540241e-12 -2213.3373 -2213.3373 -3383.3983 3383.3983
|
|
2030 5.634758e-12 -2213.3373 -2213.3373 -3383.3983 3383.3983
|
|
2040 3.0281224e-11 -2213.3373 -2213.3373 -3383.3983 3383.3983
|
|
2050 1.1905129e-10 -2213.3373 -2213.3373 -3383.3984 3383.3984
|
|
2060 5.6383846e-10 -2213.3373 -2213.3373 -3383.3989 3383.3989
|
|
2070 2.0539566e-09 -2213.3373 -2213.3373 -3383.4006 3383.4006
|
|
2080 9.2583032e-09 -2213.3373 -2213.3373 -3383.4057 3383.4057
|
|
2089 1.5299626e-08 -2213.3374 -2213.3374 -3383.403 3383.403
|
|
Loop time of 0.0884271 on 1 procs for 89 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734011 -2213.33735017 -2213.33735125
|
|
Force two-norm initial, final = 0.0110391 0.00665603
|
|
Force max component initial, final = 0.000865135 0.000441733
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 89 89
|
|
|
|
Pair time (%) = 0.0783184 (88.5683)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000710249 (0.803203)
|
|
Outpt time (%) = 0.000539541 (0.610154)
|
|
Other time (%) = 0.00885892 (10.0183)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.2668 -2213.2668 -3393.1148 3393.1148
|
|
1860 1.9178452e-10 -2213.2668 -2213.2668 -3393.1148 3393.1148
|
|
1870 2.1028402e-09 -2213.2668 -2213.2668 -3393.1146 3393.1146
|
|
1880 1.0268807e-08 -2213.2668 -2213.2668 -3393.1137 3393.1137
|
|
1890 5.5220593e-08 -2213.2668 -2213.2668 -3393.1087 3393.1087
|
|
1900 2.1763423e-07 -2213.2669 -2213.2669 -3393.0906 3393.0906
|
|
1910 1.0423743e-06 -2213.2674 -2213.2674 -3392.9979 3392.9979
|
|
1920 3.8906985e-06 -2213.2691 -2213.2691 -3392.6656 3392.6656
|
|
1930 1.6155528e-05 -2213.2754 -2213.2754 -3391.0308 3391.0308
|
|
1940 3.9789193e-05 -2213.2892 -2213.2892 -3388.5847 3388.5847
|
|
1950 6.7339896e-07 -2213.3092 -2213.3092 -3386.5836 3386.5836
|
|
1960 1.1585091e-05 -2213.3147 -2213.3147 -3385.9282 3385.9282
|
|
1970 2.8000946e-05 -2213.3342 -2213.3342 -3383.7283 3383.7283
|
|
1980 5.0426962e-08 -2213.3358 -2213.3358 -3383.4542 3383.4542
|
|
1990 6.7466757e-07 -2213.3362 -2213.3362 -3383.4498 3383.4498
|
|
2000 2.0958369e-07 -2213.3364 -2213.3364 -3383.474 3383.474
|
|
2010 2.8819699e-08 -2213.3367 -2213.3367 -3383.4206 3383.4206
|
|
2020 1.9275226e-08 -2213.3368 -2213.3368 -3383.4409 3383.4409
|
|
2030 2.2717995e-07 -2213.3369 -2213.3369 -3383.4299 3383.4299
|
|
2040 5.3339255e-07 -2213.3372 -2213.3372 -3383.4059 3383.4059
|
|
2050 3.4693015e-08 -2213.3373 -2213.3373 -3383.3965 3383.3965
|
|
Loop time of 0.195968 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.26677965 -2213.33728802 -2213.33729312
|
|
Force two-norm initial, final = 0.471218 0.0108897
|
|
Force max component initial, final = 0.0964744 0.000753178
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.175083 (89.3427)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161481 (0.824016)
|
|
Outpt time (%) = 0.00132465 (0.675954)
|
|
Other time (%) = 0.0179455 (9.15737)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.3373 -2213.3373 -3383.3965 3383.3965
|
|
2060 1.024242e-13 -2213.3373 -2213.3373 -3383.3965 3383.3965
|
|
2070 1.1230932e-12 -2213.3373 -2213.3373 -3383.3965 3383.3965
|
|
2080 5.4858189e-12 -2213.3373 -2213.3373 -3383.3965 3383.3965
|
|
2090 2.9536608e-11 -2213.3373 -2213.3373 -3383.3966 3383.3966
|
|
2100 1.1704588e-10 -2213.3373 -2213.3373 -3383.3967 3383.3967
|
|
2110 5.7427498e-10 -2213.3373 -2213.3373 -3383.3975 3383.3975
|
|
2120 2.3986645e-09 -2213.3373 -2213.3373 -3383.4 3383.4
|
|
2130 1.4907906e-08 -2213.3373 -2213.3373 -3383.4079 3383.4079
|
|
2139 3.0144818e-08 -2213.3373 -2213.3373 -3383.4044 3383.4044
|
|
Loop time of 0.0879011 on 1 procs for 89 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33729312 -2213.33731094 -2213.33731305
|
|
Force two-norm initial, final = 0.0108897 0.0094118
|
|
Force max component initial, final = 0.000753178 0.000604305
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 89 89
|
|
|
|
Pair time (%) = 0.0789642 (89.833)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000726938 (0.826995)
|
|
Outpt time (%) = 0.000527143 (0.599701)
|
|
Other time (%) = 0.0076828 (8.74028)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.3045 -2213.3045 -3397.6575 3397.6575
|
|
1810 1.3789873e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573
|
|
1820 1.5119687e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555
|
|
1830 7.3822813e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479
|
|
1840 3.9672379e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061
|
|
1850 1.5584463e-07 -2213.3046 -2213.3046 -3397.454 3397.454
|
|
1860 7.3731228e-07 -2213.305 -2213.305 -3396.6922 3396.6922
|
|
1870 2.5999041e-06 -2213.3062 -2213.3062 -3394.1846 3394.1846
|
|
1880 9.4383976e-06 -2213.3104 -2213.3104 -3385.4051 3385.4051
|
|
1890 2.4507641e-05 -2213.3202 -2213.3202 -3385.8815 3385.8815
|
|
1900 2.9298041e-05 -2213.3332 -2213.3332 -3384.8769 3384.8769
|
|
1910 9.343264e-07 -2213.336 -2213.336 -3388.2627 3388.2627
|
|
1920 1.1012718e-07 -2213.3368 -2213.3368 -3387.8022 3387.8022
|
|
1930 7.3638284e-07 -2213.3372 -2213.3372 -3382.6599 3382.6599
|
|
1940 8.368028e-08 -2213.3372 -2213.3372 -3381.3327 3381.3327
|
|
1950 4.4423763e-08 -2213.3373 -2213.3373 -3384.5657 3384.5657
|
|
1960 9.8981937e-08 -2213.3373 -2213.3373 -3382.55 3382.55
|
|
1970 2.2857223e-08 -2213.3374 -2213.3374 -3383.3043 3383.3043
|
|
1980 5.6675196e-08 -2213.3374 -2213.3374 -3383.8922 3383.8922
|
|
1987 4.6664832e-08 -2213.3374 -2213.3374 -3383.4113 3383.4113
|
|
Loop time of 0.185138 on 1 procs for 187 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30454791 -2213.33738473 -2213.33738595
|
|
Force two-norm initial, final = 0.399572 0.00529531
|
|
Force max component initial, final = 0.0884399 0.000362017
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 187 187
|
|
|
|
Pair time (%) = 0.164868 (89.0512)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00147223 (0.795209)
|
|
Outpt time (%) = 0.00119567 (0.645826)
|
|
Other time (%) = 0.0176024 (9.50774)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1987 0 -2213.3374 -2213.3374 -3383.4113 3383.4113
|
|
1988 1.9638524e-16 -2213.3374 -2213.3374 -3383.4113 3383.4113
|
|
Loop time of 0.0021112 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738595 -2213.33738595 -2213.33738595
|
|
Force two-norm initial, final = 0.00529531 0.00529531
|
|
Force max component initial, final = 0.000362017 0.000362017
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184822 (87.5438)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.767928)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000246763 (11.6883)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.3051 -2213.3051 -3384.6926 3384.6926
|
|
1860 2.2026309e-10 -2213.3051 -2213.3051 -3384.6926 3384.6926
|
|
1870 2.4150624e-09 -2213.3051 -2213.3051 -3384.6926 3384.6926
|
|
1880 1.1792606e-08 -2213.3051 -2213.3051 -3384.6928 3384.6928
|
|
1890 6.339174e-08 -2213.3052 -2213.3052 -3384.6935 3384.6935
|
|
1900 2.4944746e-07 -2213.3053 -2213.3053 -3384.6962 3384.6962
|
|
1910 1.186355e-06 -2213.3059 -2213.3059 -3384.709 3384.709
|
|
1920 4.290202e-06 -2213.3077 -2213.3077 -3384.7429 3384.7429
|
|
1930 1.4826669e-05 -2213.3136 -2213.3136 -3384.7602 3384.7602
|
|
1940 2.2481867e-05 -2213.3214 -2213.3214 -3385.0949 3385.0949
|
|
1950 4.0524628e-07 -2213.3288 -2213.3288 -3383.5473 3383.5473
|
|
1960 3.5871254e-06 -2213.3306 -2213.3306 -3384.2575 3384.2575
|
|
1970 8.7880566e-06 -2213.3362 -2213.3362 -3383.4953 3383.4953
|
|
1980 1.1300848e-07 -2213.3368 -2213.3368 -3383.663 3383.663
|
|
1990 3.9126046e-07 -2213.337 -2213.337 -3383.4452 3383.4452
|
|
2000 8.0326881e-08 -2213.3371 -2213.3371 -3383.3704 3383.3704
|
|
2010 4.4603497e-08 -2213.3372 -2213.3372 -3383.4713 3383.4713
|
|
2020 1.1371976e-08 -2213.3372 -2213.3372 -3383.3986 3383.3986
|
|
2030 8.030194e-08 -2213.3372 -2213.3372 -3383.4319 3383.4319
|
|
2040 2.0007017e-07 -2213.3373 -2213.3373 -3383.4241 3383.4241
|
|
2050 1.0606066e-09 -2213.3374 -2213.3374 -3383.4012 3383.4012
|
|
Loop time of 0.198935 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.30513354 -2213.33735395 -2213.33735423
|
|
Force two-norm initial, final = 0.504994 0.0115915
|
|
Force max component initial, final = 0.0723078 0.000901001
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.175213 (88.0754)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159216 (0.800341)
|
|
Outpt time (%) = 0.00132751 (0.667311)
|
|
Other time (%) = 0.0208025 (10.4569)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.3374 -2213.3374 -3383.4012 3383.4012
|
|
2060 1.1604997e-13 -2213.3374 -2213.3374 -3383.4012 3383.4012
|
|
2070 1.2723638e-12 -2213.3374 -2213.3374 -3383.4012 3383.4012
|
|
2080 6.2113659e-12 -2213.3374 -2213.3374 -3383.4012 3383.4012
|
|
2090 3.3349207e-11 -2213.3374 -2213.3374 -3383.4012 3383.4012
|
|
2100 1.3056858e-10 -2213.3374 -2213.3374 -3383.4011 3383.4011
|
|
2110 6.0715199e-10 -2213.3374 -2213.3374 -3383.4007 3383.4007
|
|
2120 2.0118502e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
2130 5.2957628e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
2140 1.2981866e-08 -2213.3374 -2213.3374 -3383.3961 3383.3961
|
|
2145 2.2198235e-08 -2213.3374 -2213.3374 -3383.3982 3383.3982
|
|
Loop time of 0.0939829 on 1 procs for 95 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735423 -2213.33736794 -2213.33736963
|
|
Force two-norm initial, final = 0.0115915 0.00485617
|
|
Force max component initial, final = 0.000901001 0.000347963
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 95 95
|
|
|
|
Pair time (%) = 0.0837173 (89.0772)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000761032 (0.809756)
|
|
Outpt time (%) = 0.000595093 (0.633192)
|
|
Other time (%) = 0.00890946 (9.47987)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.2658 -2213.2658 -3391.3565 3391.3565
|
|
1910 1.0105859e-10 -2213.2658 -2213.2658 -3391.3565 3391.3565
|
|
1920 1.108104e-09 -2213.2658 -2213.2658 -3391.3564 3391.3564
|
|
1930 5.4121505e-09 -2213.2658 -2213.2658 -3391.356 3391.356
|
|
1940 2.9129062e-08 -2213.2658 -2213.2658 -3391.3538 3391.3538
|
|
1950 1.1521998e-07 -2213.2659 -2213.2659 -3391.3458 3391.3458
|
|
1960 5.6094395e-07 -2213.2662 -2213.2662 -3391.3051 3391.3051
|
|
1970 2.2380833e-06 -2213.2671 -2213.2671 -3391.1637 3391.1637
|
|
1980 1.2288612e-05 -2213.2718 -2213.2718 -3390.5339 3390.5339
|
|
1990 4.195964e-05 -2213.2866 -2213.2866 -3389.4403 3389.4403
|
|
2000 6.8471773e-07 -2213.3075 -2213.3075 -3387.0807 3387.0807
|
|
2010 1.2186703e-05 -2213.3133 -2213.3133 -3386.1121 3386.1121
|
|
2020 3.0677768e-05 -2213.3341 -2213.3341 -3383.752 3383.752
|
|
2030 4.6946048e-08 -2213.3358 -2213.3358 -3383.5559 3383.5559
|
|
2040 6.7897931e-07 -2213.3362 -2213.3362 -3383.4213 3383.4213
|
|
2050 2.0617284e-07 -2213.3364 -2213.3364 -3383.4287 3383.4287
|
|
2060 2.940899e-08 -2213.3367 -2213.3367 -3383.4607 3383.4607
|
|
2070 1.9463565e-08 -2213.3368 -2213.3368 -3383.4467 3383.4467
|
|
2080 2.3539723e-07 -2213.3369 -2213.3369 -3383.4281 3383.4281
|
|
2090 6.2044379e-07 -2213.3372 -2213.3372 -3383.4143 3383.4143
|
|
2100 1.481043e-09 -2213.3373 -2213.3373 -3383.4113 3383.4113
|
|
Loop time of 0.193761 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.26583146 -2213.33728753 -2213.33728788
|
|
Force two-norm initial, final = 0.342059 0.0109453
|
|
Force max component initial, final = 0.0408205 0.000748566
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.175138 (90.3885)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00160098 (0.826265)
|
|
Outpt time (%) = 0.00133228 (0.687591)
|
|
Other time (%) = 0.0156901 (8.09765)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.3373 -2213.3373 -3383.4113 3383.4113
|
|
2110 1.0347368e-13 -2213.3373 -2213.3373 -3383.4113 3383.4113
|
|
2120 1.1345759e-12 -2213.3373 -2213.3373 -3383.4113 3383.4113
|
|
2130 5.5410221e-12 -2213.3373 -2213.3373 -3383.4113 3383.4113
|
|
2140 2.9814664e-11 -2213.3373 -2213.3373 -3383.4113 3383.4113
|
|
2150 1.1772809e-10 -2213.3373 -2213.3373 -3383.4113 3383.4113
|
|
2160 5.6999421e-10 -2213.3373 -2213.3373 -3383.4112 3383.4112
|
|
2170 2.1915876e-09 -2213.3373 -2213.3373 -3383.4108 3383.4108
|
|
2180 1.0434534e-08 -2213.3373 -2213.3373 -3383.409 3383.409
|
|
2190 3.639196e-08 -2213.3373 -2213.3373 -3383.4048 3383.4048
|
|
2195 6.9013979e-08 -2213.3373 -2213.3373 -3383.401 3383.401
|
|
Loop time of 0.0928531 on 1 procs for 95 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33728788 -2213.33732456 -2213.33732961
|
|
Force two-norm initial, final = 0.0109453 0.00832137
|
|
Force max component initial, final = 0.000748566 0.000533858
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 95 95
|
|
|
|
Pair time (%) = 0.0839596 (90.422)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00076437 (0.823204)
|
|
Outpt time (%) = 0.000600338 (0.646546)
|
|
Other time (%) = 0.00752878 (8.10827)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.2261 -2213.2261 -3403.6123 3403.6123
|
|
1860 2.1446465e-10 -2213.2261 -2213.2261 -3403.6121 3403.6121
|
|
1870 2.3515185e-09 -2213.2261 -2213.2261 -3403.6104 3403.6104
|
|
1880 1.1483042e-08 -2213.2262 -2213.2262 -3403.6027 3403.6027
|
|
1890 6.1748941e-08 -2213.2262 -2213.2262 -3403.5608 3403.5608
|
|
1900 2.4329687e-07 -2213.2263 -2213.2263 -3403.4083 3403.4083
|
|
1910 1.1652553e-06 -2213.2269 -2213.2269 -3402.6418 3402.6418
|
|
1920 4.3581266e-06 -2213.2287 -2213.2287 -3400.0857 3400.0857
|
|
1930 1.9961784e-05 -2213.2368 -2213.2368 -3390.8335 3390.8335
|
|
1940 5.5562233e-05 -2213.2597 -2213.2597 -3390.5052 3390.5052
|
|
1950 0.00012121921 -2213.3164 -2213.3164 -3386.3664 3386.3664
|
|
1960 1.9399983e-06 -2213.3348 -2213.3348 -3381.5741 3381.5741
|
|
1970 5.5093686e-07 -2213.3353 -2213.3353 -3384.8396 3384.8396
|
|
1980 1.7670948e-06 -2213.3361 -2213.3361 -3383.9243 3383.9243
|
|
1990 1.323005e-07 -2213.3371 -2213.3371 -3381.4938 3381.4938
|
|
2000 2.8490521e-08 -2213.3371 -2213.3371 -3383.8648 3383.8648
|
|
2010 1.5269199e-07 -2213.3372 -2213.3372 -3383.5592 3383.5592
|
|
2020 7.0633386e-09 -2213.3373 -2213.3373 -3383.0802 3383.0802
|
|
2029 4.2502865e-08 -2213.3373 -2213.3373 -3383.4605 3383.4605
|
|
Loop time of 0.178432 on 1 procs for 179 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.22614687 -2213.33732444 -2213.33732986
|
|
Force two-norm initial, final = 0.498302 0.00859783
|
|
Force max component initial, final = 0.055075 0.000570062
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 179 179
|
|
|
|
Pair time (%) = 0.158396 (88.7708)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140953 (0.789954)
|
|
Outpt time (%) = 0.00113034 (0.633486)
|
|
Other time (%) = 0.0174966 (9.80575)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2029 0 -2213.3373 -2213.3373 -3383.4605 3383.4605
|
|
2030 5.1773025e-16 -2213.3373 -2213.3373 -3383.4605 3383.4605
|
|
Loop time of 0.00240016 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732986 -2213.33732986 -2213.33732986
|
|
Force two-norm initial, final = 0.00859783 0.00859783
|
|
Force max component initial, final = 0.000570062 0.000570062
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019989 (83.282)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.705275)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000384331 (16.0127)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
|
|
1910 1.0381572e-09 -2213.2799 -2213.2799 -3383.5968 3383.5968
|
|
1920 1.1382172e-08 -2213.2799 -2213.2799 -3383.598 3383.598
|
|
1930 5.5562089e-08 -2213.2799 -2213.2799 -3383.6034 3383.6034
|
|
1940 2.9823986e-07 -2213.2801 -2213.2801 -3383.633 3383.633
|
|
1950 1.1663696e-06 -2213.2806 -2213.2806 -3383.7399 3383.7399
|
|
1960 5.393638e-06 -2213.2832 -2213.2832 -3384.2605 3384.2605
|
|
1970 1.7284441e-05 -2213.2906 -2213.2906 -3385.7989 3385.7989
|
|
1980 3.1838986e-05 -2213.3043 -2213.3043 -3388.798 3388.798
|
|
1990 3.6856345e-05 -2213.3154 -2213.3154 -3386.4784 3386.4784
|
|
2000 1.6366631e-06 -2213.3265 -2213.3265 -3386.3952 3386.3952
|
|
2010 6.1431314e-06 -2213.3296 -2213.3296 -3384.3651 3384.3651
|
|
2020 5.9238067e-07 -2213.333 -2213.333 -3383.9873 3383.9873
|
|
2030 3.3279917e-06 -2213.3346 -2213.3346 -3384.1181 3384.1181
|
|
2040 6.1258087e-07 -2213.3349 -2213.3349 -3383.7016 3383.7016
|
|
2050 2.1491186e-06 -2213.3361 -2213.3361 -3383.498 3383.498
|
|
2060 1.7726033e-07 -2213.3371 -2213.3371 -3383.2659 3383.2659
|
|
2070 6.7732213e-08 -2213.3371 -2213.3371 -3383.5038 3383.5038
|
|
2080 3.3226473e-07 -2213.3372 -2213.3372 -3383.5866 3383.5866
|
|
2090 2.141833e-08 -2213.3373 -2213.3373 -3383.3395 3383.3395
|
|
2100 6.5561672e-08 -2213.3373 -2213.3373 -3383.3998 3383.3998
|
|
Loop time of 0.197681 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.27987891 -2213.33731575 -2213.33732177
|
|
Force two-norm initial, final = 1.09635 0.00983111
|
|
Force max component initial, final = 0.107427 0.000754018
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.175369 (88.713)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162721 (0.823148)
|
|
Outpt time (%) = 0.00134349 (0.679625)
|
|
Other time (%) = 0.0193415 (9.78418)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.3373 -2213.3373 -3383.3998 3383.3998
|
|
2110 8.34786e-14 -2213.3373 -2213.3373 -3383.3998 3383.3998
|
|
2120 9.1530262e-13 -2213.3373 -2213.3373 -3383.3998 3383.3998
|
|
2130 4.4693465e-12 -2213.3373 -2213.3373 -3383.3998 3383.3998
|
|
2140 2.402784e-11 -2213.3373 -2213.3373 -3383.3998 3383.3998
|
|
2150 9.4527302e-11 -2213.3373 -2213.3373 -3383.3998 3383.3998
|
|
2160 4.505991e-10 -2213.3373 -2213.3373 -3383.4 3383.4
|
|
2167 1.1108202e-09 -2213.3373 -2213.3373 -3383.4003 3383.4003
|
|
Loop time of 0.0667078 on 1 procs for 67 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732177 -2213.33732238 -2213.33732246
|
|
Force two-norm initial, final = 0.00983111 0.00937293
|
|
Force max component initial, final = 0.000754018 0.000697445
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 67 67
|
|
|
|
Pair time (%) = 0.0593133 (88.915)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000550032 (0.824538)
|
|
Outpt time (%) = 0.000397205 (0.59544)
|
|
Other time (%) = 0.00644732 (9.665)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2898 -2213.2898 -3389.0679 3389.0679
|
|
1960 1.713558e-10 -2213.2898 -2213.2898 -3389.0679 3389.0679
|
|
1970 1.8788566e-09 -2213.2898 -2213.2898 -3389.0679 3389.0679
|
|
1980 9.1752714e-09 -2213.2898 -2213.2898 -3389.0677 3389.0677
|
|
1990 4.9346385e-08 -2213.2899 -2213.2899 -3389.067 3389.067
|
|
2000 1.9459024e-07 -2213.29 -2213.29 -3389.0643 3389.0643
|
|
2010 9.3412389e-07 -2213.2904 -2213.2904 -3389.0498 3389.0498
|
|
2020 3.5132504e-06 -2213.2919 -2213.2919 -3388.9919 3388.9919
|
|
2030 1.4359122e-05 -2213.2975 -2213.2975 -3388.5821 3388.5821
|
|
2040 2.8176757e-05 -2213.3073 -2213.3073 -3387.4111 3387.4111
|
|
2050 5.339469e-07 -2213.3202 -2213.3202 -3385.866 3385.866
|
|
2060 7.2828017e-06 -2213.3237 -2213.3237 -3385.1269 3385.1269
|
|
2070 1.7118655e-05 -2213.3354 -2213.3354 -3383.5502 3383.5502
|
|
2080 4.1656697e-08 -2213.3364 -2213.3364 -3383.4496 3383.4496
|
|
2090 4.5491551e-07 -2213.3367 -2213.3367 -3383.3372 3383.3372
|
|
2100 1.3374278e-07 -2213.3368 -2213.3368 -3383.3241 3383.3241
|
|
2110 2.4238374e-08 -2213.337 -2213.337 -3383.4247 3383.4247
|
|
2120 1.2988983e-08 -2213.337 -2213.337 -3383.3899 3383.3899
|
|
2130 1.4191512e-07 -2213.3371 -2213.3371 -3383.3975 3383.3975
|
|
2140 3.2223992e-07 -2213.3373 -2213.3373 -3383.4215 3383.4215
|
|
2150 7.8053625e-10 -2213.3373 -2213.3373 -3383.4186 3383.4186
|
|
Loop time of 0.194623 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.28983178 -2213.33734072 -2213.33734093
|
|
Force two-norm initial, final = 0.445414 0.00925575
|
|
Force max component initial, final = 0.105566 0.00072048
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174852 (89.8413)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00157714 (0.810356)
|
|
Outpt time (%) = 0.00135136 (0.694346)
|
|
Other time (%) = 0.0168426 (8.65396)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.3373 -2213.3373 -3383.4186 3383.4186
|
|
2160 7.3993461e-14 -2213.3373 -2213.3373 -3383.4186 3383.4186
|
|
2170 8.1131084e-13 -2213.3373 -2213.3373 -3383.4186 3383.4186
|
|
2180 3.96199e-12 -2213.3373 -2213.3373 -3383.4186 3383.4186
|
|
2190 2.1307719e-11 -2213.3373 -2213.3373 -3383.4185 3383.4185
|
|
2200 8.4037221e-11 -2213.3373 -2213.3373 -3383.4184 3383.4184
|
|
2210 4.0375e-10 -2213.3373 -2213.3373 -3383.4177 3383.4177
|
|
2220 1.5627578e-09 -2213.3373 -2213.3373 -3383.4154 3383.4154
|
|
2230 8.8161046e-09 -2213.3373 -2213.3373 -3383.4065 3383.4065
|
|
2239 1.5063443e-08 -2213.3374 -2213.3374 -3383.4034 3383.4034
|
|
Loop time of 0.0877039 on 1 procs for 89 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734093 -2213.33735046 -2213.33735151
|
|
Force two-norm initial, final = 0.00925575 0.00661725
|
|
Force max component initial, final = 0.00072048 0.00043371
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 89 89
|
|
|
|
Pair time (%) = 0.0789332 (89.9996)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000721931 (0.823146)
|
|
Outpt time (%) = 0.000532866 (0.607573)
|
|
Other time (%) = 0.00751591 (8.56963)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2064 -2213.2064 -3397.8372 3397.8372
|
|
2010 6.4821489e-10 -2213.2064 -2213.2064 -3397.8372 3397.8372
|
|
2020 7.1073242e-09 -2213.2064 -2213.2064 -3397.8372 3397.8372
|
|
2030 3.4704894e-08 -2213.2064 -2213.2064 -3397.8371 3397.8371
|
|
2040 1.8656376e-07 -2213.2065 -2213.2065 -3397.8365 3397.8365
|
|
2050 7.3424672e-07 -2213.2069 -2213.2069 -3397.8341 3397.8341
|
|
2060 3.4940902e-06 -2213.2085 -2213.2085 -3397.8172 3397.8172
|
|
2070 1.2669119e-05 -2213.2139 -2213.2139 -3397.7017 3397.7017
|
|
2080 4.3972296e-05 -2213.2315 -2213.2315 -3396.1939 3396.1939
|
|
2090 7.0471086e-05 -2213.2554 -2213.2554 -3391.4548 3391.4548
|
|
2100 1.7427366e-06 -2213.29 -2213.29 -3388.4296 3388.4296
|
|
2110 1.9545717e-05 -2213.2996 -2213.2996 -3387.3889 3387.3889
|
|
2120 4.9933523e-05 -2213.3319 -2213.3319 -3383.8775 3383.8775
|
|
2130 6.39707e-07 -2213.3348 -2213.3348 -3383.611 3383.611
|
|
2140 1.9931749e-06 -2213.3356 -2213.3356 -3383.4698 3383.4698
|
|
2150 3.9216902e-07 -2213.3359 -2213.3359 -3383.5042 3383.5042
|
|
2160 3.1671937e-07 -2213.3364 -2213.3364 -3383.4531 3383.4531
|
|
2170 7.1661639e-08 -2213.3364 -2213.3364 -3383.4689 3383.4689
|
|
2180 3.7865548e-07 -2213.3367 -2213.3367 -3383.4632 3383.4632
|
|
2190 8.5481389e-07 -2213.3371 -2213.3371 -3383.4335 3383.4335
|
|
2200 1.2887326e-08 -2213.3373 -2213.3373 -3383.3811 3383.3811
|
|
Loop time of 0.194431 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.20642056 -2213.33725308 -2213.33725653
|
|
Force two-norm initial, final = 0.866312 0.0353853
|
|
Force max component initial, final = 0.239549 0.00262634
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.175208 (90.113)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161314 (0.829672)
|
|
Outpt time (%) = 0.00134444 (0.691475)
|
|
Other time (%) = 0.0162659 (8.36588)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.3373 -2213.3373 -3383.3811 3383.3811
|
|
2210 1.0814642e-12 -2213.3373 -2213.3373 -3383.3811 3383.3811
|
|
2220 1.1856879e-11 -2213.3373 -2213.3373 -3383.3811 3383.3811
|
|
2230 5.787768e-11 -2213.3373 -2213.3373 -3383.3811 3383.3811
|
|
2240 3.1060816e-10 -2213.3373 -2213.3373 -3383.3813 3383.3813
|
|
2250 1.2141091e-09 -2213.3373 -2213.3373 -3383.3817 3383.3817
|
|
2260 5.5967347e-09 -2213.3373 -2213.3373 -3383.3842 3383.3842
|
|
2270 1.7947236e-08 -2213.3373 -2213.3373 -3383.392 3383.392
|
|
2280 3.2836742e-08 -2213.3373 -2213.3373 -3383.4145 3383.4145
|
|
2290 4.8519918e-08 -2213.3373 -2213.3373 -3383.4032 3383.4032
|
|
2296 7.549393e-08 -2213.3373 -2213.3373 -3383.4049 3383.4049
|
|
Loop time of 0.0933979 on 1 procs for 96 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33725653 -2213.33732016 -2213.33732671
|
|
Force two-norm initial, final = 0.0353853 0.00872384
|
|
Force max component initial, final = 0.00262634 0.000615553
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 96 96
|
|
|
|
Pair time (%) = 0.0846906 (90.6772)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000774145 (0.828868)
|
|
Outpt time (%) = 0.000597715 (0.639967)
|
|
Other time (%) = 0.00733542 (7.85395)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2905 -2213.2905 -3385.4857 3385.4857
|
|
2060 2.8461311e-10 -2213.2905 -2213.2905 -3385.4857 3385.4857
|
|
2070 3.120491e-09 -2213.2906 -2213.2906 -3385.4864 3385.4864
|
|
2080 1.5233782e-08 -2213.2906 -2213.2906 -3385.4892 3385.4892
|
|
2090 8.1799558e-08 -2213.2906 -2213.2906 -3385.5047 3385.5047
|
|
2100 3.203926e-07 -2213.2907 -2213.2907 -3385.5609 3385.5609
|
|
2110 1.4922339e-06 -2213.2915 -2213.2915 -3385.8393 3385.8393
|
|
2120 4.9531612e-06 -2213.2936 -2213.2936 -3386.7193 3386.7193
|
|
2130 1.2711591e-05 -2213.2988 -2213.2988 -3389.2498 3389.2498
|
|
2140 2.9431366e-05 -2213.3087 -2213.3087 -3387.7032 3387.7032
|
|
2150 6.9337618e-07 -2213.3215 -2213.3215 -3385.7291 3385.7291
|
|
2160 6.929416e-06 -2213.3248 -2213.3248 -3385.1246 3385.1246
|
|
2170 1.7240574e-05 -2213.3351 -2213.3351 -3383.3606 3383.3606
|
|
2180 1.5254387e-06 -2213.3359 -2213.3359 -3382.932 3382.932
|
|
2190 3.6262192e-07 -2213.3363 -2213.3363 -3383.4234 3383.4234
|
|
2200 2.0609253e-07 -2213.3365 -2213.3365 -3383.1848 3383.1848
|
|
2210 1.3227823e-06 -2213.3369 -2213.3369 -3383.3032 3383.3032
|
|
2220 1.3913442e-08 -2213.337 -2213.337 -3383.4096 3383.4096
|
|
2230 8.1946071e-08 -2213.3371 -2213.3371 -3383.3805 3383.3805
|
|
2240 3.1433675e-07 -2213.3372 -2213.3372 -3383.3828 3383.3828
|
|
2250 3.2214989e-10 -2213.3373 -2213.3373 -3383.3942 3383.3942
|
|
Loop time of 0.194381 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.29054963 -2213.33732721 -2213.33732721
|
|
Force two-norm initial, final = 0.574041 0.0206004
|
|
Force max component initial, final = 0.0611461 0.00137398
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.17474 (89.8955)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00157905 (0.812346)
|
|
Outpt time (%) = 0.0013423 (0.690549)
|
|
Other time (%) = 0.0167198 (8.60157)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.3373 -2213.3373 -3383.3942 3383.3942
|
|
2260 3.6653885e-13 -2213.3373 -2213.3373 -3383.3942 3383.3942
|
|
2270 4.0186165e-12 -2213.3373 -2213.3373 -3383.3942 3383.3942
|
|
2280 1.9615585e-11 -2213.3373 -2213.3373 -3383.3942 3383.3942
|
|
2290 1.0525615e-10 -2213.3373 -2213.3373 -3383.3943 3383.3943
|
|
2300 4.1107547e-10 -2213.3373 -2213.3373 -3383.3944 3383.3944
|
|
2310 1.889623e-09 -2213.3373 -2213.3373 -3383.3952 3383.3952
|
|
2320 5.9187958e-09 -2213.3373 -2213.3373 -3383.3976 3383.3976
|
|
2330 1.0578615e-08 -2213.3373 -2213.3373 -3383.4045 3383.4045
|
|
2340 2.3193292e-08 -2213.3373 -2213.3373 -3383.4006 3383.4006
|
|
2350 5.0529618e-08 -2213.3374 -2213.3374 -3383.3981 3383.3981
|
|
2360 2.6345889e-08 -2213.3373 -2213.3373 -3383.3519 3383.3519
|
|
2370 8.329852e-07 -2213.2458 -2213.2458 -3371.0802 3371.0802
|
|
2380 0.00034681995 -2213.3102 -2213.3102 -3379.5239 3379.5239
|
|
2390 3.7759605e-06 -2213.2137 -2213.2137 -3364.3153 3364.3153
|
|
2400 1.875264e-05 -2213.2875 -2213.2875 -3376.9009 3376.9009
|
|
2410 2.0858518e-05 -2213.2983 -2213.2983 -3376.9628 3376.9628
|
|
2420 2.2126614e-05 -2213.3316 -2213.3316 -3382.5885 3382.5885
|
|
2430 8.0869167e-06 -2213.3303 -2213.3303 -3382.5864 3382.5864
|
|
2440 3.6751765e-05 -2213.3366 -2213.3366 -3383.3942 3383.3942
|
|
2450 2.4169356e-06 -2213.3368 -2213.3368 -3383.25 3383.25
|
|
Loop time of 0.236382 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732721 -2213.33692292 -2213.33682524
|
|
Force two-norm initial, final = 0.0206004 0.20242
|
|
Force max component initial, final = 0.00137398 0.0100039
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174387 (73.7734)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159097 (0.673049)
|
|
Outpt time (%) = 0.00133657 (0.56543)
|
|
Other time (%) = 0.0590675 (24.9881)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
|
|
1960 4.5847133e-10 -2213.2565 -2213.2565 -3397.7828 3397.7828
|
|
1970 5.0267342e-09 -2213.2565 -2213.2565 -3397.782 3397.782
|
|
1980 2.4541548e-08 -2213.2565 -2213.2565 -3397.7786 3397.7786
|
|
1990 1.3182426e-07 -2213.2566 -2213.2566 -3397.7598 3397.7598
|
|
2000 5.1712254e-07 -2213.2568 -2213.2568 -3397.6912 3397.6912
|
|
2010 2.4252052e-06 -2213.2579 -2213.2579 -3397.3396 3397.3396
|
|
2020 8.3370411e-06 -2213.2615 -2213.2615 -3396.0767 3396.0767
|
|
2030 2.4139315e-05 -2213.2706 -2213.2706 -3390.1679 3390.1679
|
|
2040 3.4931905e-05 -2213.2849 -2213.2849 -3388.403 3388.403
|
|
2050 6.51502e-05 -2213.3189 -2213.3189 -3381.5842 3381.5842
|
|
2060 4.7891252e-06 -2213.3341 -2213.3341 -3384.6781 3384.6781
|
|
2070 3.5791697e-07 -2213.3344 -2213.3344 -3383.5005 3383.5005
|
|
2080 1.4454788e-06 -2213.3352 -2213.3352 -3383.4547 3383.4547
|
|
2090 5.924399e-09 -2213.3369 -2213.3369 -3383.6249 3383.6249
|
|
2100 2.6528983e-08 -2213.3369 -2213.3369 -3383.4572 3383.4572
|
|
2110 2.6538309e-07 -2213.3371 -2213.3371 -3383.4244 3383.4244
|
|
2120 1.3196446e-08 -2213.3372 -2213.3372 -3383.4171 3383.4171
|
|
2130 7.293591e-09 -2213.3372 -2213.3372 -3383.4137 3383.4137
|
|
2140 4.6658696e-08 -2213.3372 -2213.3372 -3383.4109 3383.4109
|
|
2147 1.3569338e-07 -2213.3373 -2213.3373 -3383.4053 3383.4053
|
|
Loop time of 0.194966 on 1 procs for 197 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25647364 -2213.33729376 -2213.33730534
|
|
Force two-norm initial, final = 0.728571 0.00993779
|
|
Force max component initial, final = 0.0742721 0.000724303
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 197 197
|
|
|
|
Pair time (%) = 0.173587 (89.0346)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00158262 (0.811743)
|
|
Outpt time (%) = 0.00127721 (0.655093)
|
|
Other time (%) = 0.0185189 (9.49854)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2147 0 -2213.3373 -2213.3373 -3383.4053 3383.4053
|
|
2148 6.9168102e-16 -2213.3373 -2213.3373 -3383.4053 3383.4053
|
|
Loop time of 0.00213385 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33730534 -2213.33730534 -2213.33730534
|
|
Force two-norm initial, final = 0.00993779 0.00993779
|
|
Force max component initial, final = 0.000724303 0.000724303
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185776 (87.0615)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.703911)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000261068 (12.2346)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2902 -2213.2902 -3394.6352 3394.6352
|
|
2010 1.7354678e-10 -2213.2902 -2213.2902 -3394.6351 3394.6351
|
|
2020 1.902868e-09 -2213.2902 -2213.2902 -3394.6344 3394.6344
|
|
2030 9.292189e-09 -2213.2902 -2213.2902 -3394.6314 3394.6314
|
|
2040 4.9966829e-08 -2213.2903 -2213.2903 -3394.6151 3394.6151
|
|
2050 1.9689038e-07 -2213.2904 -2213.2904 -3394.5555 3394.5555
|
|
2060 9.42777e-07 -2213.2908 -2213.2908 -3394.2553 3394.2553
|
|
2070 3.5406748e-06 -2213.2923 -2213.2923 -3393.2387 3393.2387
|
|
2080 1.6485544e-05 -2213.2985 -2213.2985 -3389.3211 3389.3211
|
|
2090 3.1081052e-05 -2213.312 -2213.312 -3388.2204 3388.2204
|
|
2100 3.7671126e-05 -2213.3316 -2213.3316 -3382.947 3382.947
|
|
2110 1.2752964e-06 -2213.3343 -2213.3343 -3382.3002 3382.3002
|
|
2120 5.6631017e-07 -2213.3348 -2213.3348 -3382.3822 3382.3822
|
|
2130 2.3414652e-06 -2213.336 -2213.336 -3382.7376 3382.7376
|
|
2140 4.5643614e-08 -2213.337 -2213.337 -3383.2514 3383.2514
|
|
2150 2.4445516e-08 -2213.337 -2213.337 -3383.2458 3383.2458
|
|
2160 2.1855036e-07 -2213.3371 -2213.3371 -3383.303 3383.303
|
|
2170 3.4728824e-10 -2213.3373 -2213.3373 -3383.4177 3383.4177
|
|
2180 1.8293568e-09 -2213.3373 -2213.3373 -3383.4228 3383.4228
|
|
Loop time of 0.175266 on 1 procs for 180 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2902385 -2213.33733416 -2213.33733448
|
|
Force two-norm initial, final = 0.448253 0.00834302
|
|
Force max component initial, final = 0.0537995 0.000670857
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 180 180
|
|
|
|
Pair time (%) = 0.158526 (90.449)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00144911 (0.826805)
|
|
Outpt time (%) = 0.00112915 (0.644249)
|
|
Other time (%) = 0.0141613 (8.07992)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2180 0 -2213.3373 -2213.3373 -3383.4228 3383.4228
|
|
2181 4.8749841e-16 -2213.3373 -2213.3373 -3383.4228 3383.4228
|
|
Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733448 -2213.33733448 -2213.33733448
|
|
Force two-norm initial, final = 0.00834302 0.00834302
|
|
Force max component initial, final = 0.000670857 0.000670857
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184727 (89.0268)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.815811)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000210762 (10.1574)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.29 -2213.29 -3393.8152 3393.8152
|
|
2060 1.819033e-10 -2213.29 -2213.29 -3393.8151 3393.8151
|
|
2070 1.9945061e-09 -2213.29 -2213.29 -3393.8146 3393.8146
|
|
2080 9.7399861e-09 -2213.29 -2213.29 -3393.8121 3393.8121
|
|
2090 5.238303e-08 -2213.29 -2213.29 -3393.7987 3393.7987
|
|
2100 2.0654353e-07 -2213.2901 -2213.2901 -3393.75 3393.75
|
|
2110 9.9178865e-07 -2213.2906 -2213.2906 -3393.5041 3393.5041
|
|
2120 3.758434e-06 -2213.2922 -2213.2922 -3392.672 3392.672
|
|
2130 1.7562911e-05 -2213.2988 -2213.2988 -3389.4309 3389.4309
|
|
2140 3.0151592e-05 -2213.3119 -2213.3119 -3388.1017 3388.1017
|
|
2150 3.7066233e-05 -2213.3314 -2213.3314 -3383.4507 3383.4507
|
|
2160 1.2676042e-06 -2213.3344 -2213.3344 -3382.2041 3382.2041
|
|
2170 5.432351e-07 -2213.3349 -2213.3349 -3382.4056 3382.4056
|
|
2180 2.2375066e-06 -2213.336 -2213.336 -3382.7911 3382.7911
|
|
2190 3.6218696e-08 -2213.337 -2213.337 -3383.2216 3383.2216
|
|
2200 2.4502056e-08 -2213.337 -2213.337 -3383.2525 3383.2525
|
|
2210 2.2397811e-07 -2213.3371 -2213.3371 -3383.3152 3383.3152
|
|
2220 2.782875e-10 -2213.3373 -2213.3373 -3383.4212 3383.4212
|
|
2230 1.4101193e-09 -2213.3373 -2213.3373 -3383.4199 3383.4199
|
|
2240 1.5325548e-08 -2213.3373 -2213.3373 -3383.4162 3383.4162
|
|
2243 2.3868013e-08 -2213.3373 -2213.3373 -3383.4133 3383.4133
|
|
Loop time of 0.189391 on 1 procs for 193 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29001156 -2213.33734215 -2213.33734451
|
|
Force two-norm initial, final = 0.458918 0.0072655
|
|
Force max component initial, final = 0.0754693 0.000482963
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 193 193
|
|
|
|
Pair time (%) = 0.169959 (89.74)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00154042 (0.813356)
|
|
Outpt time (%) = 0.00126338 (0.667075)
|
|
Other time (%) = 0.0166278 (8.77961)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2243 0 -2213.3373 -2213.3373 -3383.4133 3383.4133
|
|
2244 3.6970624e-16 -2213.3373 -2213.3373 -3383.4133 3383.4133
|
|
Loop time of 0.00212622 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734451 -2213.33734451 -2213.33734451
|
|
Force two-norm initial, final = 0.0072655 0.0072655
|
|
Force max component initial, final = 0.000482963 0.000482963
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (86.959)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.75129)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000261307 (12.2898)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2010 1.6900041e-10 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2020 1.8529929e-09 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2030 9.0478996e-09 -2213.2798 -2213.2798 -3389.2269 3389.2269
|
|
2040 4.8634894e-08 -2213.2798 -2213.2798 -3389.2284 3389.2284
|
|
2050 1.9130823e-07 -2213.2799 -2213.2799 -3389.2338 3389.2338
|
|
2060 9.0929011e-07 -2213.2804 -2213.2804 -3389.2591 3389.2591
|
|
2070 3.2902906e-06 -2213.2818 -2213.2818 -3389.3195 3389.3195
|
|
2080 1.2602496e-05 -2213.287 -2213.287 -3389.1567 3389.1567
|
|
2090 2.6494358e-05 -2213.2982 -2213.2982 -3387.645 3387.645
|
|
2100 5.8913017e-05 -2213.3255 -2213.3255 -3384.2991 3384.2991
|
|
2110 5.3383143e-07 -2213.3365 -2213.3365 -3381.8633 3381.8633
|
|
2120 2.7516227e-07 -2213.337 -2213.337 -3383.4858 3383.4858
|
|
2130 3.0685186e-08 -2213.337 -2213.337 -3383.2154 3383.2154
|
|
2140 1.8459846e-07 -2213.3371 -2213.3371 -3383.4685 3383.4685
|
|
2150 2.9977355e-07 -2213.3373 -2213.3373 -3383.6046 3383.6046
|
|
2160 3.1050634e-10 -2213.3374 -2213.3374 -3383.4096 3383.4096
|
|
2170 9.3861243e-09 -2213.3374 -2213.3374 -3383.4173 3383.4173
|
|
2174 1.8074449e-08 -2213.3374 -2213.3374 -3383.4157 3383.4157
|
|
Loop time of 0.168254 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27981778 -2213.33736257 -2213.33736454
|
|
Force two-norm initial, final = 0.442343 0.00613572
|
|
Force max component initial, final = 0.046303 0.000612808
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.152937 (90.8965)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136757 (0.8128)
|
|
Outpt time (%) = 0.00113297 (0.673365)
|
|
Other time (%) = 0.0128164 (7.6173)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2174 0 -2213.3374 -2213.3374 -3383.4157 3383.4157
|
|
2175 2.6366789e-16 -2213.3374 -2213.3374 -3383.4157 3383.4157
|
|
Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736454 -2213.33736454 -2213.33736454
|
|
Force two-norm initial, final = 0.00613572 0.00613572
|
|
Force max component initial, final = 0.000612808 0.000612808
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.2516)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.781699)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000206709 (9.96666)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2902 -2213.2902 -3394.0514 3394.0514
|
|
2060 1.8064258e-10 -2213.2902 -2213.2902 -3394.0513 3394.0513
|
|
2070 1.9806698e-09 -2213.2902 -2213.2902 -3394.0507 3394.0507
|
|
2080 9.6720053e-09 -2213.2902 -2213.2902 -3394.0481 3394.0481
|
|
2090 5.2007919e-08 -2213.2902 -2213.2902 -3394.0338 3394.0338
|
|
2100 2.0487298e-07 -2213.2903 -2213.2903 -3393.9816 3393.9816
|
|
2110 9.8015015e-07 -2213.2908 -2213.2908 -3393.7188 3393.7188
|
|
2120 3.6355688e-06 -2213.2923 -2213.2923 -3392.8356 3392.8356
|
|
2130 1.5007023e-05 -2213.2986 -2213.2986 -3389.4914 3389.4914
|
|
2140 3.0441544e-05 -2213.3114 -2213.3114 -3388.2017 3388.2017
|
|
2150 4.4556822e-05 -2213.332 -2213.332 -3384.1483 3384.1483
|
|
2160 1.3284783e-06 -2213.3347 -2213.3347 -3381.9323 3381.9323
|
|
2170 4.7539494e-07 -2213.3351 -2213.3351 -3382.4053 3382.4053
|
|
2180 2.1467239e-06 -2213.3362 -2213.3362 -3382.7644 3382.7644
|
|
2190 8.0408005e-09 -2213.3372 -2213.3372 -3384.3251 3384.3251
|
|
2200 2.7110776e-08 -2213.3372 -2213.3372 -3383.5547 3383.5547
|
|
2210 1.9668534e-07 -2213.3373 -2213.3373 -3383.4074 3383.4074
|
|
2220 1.0534325e-08 -2213.3374 -2213.3374 -3383.502 3383.502
|
|
2221 1.2541729e-08 -2213.3374 -2213.3374 -3383.4377 3383.4377
|
|
Loop time of 0.166324 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29017544 -2213.33736654 -2213.33736744
|
|
Force two-norm initial, final = 0.457325 0.00599828
|
|
Force max component initial, final = 0.0722144 0.000690766
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.150861 (90.7029)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137019 (0.823809)
|
|
Outpt time (%) = 0.00112605 (0.677023)
|
|
Other time (%) = 0.0129671 (7.7963)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2221 0 -2213.3374 -2213.3374 -3383.4377 3383.4377
|
|
2222 2.5198764e-16 -2213.3374 -2213.3374 -3383.4377 3383.4377
|
|
Loop time of 0.00206304 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736744 -2213.33736744 -2213.33736744
|
|
Force two-norm initial, final = 0.00599828 0.00599828
|
|
Force max component initial, final = 0.000690766 0.000690766
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (89.6221)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.832081)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000196934 (9.54582)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2888 -2213.2888 -3392.2863 3392.2863
|
|
2110 2.0043131e-10 -2213.2888 -2213.2888 -3392.2863 3392.2863
|
|
2120 2.1976483e-09 -2213.2888 -2213.2888 -3392.286 3392.286
|
|
2130 1.0731633e-08 -2213.2888 -2213.2888 -3392.2847 3392.2847
|
|
2140 5.7707934e-08 -2213.2888 -2213.2888 -3392.2776 3392.2776
|
|
2150 2.2735936e-07 -2213.2889 -2213.2889 -3392.2516 3392.2516
|
|
2160 1.0884063e-06 -2213.2895 -2213.2895 -3392.1202 3392.1202
|
|
2170 4.0407669e-06 -2213.2912 -2213.2912 -3391.6713 3391.6713
|
|
2180 1.6431358e-05 -2213.298 -2213.298 -3389.8199 3389.8199
|
|
2190 3.0894869e-05 -2213.311 -2213.311 -3388.1446 3388.1446
|
|
2200 4.5104439e-05 -2213.3318 -2213.3318 -3384.2536 3384.2536
|
|
2210 1.1501685e-06 -2213.3347 -2213.3347 -3382.0453 3382.0453
|
|
2220 4.2448163e-07 -2213.3353 -2213.3353 -3382.536 3382.536
|
|
2230 1.7130529e-06 -2213.3363 -2213.3363 -3382.6746 3382.6746
|
|
2240 3.1012712e-08 -2213.3372 -2213.3372 -3382.8441 3382.8441
|
|
2250 1.5953642e-08 -2213.3372 -2213.3372 -3383.4384 3383.4384
|
|
2260 1.1864548e-07 -2213.3373 -2213.3373 -3383.3934 3383.3934
|
|
2270 1.4894063e-07 -2213.3374 -2213.3374 -3383.6237 3383.6237
|
|
2274 9.807791e-09 -2213.3374 -2213.3374 -3383.4485 3383.4485
|
|
Loop time of 0.172789 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28880437 -2213.33736737 -2213.33736866
|
|
Force two-norm initial, final = 0.481723 0.0059152
|
|
Force max component initial, final = 0.0941874 0.000644359
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.154062 (89.1616)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139546 (0.807611)
|
|
Outpt time (%) = 0.00114989 (0.665489)
|
|
Other time (%) = 0.0161822 (9.36528)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2274 0 -2213.3374 -2213.3374 -3383.4485 3383.4485
|
|
2280 8.8220159e-15 -2213.3374 -2213.3374 -3383.4485 3383.4485
|
|
2290 1.356909e-13 -2213.3374 -2213.3374 -3383.4485 3383.4485
|
|
2300 8.8033995e-13 -2213.3374 -2213.3374 -3383.4485 3383.4485
|
|
2310 4.3453768e-12 -2213.3374 -2213.3374 -3383.4484 3383.4484
|
|
2320 1.9931281e-11 -2213.3374 -2213.3374 -3383.4481 3383.4481
|
|
2330 8.5468152e-11 -2213.3374 -2213.3374 -3383.4467 3383.4467
|
|
2340 3.6593196e-10 -2213.3374 -2213.3374 -3383.441 3383.441
|
|
2342 4.7231441e-10 -2213.3374 -2213.3374 -3383.439 3383.439
|
|
Loop time of 0.0679121 on 1 procs for 68 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736866 -2213.33736892 -2213.33736895
|
|
Force two-norm initial, final = 0.0059152 0.00571671
|
|
Force max component initial, final = 0.000644359 0.000623861
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 68 68
|
|
|
|
Pair time (%) = 0.0604737 (89.047)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00056386 (0.830279)
|
|
Outpt time (%) = 0.000468254 (0.6895)
|
|
Other time (%) = 0.00640631 (9.43323)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2060 1.2619501e-10 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2070 1.3836837e-09 -2213.2721 -2213.2721 -3386.485 3386.485
|
|
2080 6.7569002e-09 -2213.2721 -2213.2721 -3386.4858 3386.4858
|
|
2090 3.6337677e-08 -2213.2721 -2213.2721 -3386.49 3386.49
|
|
2100 1.4317491e-07 -2213.2722 -2213.2722 -3386.5052 3386.5052
|
|
2110 6.8648453e-07 -2213.2725 -2213.2725 -3386.5807 3386.5807
|
|
2120 2.5484547e-06 -2213.2736 -2213.2736 -3386.8193 3386.8193
|
|
2130 1.086157e-05 -2213.2785 -2213.2785 -3387.4886 3387.4886
|
|
2140 3.1387113e-05 -2213.2917 -2213.2917 -3386.3683 3386.3683
|
|
2150 7.8019562e-05 -2213.3252 -2213.3252 -3385.0537 3385.0537
|
|
2160 3.9053041e-07 -2213.3359 -2213.3359 -3384.0678 3384.0678
|
|
2170 2.3274295e-07 -2213.3363 -2213.3363 -3384.2072 3384.2072
|
|
2180 1.1086168e-06 -2213.3368 -2213.3368 -3383.925 3383.925
|
|
2190 3.5799935e-09 -2213.3373 -2213.3373 -3383.3859 3383.3859
|
|
2200 1.1195874e-08 -2213.3373 -2213.3373 -3383.1627 3383.1627
|
|
2210 3.1930276e-09 -2213.3374 -2213.3374 -3383.2588 3383.2588
|
|
2211 4.2350633e-09 -2213.3374 -2213.3374 -3383.2525 3383.2525
|
|
Loop time of 0.161482 on 1 procs for 161 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27206669 -2213.33735533 -2213.33735588
|
|
Force two-norm initial, final = 0.38224 0.00976121
|
|
Force max component initial, final = 0.0342368 0.000796186
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 161 161
|
|
|
|
Pair time (%) = 0.142424 (88.1979)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00130057 (0.805399)
|
|
Outpt time (%) = 0.00107884 (0.66809)
|
|
Other time (%) = 0.0166788 (10.3286)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2211 0 -2213.3374 -2213.3374 -3383.2525 3383.2525
|
|
2212 6.6731893e-16 -2213.3374 -2213.3374 -3383.2525 3383.2525
|
|
Loop time of 0.00207686 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735588 -2213.33735588 -2213.33735588
|
|
Force two-norm initial, final = 0.00976121 0.00976121
|
|
Force max component initial, final = 0.000796186 0.000796186
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184822 (88.9909)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.757663)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000212908 (10.2514)
|
|
|
|
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: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2998 -2213.2998 -3387.8305 3387.8305
|
|
2110 2.1755649e-10 -2213.2998 -2213.2998 -3387.8305 3387.8305
|
|
2120 2.3853182e-09 -2213.2998 -2213.2998 -3387.8306 3387.8306
|
|
2130 1.1645465e-08 -2213.2998 -2213.2998 -3387.8306 3387.8306
|
|
2140 6.2553356e-08 -2213.2998 -2213.2998 -3387.8311 3387.8311
|
|
2150 2.4529924e-07 -2213.2999 -2213.2999 -3387.8327 3387.8327
|
|
2160 1.1501354e-06 -2213.3005 -2213.3005 -3387.8384 3387.8384
|
|
2170 3.9140331e-06 -2213.3022 -2213.3022 -3387.8269 3387.8269
|
|
2180 1.1269248e-05 -2213.3071 -2213.3071 -3387.3524 3387.3524
|
|
2190 2.0883522e-05 -2213.3154 -2213.3154 -3386.3354 3386.3354
|
|
2200 3.5567557e-05 -2213.3307 -2213.3307 -3383.7407 3383.7407
|
|
2210 1.614157e-06 -2213.3363 -2213.3363 -3382.4118 3382.4118
|
|
2220 2.2144753e-07 -2213.3369 -2213.3369 -3382.9566 3382.9566
|
|
2230 6.604572e-07 -2213.3372 -2213.3372 -3383.1373 3383.1373
|
|
2240 1.7206081e-08 -2213.3373 -2213.3373 -3383.41 3383.41
|
|
2250 1.9305506e-08 -2213.3374 -2213.3374 -3383.5132 3383.5132
|
|
2259 4.2869824e-08 -2213.3374 -2213.3374 -3383.445 3383.445
|
|
Loop time of 0.157414 on 1 procs for 159 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29978928 -2213.33738045 -2213.33738356
|
|
Force two-norm initial, final = 0.501882 0.00499487
|
|
Force max component initial, final = 0.0831585 0.000512733
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 159 159
|
|
|
|
Pair time (%) = 0.140592 (89.3132)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0012691 (0.806218)
|
|
Outpt time (%) = 0.00102282 (0.649761)
|
|
Other time (%) = 0.0145307 (9.23084)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2259 0 -2213.3374 -2213.3374 -3383.445 3383.445
|
|
2260 1.747331e-16 -2213.3374 -2213.3374 -3383.445 3383.445
|
|
Loop time of 0.00219893 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738356 -2213.33738356 -2213.33738356
|
|
Force two-norm initial, final = 0.00499487 0.00499487
|
|
Force max component initial, final = 0.000512733 0.000512733
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198174 (90.1225)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.769815)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000200272 (9.10767)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2996 -2213.2996 -3383.6945 3383.6945
|
|
2160 2.5134948e-10 -2213.2996 -2213.2996 -3383.6946 3383.6946
|
|
2170 2.7557833e-09 -2213.2996 -2213.2996 -3383.6954 3383.6954
|
|
2180 1.3453046e-08 -2213.2996 -2213.2996 -3383.6987 3383.6987
|
|
2190 7.2232457e-08 -2213.2996 -2213.2996 -3383.7169 3383.7169
|
|
2200 2.8278681e-07 -2213.2998 -2213.2998 -3383.783 3383.783
|
|
2210 1.3154751e-06 -2213.3004 -2213.3004 -3384.1107 3384.1107
|
|
2220 4.3418487e-06 -2213.3023 -2213.3023 -3385.1491 3385.1491
|
|
2230 1.1108835e-05 -2213.3071 -2213.3071 -3388.1827 3388.1827
|
|
2240 2.2368097e-05 -2213.316 -2213.316 -3386.9861 3386.9861
|
|
2250 3.7733566e-05 -2213.3321 -2213.3321 -3383.1782 3383.1782
|
|
2260 5.1242554e-06 -2213.3359 -2213.3359 -3382.6102 3382.6102
|
|
2270 5.6119192e-07 -2213.3361 -2213.3361 -3382.4589 3382.4589
|
|
2280 1.1728387e-06 -2213.3366 -2213.3366 -3382.7278 3382.7278
|
|
2290 1.5858785e-06 -2213.3369 -2213.3369 -3382.2709 3382.2709
|
|
2300 2.3647448e-08 -2213.3373 -2213.3373 -3383.6513 3383.6513
|
|
2310 8.9515218e-08 -2213.3373 -2213.3373 -3383.6859 3383.6859
|
|
2317 6.4845223e-09 -2213.3374 -2213.3374 -3383.3993 3383.3993
|
|
Loop time of 0.163387 on 1 procs for 167 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29958221 -2213.33736698 -2213.33736817
|
|
Force two-norm initial, final = 0.539455 0.00925729
|
|
Force max component initial, final = 0.0621745 0.000808434
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 167 167
|
|
|
|
Pair time (%) = 0.147129 (90.0494)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00134826 (0.825193)
|
|
Outpt time (%) = 0.00107765 (0.659571)
|
|
Other time (%) = 0.0138321 (8.46586)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2317 0 -2213.3374 -2213.3374 -3383.3993 3383.3993
|
|
2318 6.0019713e-16 -2213.3374 -2213.3374 -3383.3993 3383.3993
|
|
Loop time of 0.00207615 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736817 -2213.33736817 -2213.33736817
|
|
Force two-norm initial, final = 0.00925729 0.00925729
|
|
Force max component initial, final = 0.000808434 0.000808434
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018487 (89.0446)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.815342)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000210524 (10.1401)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2110 1.1938726e-10 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2120 1.3090119e-09 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2130 6.3915367e-09 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2140 3.4354098e-08 -2213.292 -2213.292 -3387.177 3387.177
|
|
2150 1.3504058e-07 -2213.2921 -2213.2921 -3387.178 3387.178
|
|
2160 6.4097834e-07 -2213.2924 -2213.2924 -3387.1824 3387.1824
|
|
2170 2.2869434e-06 -2213.2934 -2213.2934 -3387.1904 3387.1904
|
|
2180 8.744053e-06 -2213.2974 -2213.2974 -3387.1447 3387.1447
|
|
2190 2.4271251e-05 -2213.3076 -2213.3076 -3386.8066 3386.8066
|
|
2200 4.9365464e-05 -2213.3287 -2213.3287 -3384.2044 3384.2044
|
|
2210 8.3869821e-07 -2213.337 -2213.337 -3383.2384 3383.2384
|
|
2220 1.2081684e-07 -2213.3372 -2213.3372 -3383.3321 3383.3321
|
|
2230 2.1528307e-07 -2213.3373 -2213.3373 -3383.3869 3383.3869
|
|
2240 4.000674e-08 -2213.3373 -2213.3373 -3383.2947 3383.2947
|
|
2250 1.8253537e-08 -2213.3374 -2213.3374 -3383.3921 3383.3921
|
|
2260 2.2172798e-08 -2213.3374 -2213.3374 -3383.4445 3383.4445
|
|
2267 5.2514706e-09 -2213.3374 -2213.3374 -3383.3826 3383.3826
|
|
Loop time of 0.161479 on 1 procs for 167 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29197462 -2213.33738334 -2213.33738426
|
|
Force two-norm initial, final = 0.371787 0.0074964
|
|
Force max component initial, final = 0.0378451 0.000590821
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 167 167
|
|
|
|
Pair time (%) = 0.146873 (90.9546)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132537 (0.820769)
|
|
Outpt time (%) = 0.00106001 (0.656438)
|
|
Other time (%) = 0.0122211 (7.56823)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2267 0 -2213.3374 -2213.3374 -3383.3826 3383.3826
|
|
2268 3.9357931e-16 -2213.3374 -2213.3374 -3383.3826 3383.3826
|
|
Loop time of 0.00207305 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738426 -2213.33738426 -2213.33738426
|
|
Force two-norm initial, final = 0.0074964 0.0074964
|
|
Force max component initial, final = 0.000590821 0.000590821
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (89.1892)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.770558)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000208139 (10.0403)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2897 -2213.2897 -3388.0824 3388.0824
|
|
2160 7.5667231e-11 -2213.2897 -2213.2897 -3388.0824 3388.0824
|
|
2170 8.2966112e-10 -2213.2897 -2213.2897 -3388.0824 3388.0824
|
|
2180 4.0513425e-09 -2213.2897 -2213.2897 -3388.0824 3388.0824
|
|
2190 2.1785029e-08 -2213.2897 -2213.2897 -3388.0827 3388.0827
|
|
2200 8.578196e-08 -2213.2898 -2213.2898 -3388.0838 3388.0838
|
|
2210 4.1040272e-07 -2213.29 -2213.29 -3388.089 3388.089
|
|
2220 1.5076617e-06 -2213.2907 -2213.2907 -3388.102 3388.102
|
|
2230 6.3251838e-06 -2213.2936 -2213.2936 -3388.0752 3388.0752
|
|
2240 1.9315267e-05 -2213.3017 -2213.3017 -3387.3207 3387.3207
|
|
2250 6.137661e-05 -2213.3272 -2213.3272 -3384.61 3384.61
|
|
2260 2.0777759e-07 -2213.3372 -2213.3372 -3383.3045 3383.3045
|
|
2270 3.6124175e-08 -2213.3372 -2213.3372 -3383.6502 3383.6502
|
|
2280 1.6046512e-08 -2213.3373 -2213.3373 -3383.3832 3383.3832
|
|
2290 4.2453986e-08 -2213.3373 -2213.3373 -3383.4415 3383.4415
|
|
2300 9.6157244e-08 -2213.3374 -2213.3374 -3383.4752 3383.4752
|
|
2307 5.4837696e-08 -2213.3374 -2213.3374 -3383.396 3383.396
|
|
Loop time of 0.152832 on 1 procs for 157 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28972971 -2213.33737707 -2213.3373827
|
|
Force two-norm initial, final = 0.295984 0.0054
|
|
Force max component initial, final = 0.0346455 0.00042327
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 157 157
|
|
|
|
Pair time (%) = 0.138704 (90.7556)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00126481 (0.827582)
|
|
Outpt time (%) = 0.000992537 (0.64943)
|
|
Other time (%) = 0.0118711 (7.76742)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2307 0 -2213.3374 -2213.3374 -3383.396 3383.396
|
|
2308 2.042271e-16 -2213.3374 -2213.3374 -3383.396 3383.396
|
|
Loop time of 0.00214696 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373827 -2213.3373827 -2213.3373827
|
|
Force two-norm initial, final = 0.0054 0.0054
|
|
Force max component initial, final = 0.00042327 0.00042327
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (86.1299)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.799556)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000280619 (13.0705)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.2777 -2213.2777 -3383.074 3383.074
|
|
2210 2.2784146e-10 -2213.2777 -2213.2777 -3383.0741 3383.0741
|
|
2220 2.4980833e-09 -2213.2777 -2213.2777 -3383.0751 3383.0751
|
|
2230 1.2195914e-08 -2213.2777 -2213.2777 -3383.0795 3383.0795
|
|
2240 6.5508964e-08 -2213.2778 -2213.2778 -3383.1034 3383.1034
|
|
2250 2.5684572e-07 -2213.2779 -2213.2779 -3383.1901 3383.1901
|
|
2260 1.2038583e-06 -2213.2785 -2213.2785 -3383.6221 3383.6221
|
|
2270 4.0843854e-06 -2213.2803 -2213.2803 -3385.0106 3385.0106
|
|
2280 1.1939748e-05 -2213.2856 -2213.2856 -3389.3626 3389.3626
|
|
2290 2.6435582e-05 -2213.2963 -2213.2963 -3387.9686 3387.9686
|
|
2300 6.8103171e-05 -2213.3253 -2213.3253 -3384.0194 3384.0194
|
|
2310 2.0528733e-06 -2213.3369 -2213.3369 -3383.1831 3383.1831
|
|
2320 2.3720349e-07 -2213.3371 -2213.3371 -3383.2984 3383.2984
|
|
2330 3.1025386e-07 -2213.3372 -2213.3372 -3383.3906 3383.3906
|
|
2340 6.4778553e-07 -2213.3372 -2213.3372 -3383.4241 3383.4241
|
|
2350 1.1859921e-08 -2213.3374 -2213.3374 -3383.4075 3383.4075
|
|
2357 2.5218909e-08 -2213.3374 -2213.3374 -3383.419 3383.419
|
|
Loop time of 0.154384 on 1 procs for 157 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27772946 -2213.33736658 -2213.33736987
|
|
Force two-norm initial, final = 0.513608 0.00964374
|
|
Force max component initial, final = 0.122736 0.000836295
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 157 157
|
|
|
|
Pair time (%) = 0.139555 (90.3948)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00125289 (0.811542)
|
|
Outpt time (%) = 0.000991344 (0.642129)
|
|
Other time (%) = 0.0125847 (8.15155)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2357 0 -2213.3374 -2213.3374 -3383.419 3383.419
|
|
2358 6.5135351e-16 -2213.3374 -2213.3374 -3383.419 3383.419
|
|
Loop time of 0.00209785 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736987 -2213.33736987 -2213.33736987
|
|
Force two-norm initial, final = 0.00964374 0.00964374
|
|
Force max component initial, final = 0.000836295 0.000836295
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186491 (88.8965)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.76145)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000216961 (10.3421)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2160 5.3853547e-10 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2170 5.904725e-09 -2213.2067 -2213.2067 -3392.905 3392.905
|
|
2180 2.8831222e-08 -2213.2068 -2213.2068 -3392.9061 3392.9061
|
|
2190 1.5496546e-07 -2213.2068 -2213.2068 -3392.9117 3392.9117
|
|
2200 6.092021e-07 -2213.2071 -2213.2071 -3392.9319 3392.9319
|
|
2210 2.8907332e-06 -2213.2085 -2213.2085 -3393.0318 3393.0318
|
|
2220 1.0286243e-05 -2213.2131 -2213.2131 -3393.3432 3393.3432
|
|
2230 3.5693244e-05 -2213.2288 -2213.2288 -3394.1288 3394.1288
|
|
2240 5.6702839e-05 -2213.2511 -2213.2511 -3392.9304 3392.9304
|
|
2250 0.00013295998 -2213.3121 -2213.3121 -3385.2548 3385.2548
|
|
2260 1.1234965e-06 -2213.3362 -2213.3362 -3382.8413 3382.8413
|
|
2270 1.6471607e-07 -2213.3369 -2213.3369 -3383.1809 3383.1809
|
|
2280 3.6499402e-07 -2213.3371 -2213.3371 -3383.3254 3383.3254
|
|
2290 1.8737819e-08 -2213.3373 -2213.3373 -3383.4193 3383.4193
|
|
2300 9.402844e-08 -2213.3373 -2213.3373 -3383.4201 3383.4201
|
|
2310 2.1573708e-08 -2213.3374 -2213.3374 -3383.3922 3383.3922
|
|
2320 2.5686528e-08 -2213.3374 -2213.3374 -3383.4296 3383.4296
|
|
2330 1.4354148e-10 -2213.3374 -2213.3374 -3383.3963 3383.3963
|
|
2334 7.4082997e-10 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
Loop time of 0.178537 on 1 procs for 184 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.20674529 -2213.33738028 -2213.33738039
|
|
Force two-norm initial, final = 0.789627 0.00417051
|
|
Force max component initial, final = 0.123951 0.000472641
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 184 184
|
|
|
|
Pair time (%) = 0.162097 (90.7917)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145698 (0.816063)
|
|
Outpt time (%) = 0.00119543 (0.66957)
|
|
Other time (%) = 0.0137877 (7.72262)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2334 0 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
2340 4.3853733e-15 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
2350 6.7450888e-14 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
2360 4.3759308e-13 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
2370 2.1596347e-12 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
2380 9.8967911e-12 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
2390 4.2309269e-11 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
2400 1.7824831e-10 -2213.3374 -2213.3374 -3383.3953 3383.3953
|
|
2410 6.8998424e-10 -2213.3374 -2213.3374 -3383.3949 3383.3949
|
|
2420 2.3390526e-09 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
2430 6.4000454e-09 -2213.3374 -2213.3374 -3383.3965 3383.3965
|
|
2440 5.6743029e-09 -2213.3374 -2213.3374 -3383.3956 3383.3956
|
|
2450 3.0443393e-11 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
2460 1.844034e-11 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
2470 3.8711599e-12 -2213.3374 -2213.3374 -3383.3949 3383.3949
|
|
2480 5.1067187e-12 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
2490 2.3816184e-13 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
2500 1.7909435e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2510 5.7025949e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2520 2.2820907e-15 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2530 9.4193307e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2534 1.5685761e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.193662 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738039 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00417051 1.43068e-05
|
|
Force max component initial, final = 0.000472641 1.02309e-06
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174654 (90.1848)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161481 (0.833829)
|
|
Outpt time (%) = 0.00140166 (0.723768)
|
|
Other time (%) = 0.0159919 (8.25765)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.2835 -2213.2835 -3384.5423 3384.5423
|
|
2210 1.93982e-10 -2213.2835 -2213.2835 -3384.5424 3384.5424
|
|
2220 2.1268502e-09 -2213.2835 -2213.2835 -3384.543 3384.543
|
|
2230 1.0383704e-08 -2213.2835 -2213.2835 -3384.5456 3384.5456
|
|
2240 5.5779481e-08 -2213.2835 -2213.2835 -3384.5598 3384.5598
|
|
2250 2.1878604e-07 -2213.2836 -2213.2836 -3384.6116 3384.6116
|
|
2260 1.0272297e-06 -2213.2841 -2213.2841 -3384.8693 3384.8693
|
|
2270 3.5191903e-06 -2213.2857 -2213.2857 -3385.6966 3385.6966
|
|
2280 1.110367e-05 -2213.2906 -2213.2906 -3388.3242 3388.3242
|
|
2290 2.6094981e-05 -2213.3011 -2213.3011 -3388.1686 3388.1686
|
|
2300 6.3306989e-05 -2213.3272 -2213.3272 -3383.6684 3383.6684
|
|
2310 2.4103839e-06 -2213.3364 -2213.3364 -3382.4776 3382.4776
|
|
2320 4.6444278e-07 -2213.3369 -2213.3369 -3383.0553 3383.0553
|
|
2330 5.9922816e-07 -2213.3371 -2213.3371 -3383.2018 3383.2018
|
|
2340 1.4048064e-07 -2213.3372 -2213.3372 -3382.9945 3382.9945
|
|
2350 3.764856e-08 -2213.3372 -2213.3372 -3383.1261 3383.1261
|
|
2360 1.5366102e-07 -2213.3373 -2213.3373 -3383.1959 3383.1959
|
|
2363 2.0525588e-07 -2213.3373 -2213.3373 -3383.3708 3383.3708
|
|
Loop time of 0.158804 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28349281 -2213.3373308 -2213.33734424
|
|
Force two-norm initial, final = 0.47391 0.00972614
|
|
Force max component initial, final = 0.0556212 0.000827919
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.14381 (90.5581)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013144 (0.827688)
|
|
Outpt time (%) = 0.00107527 (0.677104)
|
|
Other time (%) = 0.0126045 (7.93713)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2363 0 -2213.3373 -2213.3373 -3383.3708 3383.3708
|
|
2364 6.6253267e-16 -2213.3373 -2213.3373 -3383.3708 3383.3708
|
|
Loop time of 0.00207996 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734424 -2213.33734424 -2213.33734424
|
|
Force two-norm initial, final = 0.00972614 0.00972614
|
|
Force max component initial, final = 0.000827919 0.000827919
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184679 (88.7895)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.825309)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000216007 (10.3851)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2812 -2213.2812 -3390.7106 3390.7106
|
|
2260 5.7153538e-10 -2213.2812 -2213.2812 -3390.7106 3390.7106
|
|
2270 6.2663006e-09 -2213.2812 -2213.2812 -3390.7099 3390.7099
|
|
2280 3.0591029e-08 -2213.2812 -2213.2812 -3390.7072 3390.7072
|
|
2290 1.6426143e-07 -2213.2813 -2213.2813 -3390.6921 3390.6921
|
|
2300 6.4331066e-07 -2213.2815 -2213.2815 -3390.637 3390.637
|
|
2310 2.9962622e-06 -2213.283 -2213.283 -3390.3551 3390.3551
|
|
2320 9.9416539e-06 -2213.2873 -2213.2873 -3389.3624 3389.3624
|
|
2330 2.3727299e-05 -2213.2973 -2213.2973 -3385.3803 3385.3803
|
|
2340 2.9161011e-05 -2213.3081 -2213.3081 -3388.4972 3388.4972
|
|
2350 4.71686e-05 -2213.3279 -2213.3279 -3384.2816 3384.2816
|
|
2360 7.6595158e-06 -2213.3355 -2213.3355 -3382.3352 3382.3352
|
|
2370 7.4359546e-07 -2213.3359 -2213.3359 -3383.0286 3383.0286
|
|
2380 1.3497593e-06 -2213.3365 -2213.3365 -3383.4245 3383.4245
|
|
2390 2.8029821e-07 -2213.3369 -2213.3369 -3383.0612 3383.0612
|
|
2400 3.4577457e-08 -2213.337 -2213.337 -3383.4848 3383.4848
|
|
2410 2.2085916e-07 -2213.3371 -2213.3371 -3383.4228 3383.4228
|
|
2420 4.182042e-07 -2213.3373 -2213.3373 -3383.7451 3383.7451
|
|
2430 2.969376e-09 -2213.3374 -2213.3374 -3383.4845 3383.4845
|
|
Loop time of 0.175577 on 1 procs for 180 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2811526 -2213.33737787 -2213.33737848
|
|
Force two-norm initial, final = 0.813462 0.00945875
|
|
Force max component initial, final = 0.104009 0.000914002
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 180 180
|
|
|
|
Pair time (%) = 0.158858 (90.4775)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143743 (0.818686)
|
|
Outpt time (%) = 0.001127 (0.641886)
|
|
Other time (%) = 0.0141549 (8.06193)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2430 0 -2213.3374 -2213.3374 -3383.4845 3383.4845
|
|
2431 6.2660421e-16 -2213.3374 -2213.3374 -3383.4845 3383.4845
|
|
Loop time of 0.00207615 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737848 -2213.33737848 -2213.33737848
|
|
Force two-norm initial, final = 0.00945875 0.00945875
|
|
Force max component initial, final = 0.000914002 0.000914002
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184679 (88.9527)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.815342)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000212431 (10.232)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2210 1.6285677e-10 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2220 1.7856434e-09 -2213.2824 -2213.2824 -3389.8227 3389.8227
|
|
2230 8.7191933e-09 -2213.2824 -2213.2824 -3389.8228 3389.8228
|
|
2240 4.68748e-08 -2213.2824 -2213.2824 -3389.8235 3389.8235
|
|
2250 1.8443635e-07 -2213.2825 -2213.2825 -3389.8259 3389.8259
|
|
2260 8.7874825e-07 -2213.2829 -2213.2829 -3389.837 3389.837
|
|
2270 3.1841515e-06 -2213.2843 -2213.2843 -3389.859 3389.859
|
|
2280 1.2380617e-05 -2213.2897 -2213.2897 -3389.6569 3389.6569
|
|
2290 2.7490248e-05 -2213.3005 -2213.3005 -3387.6785 3387.6785
|
|
2300 5.9574405e-05 -2213.3274 -2213.3274 -3384.5567 3384.5567
|
|
2310 4.5381743e-07 -2213.3364 -2213.3364 -3382.9765 3382.9765
|
|
2320 1.841444e-07 -2213.3368 -2213.3368 -3383.0158 3383.0158
|
|
2330 4.6965419e-07 -2213.337 -2213.337 -3383.153 3383.153
|
|
2340 9.339127e-07 -2213.3373 -2213.3373 -3383.7857 3383.7857
|
|
2350 1.7008704e-08 -2213.3374 -2213.3374 -3383.4141 3383.4141
|
|
2360 3.099772e-09 -2213.3374 -2213.3374 -3383.5325 3383.5325
|
|
2370 4.8881955e-09 -2213.3374 -2213.3374 -3383.4413 3383.4413
|
|
2378 1.2916382e-08 -2213.3374 -2213.3374 -3383.4578 3383.4578
|
|
Loop time of 0.17282 on 1 procs for 178 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28238469 -2213.33738414 -2213.33738525
|
|
Force two-norm initial, final = 0.434228 0.00586713
|
|
Force max component initial, final = 0.0418507 0.000561361
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 178 178
|
|
|
|
Pair time (%) = 0.156806 (90.7334)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0014205 (0.821952)
|
|
Outpt time (%) = 0.00113153 (0.654747)
|
|
Other time (%) = 0.0134625 (7.78992)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2378 0 -2213.3374 -2213.3374 -3383.4578 3383.4578
|
|
2380 9.6435804e-16 -2213.3374 -2213.3374 -3383.4578 3383.4578
|
|
2390 5.0598576e-14 -2213.3374 -2213.3374 -3383.4578 3383.4578
|
|
2400 4.7449255e-13 -2213.3374 -2213.3374 -3383.4578 3383.4578
|
|
2410 2.1917356e-12 -2213.3374 -2213.3374 -3383.4577 3383.4577
|
|
2420 1.1634279e-11 -2213.3374 -2213.3374 -3383.4575 3383.4575
|
|
2430 4.4388819e-11 -2213.3374 -2213.3374 -3383.4569 3383.4569
|
|
2440 2.0008789e-10 -2213.3374 -2213.3374 -3383.4538 3383.4538
|
|
2450 5.6430805e-10 -2213.3374 -2213.3374 -3383.4441 3383.4441
|
|
2460 8.4080499e-10 -2213.3374 -2213.3374 -3383.4152 3383.4152
|
|
2470 2.0375068e-09 -2213.3374 -2213.3374 -3383.4216 3383.4216
|
|
2480 3.1198211e-09 -2213.3374 -2213.3374 -3383.4045 3383.4045
|
|
2490 9.140593e-10 -2213.3374 -2213.3374 -3383.3966 3383.3966
|
|
2500 7.5181601e-09 -2213.3374 -2213.3374 -3383.4322 3383.4322
|
|
2510 1.0699781e-10 -2213.3374 -2213.3374 -3383.389 3383.389
|
|
2520 1.099664e-11 -2213.3374 -2213.3374 -3383.3966 3383.3966
|
|
2530 2.8641595e-12 -2213.3374 -2213.3374 -3383.3923 3383.3923
|
|
2540 6.15606e-11 -2213.3374 -2213.3374 -3383.3942 3383.3942
|
|
2550 1.042549e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2560 3.4205551e-13 -2213.3374 -2213.3374 -3383.3944 3383.3944
|
|
2570 1.458187e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2578 1.7972522e-12 -2213.3374 -2213.3374 -3383.3949 3383.3949
|
|
Loop time of 0.198219 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738525 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00586713 0.000252892
|
|
Force max component initial, final = 0.000561361 1.4302e-05
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.175363 (88.4693)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161004 (0.812254)
|
|
Outpt time (%) = 0.00140572 (0.709174)
|
|
Other time (%) = 0.0198402 (10.0093)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2704 -2213.2704 -3394.6081 3394.6081
|
|
2260 3.8046885e-10 -2213.2704 -2213.2704 -3394.6081 3394.6081
|
|
2270 4.1713808e-09 -2213.2704 -2213.2704 -3394.6076 3394.6076
|
|
2280 2.0362025e-08 -2213.2704 -2213.2704 -3394.6058 3394.6058
|
|
2290 1.0928659e-07 -2213.2705 -2213.2705 -3394.5956 3394.5956
|
|
2300 4.2713783e-07 -2213.2707 -2213.2707 -3394.5585 3394.5585
|
|
2310 1.9724761e-06 -2213.2716 -2213.2716 -3394.3661 3394.3661
|
|
2320 6.3063818e-06 -2213.2744 -2213.2744 -3393.6579 3393.6579
|
|
2330 1.4434341e-05 -2213.2806 -2213.2806 -3390.2877 3390.2877
|
|
2340 3.3119086e-05 -2213.2933 -2213.2933 -3389.1076 3389.1076
|
|
2350 6.9561554e-05 -2213.3242 -2213.3242 -3384.5191 3384.5191
|
|
2360 3.5734061e-06 -2213.3362 -2213.3362 -3381.0981 3381.0981
|
|
2370 5.5246322e-07 -2213.3369 -2213.3369 -3382.866 3382.866
|
|
2380 6.0650441e-07 -2213.3371 -2213.3371 -3383.2609 3383.2609
|
|
2390 1.211644e-07 -2213.3373 -2213.3373 -3383.2764 3383.2764
|
|
2400 3.0504448e-08 -2213.3373 -2213.3373 -3383.3148 3383.3148
|
|
2410 7.5657533e-08 -2213.3373 -2213.3373 -3383.3499 3383.3499
|
|
2414 1.0406875e-07 -2213.3374 -2213.3374 -3383.3778 3383.3778
|
|
Loop time of 0.160108 on 1 procs for 164 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27039945 -2213.33734437 -2213.33735505
|
|
Force two-norm initial, final = 0.663706 0.00969775
|
|
Force max component initial, final = 0.0613998 0.000954685
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 164 164
|
|
|
|
Pair time (%) = 0.144464 (90.2294)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132394 (0.826903)
|
|
Outpt time (%) = 0.00106406 (0.66459)
|
|
Other time (%) = 0.0132556 (8.27915)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2414 0 -2213.3374 -2213.3374 -3383.3778 3383.3778
|
|
2415 6.5867017e-16 -2213.3374 -2213.3374 -3383.3778 3383.3778
|
|
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735505 -2213.33735505 -2213.33735505
|
|
Force two-norm initial, final = 0.00969775 0.00969775
|
|
Force max component initial, final = 0.000954685 0.000954685
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184393 (88.8251)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.872861)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000213861 (10.3021)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.2888 -2213.2888 -3395.0146 3395.0146
|
|
2310 1.6578344e-10 -2213.2888 -2213.2888 -3395.0145 3395.0145
|
|
2320 1.8177338e-09 -2213.2888 -2213.2888 -3395.0137 3395.0137
|
|
2330 8.8759224e-09 -2213.2889 -2213.2889 -3395.0102 3395.0102
|
|
2340 4.7718119e-08 -2213.2889 -2213.2889 -3394.991 3394.991
|
|
2350 1.877725e-07 -2213.289 -2213.289 -3394.9212 3394.9212
|
|
2360 8.9512604e-07 -2213.2894 -2213.2894 -3394.5711 3394.5711
|
|
2370 3.2623302e-06 -2213.2908 -2213.2908 -3393.4145 3393.4145
|
|
2380 1.3693544e-05 -2213.2968 -2213.2968 -3389.2977 3389.2977
|
|
2390 3.7966572e-05 -2213.3116 -2213.3116 -3388.9208 3388.9208
|
|
2400 4.769631e-05 -2213.3325 -2213.3325 -3384.5035 3384.5035
|
|
2410 1.6504902e-06 -2213.3344 -2213.3344 -3385.1739 3385.1739
|
|
2420 9.6376172e-07 -2213.3352 -2213.3352 -3381.3805 3381.3805
|
|
2430 2.0352757e-06 -2213.3362 -2213.3362 -3382.9458 3382.9458
|
|
2440 4.1743055e-07 -2213.3371 -2213.3371 -3385.2352 3385.2352
|
|
2450 9.2182802e-08 -2213.3373 -2213.3373 -3382.786 3382.786
|
|
2460 1.9141428e-07 -2213.3373 -2213.3373 -3383.2308 3383.2308
|
|
2470 1.3670279e-10 -2213.3373 -2213.3373 -3383.528 3383.528
|
|
2478 8.872213e-09 -2213.3374 -2213.3374 -3383.3854 3383.3854
|
|
Loop time of 0.173742 on 1 procs for 178 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2888478 -2213.3373519 -2213.33735283
|
|
Force two-norm initial, final = 0.438112 0.00970328
|
|
Force max component initial, final = 0.0498683 0.000987393
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 178 178
|
|
|
|
Pair time (%) = 0.156807 (90.2529)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00146103 (0.84092)
|
|
Outpt time (%) = 0.0011301 (0.65045)
|
|
Other time (%) = 0.0143437 (8.25578)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2478 0 -2213.3374 -2213.3374 -3383.3854 3383.3854
|
|
2479 6.5942138e-16 -2213.3374 -2213.3374 -3383.3854 3383.3854
|
|
Loop time of 0.00208998 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735283 -2213.33735283 -2213.33735283
|
|
Force two-norm initial, final = 0.00970328 0.00970328
|
|
Force max component initial, final = 0.000987393 0.000987393
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (89.1399)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.764317)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000211 (10.0958)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
|
|
2260 2.6977595e-10 -2213.2943 -2213.2943 -3390.9183 3390.9183
|
|
2270 2.9578644e-09 -2213.2943 -2213.2943 -3390.9183 3390.9183
|
|
2280 1.444077e-08 -2213.2943 -2213.2943 -3390.9186 3390.9186
|
|
2290 7.7571024e-08 -2213.2944 -2213.2944 -3390.92 3390.92
|
|
2300 3.0420745e-07 -2213.2945 -2213.2945 -3390.9249 3390.9249
|
|
2310 1.4273152e-06 -2213.2952 -2213.2952 -3390.9453 3390.9453
|
|
2320 4.8664367e-06 -2213.2973 -2213.2973 -3390.9582 3390.9582
|
|
2330 1.4459106e-05 -2213.3037 -2213.3037 -3390.079 3390.079
|
|
2340 2.3605998e-05 -2213.313 -2213.313 -3385.2716 3385.2716
|
|
2350 4.4014157e-05 -2213.3317 -2213.3317 -3384.7454 3384.7454
|
|
2360 1.311336e-06 -2213.3357 -2213.3357 -3383.959 3383.959
|
|
2370 2.9999315e-06 -2213.3364 -2213.3364 -3386.695 3386.695
|
|
2380 4.7585687e-08 -2213.3372 -2213.3372 -3383.7973 3383.7973
|
|
2390 1.2058375e-07 -2213.3373 -2213.3373 -3383.0017 3383.0017
|
|
2400 8.773781e-10 -2213.3374 -2213.3374 -3383.588 3383.588
|
|
2410 2.4717308e-08 -2213.3374 -2213.3374 -3383.2639 3383.2639
|
|
2415 3.2856391e-08 -2213.3374 -2213.3374 -3383.4059 3383.4059
|
|
Loop time of 0.160708 on 1 procs for 165 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29433424 -2213.33737577 -2213.33737767
|
|
Force two-norm initial, final = 0.558878 0.00983737
|
|
Force max component initial, final = 0.0743325 0.00084201
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 165 165
|
|
|
|
Pair time (%) = 0.145324 (90.4274)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131392 (0.817585)
|
|
Outpt time (%) = 0.00106406 (0.662109)
|
|
Other time (%) = 0.013006 (8.09292)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2415 0 -2213.3374 -2213.3374 -3383.4059 3383.4059
|
|
2416 6.7777304e-16 -2213.3374 -2213.3374 -3383.4059 3383.4059
|
|
Loop time of 0.00207686 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737767 -2213.33737767 -2213.33737767
|
|
Force two-norm initial, final = 0.00983737 0.00983737
|
|
Force max component initial, final = 0.00084201 0.00084201
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (89.0828)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.780622)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000210524 (10.1366)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.253 -2213.253 -3397.9261 3397.9261
|
|
2310 3.9320043e-10 -2213.253 -2213.253 -3397.926 3397.926
|
|
2320 4.3110783e-09 -2213.253 -2213.253 -3397.9252 3397.9252
|
|
2330 2.1046758e-08 -2213.253 -2213.253 -3397.9217 3397.9217
|
|
2340 1.1303679e-07 -2213.253 -2213.253 -3397.9027 3397.9027
|
|
2350 4.4303254e-07 -2213.2533 -2213.2533 -3397.8334 3397.8334
|
|
2360 2.0719095e-06 -2213.2542 -2213.2542 -3397.4812 3397.4812
|
|
2370 6.9827717e-06 -2213.2573 -2213.2573 -3396.2628 3396.2628
|
|
2380 1.9181655e-05 -2213.2655 -2213.2655 -3391.2486 3391.2486
|
|
2390 3.6580426e-05 -2213.2799 -2213.2799 -3390.2973 3390.2973
|
|
2400 8.9822276e-05 -2213.3203 -2213.3203 -3385.2083 3385.2083
|
|
2410 3.3585597e-06 -2213.3341 -2213.3341 -3386.8716 3386.8716
|
|
2420 1.2774035e-06 -2213.3367 -2213.3367 -3382.7641 3382.7641
|
|
2430 8.5441513e-08 -2213.3367 -2213.3367 -3383.7068 3383.7068
|
|
2440 3.1291088e-07 -2213.3369 -2213.3369 -3382.7736 3382.7736
|
|
2450 7.5747391e-07 -2213.3372 -2213.3372 -3382.744 3382.744
|
|
2460 8.1393714e-10 -2213.3373 -2213.3373 -3383.3598 3383.3598
|
|
2463 3.061523e-09 -2213.3373 -2213.3373 -3383.3934 3383.3934
|
|
Loop time of 0.159689 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25297963 -2213.33733419 -2213.33733469
|
|
Force two-norm initial, final = 0.674719 0.00979413
|
|
Force max component initial, final = 0.0706247 0.000843463
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.144154 (90.2715)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00130343 (0.816233)
|
|
Outpt time (%) = 0.00106764 (0.668574)
|
|
Other time (%) = 0.0131643 (8.2437)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2463 0 -2213.3373 -2213.3373 -3383.3934 3383.3934
|
|
2464 6.7182809e-16 -2213.3373 -2213.3373 -3383.3934 3383.3934
|
|
Loop time of 0.00207806 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733469 -2213.33733469 -2213.33733469
|
|
Force two-norm initial, final = 0.00979413 0.00979413
|
|
Force max component initial, final = 0.000843463 0.000843463
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185084 (89.0661)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.7643e-05 (0.849013)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00020957 (10.0849)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2129 -2213.2129 -3398.0878 3398.0878
|
|
2360 3.7782073e-10 -2213.2129 -2213.2129 -3398.0878 3398.0878
|
|
2370 4.1425769e-09 -2213.2129 -2213.2129 -3398.0877 3398.0877
|
|
2380 2.0227e-08 -2213.2129 -2213.2129 -3398.0871 3398.0871
|
|
2390 1.0871504e-07 -2213.2129 -2213.2129 -3398.0839 3398.0839
|
|
2400 4.2733548e-07 -2213.2131 -2213.2131 -3398.072 3398.072
|
|
2410 2.0268073e-06 -2213.2141 -2213.2141 -3398.0098 3398.0098
|
|
2420 7.2127603e-06 -2213.2173 -2213.2173 -3397.7697 3397.7697
|
|
2430 2.5881639e-05 -2213.2287 -2213.2287 -3396.285 3396.285
|
|
2440 5.5239284e-05 -2213.2509 -2213.2509 -3392.4926 3392.4926
|
|
2450 0.00014503277 -2213.3136 -2213.3136 -3386.242 3386.242
|
|
2460 1.8360766e-06 -2213.3365 -2213.3365 -3383.3643 3383.3643
|
|
2470 3.4883093e-07 -2213.3368 -2213.3368 -3383.1679 3383.1679
|
|
2480 5.2572556e-07 -2213.337 -2213.337 -3383.3074 3383.3074
|
|
2490 1.1021963e-07 -2213.3372 -2213.3372 -3383.3814 3383.3814
|
|
2500 1.4759382e-08 -2213.3372 -2213.3372 -3383.3819 3383.3819
|
|
2510 1.0019496e-07 -2213.3373 -2213.3373 -3383.3839 3383.3839
|
|
2520 1.8536443e-07 -2213.3374 -2213.3374 -3383.417 3383.417
|
|
2521 2.1145972e-07 -2213.3374 -2213.3374 -3383.3898 3383.3898
|
|
Loop time of 0.167444 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.21287083 -2213.33736917 -2213.33738312
|
|
Force two-norm initial, final = 0.661391 0.0061839
|
|
Force max component initial, final = 0.162657 0.000610317
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.151793 (90.6533)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136805 (0.817017)
|
|
Outpt time (%) = 0.00113463 (0.67762)
|
|
Other time (%) = 0.0131478 (7.85208)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2521 0 -2213.3374 -2213.3374 -3383.3898 3383.3898
|
|
2522 2.6782459e-16 -2213.3374 -2213.3374 -3383.3898 3383.3898
|
|
Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738312 -2213.33738312 -2213.33738312
|
|
Force two-norm initial, final = 0.0061839 0.0061839
|
|
Force max component initial, final = 0.000610317 0.000610317
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184608 (88.8774)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.45435e-05 (0.700184)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000216484 (10.4224)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.321 -2213.321 -3384.1861 3384.1861
|
|
2310 2.8364316e-10 -2213.321 -2213.321 -3384.1861 3384.1861
|
|
2320 3.1098077e-09 -2213.321 -2213.321 -3384.186 3384.186
|
|
2330 1.5180349e-08 -2213.321 -2213.321 -3384.1857 3384.1857
|
|
2340 8.1479333e-08 -2213.3211 -2213.3211 -3384.1841 3384.1841
|
|
2350 3.1857531e-07 -2213.3212 -2213.3212 -3384.1779 3384.1779
|
|
2360 1.472265e-06 -2213.3219 -2213.3219 -3384.1435 3384.1435
|
|
2370 4.7244727e-06 -2213.324 -2213.324 -3383.9895 3383.9895
|
|
2380 9.1643609e-06 -2213.3278 -2213.3278 -3383.0783 3383.0783
|
|
2390 9.1995019e-06 -2213.3311 -2213.3311 -3384.4913 3384.4913
|
|
2400 1.0965655e-05 -2213.3349 -2213.3349 -3383.2525 3383.2525
|
|
2410 3.6136741e-06 -2213.3367 -2213.3367 -3382.9829 3382.9829
|
|
2420 3.9218494e-07 -2213.3369 -2213.3369 -3383.1445 3383.1445
|
|
2430 5.4959582e-07 -2213.3371 -2213.3371 -3383.4823 3383.4823
|
|
2440 1.0911175e-08 -2213.3373 -2213.3373 -3383.4661 3383.4661
|
|
2450 1.9869453e-07 -2213.3373 -2213.3373 -3383.5191 3383.5191
|
|
2460 6.7329381e-09 -2213.3373 -2213.3373 -3383.3814 3383.3814
|
|
2470 8.4125272e-09 -2213.3374 -2213.3374 -3383.428 3383.428
|
|
2480 4.7018806e-08 -2213.3374 -2213.3374 -3383.4264 3383.4264
|
|
2486 4.7627267e-09 -2213.3374 -2213.3374 -3383.3882 3383.3882
|
|
Loop time of 0.183218 on 1 procs for 186 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32101676 -2213.33738021 -2213.33738133
|
|
Force two-norm initial, final = 0.573063 0.00964146
|
|
Force max component initial, final = 0.0497965 0.000574535
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 186 186
|
|
|
|
Pair time (%) = 0.163365 (89.1641)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145841 (0.795995)
|
|
Outpt time (%) = 0.00119019 (0.649601)
|
|
Other time (%) = 0.0172048 (9.39032)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2486 0 -2213.3374 -2213.3374 -3383.3882 3383.3882
|
|
2487 6.5104565e-16 -2213.3374 -2213.3374 -3383.3882 3383.3882
|
|
Loop time of 0.00212598 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738133 -2213.33738133 -2213.33738133
|
|
Force two-norm initial, final = 0.00964146 0.00964146
|
|
Force max component initial, final = 0.000574535 0.000574535
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (87.6304)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.64509e-05 (0.773803)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000246525 (11.5958)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2884 -2213.2884 -3391.5951 3391.5951
|
|
2360 1.4803077e-10 -2213.2884 -2213.2884 -3391.595 3391.595
|
|
2370 1.6230599e-09 -2213.2884 -2213.2884 -3391.5946 3391.5946
|
|
2380 7.9247983e-09 -2213.2884 -2213.2884 -3391.5927 3391.5927
|
|
2390 4.2588797e-08 -2213.2884 -2213.2884 -3391.5823 3391.5823
|
|
2400 1.6735822e-07 -2213.2885 -2213.2885 -3391.5445 3391.5445
|
|
2410 7.9221493e-07 -2213.2889 -2213.2889 -3391.3536 3391.3536
|
|
2420 2.8140066e-06 -2213.2901 -2213.2901 -3390.709 3390.709
|
|
2430 1.032856e-05 -2213.2945 -2213.2945 -3388.2744 3388.2744
|
|
2440 2.5620395e-05 -2213.3048 -2213.3048 -3388.2161 3388.2161
|
|
2450 5.4612242e-05 -2213.3286 -2213.3286 -3383.9139 3383.9139
|
|
2460 1.0538263e-06 -2213.3363 -2213.3363 -3381.7735 3381.7735
|
|
2470 2.3473462e-07 -2213.3367 -2213.3367 -3382.8125 3382.8125
|
|
2480 7.13353e-07 -2213.337 -2213.337 -3383.0514 3383.0514
|
|
2490 1.486557e-08 -2213.3373 -2213.3373 -3383.5383 3383.5383
|
|
2500 1.0272717e-08 -2213.3374 -2213.3374 -3383.5446 3383.5446
|
|
2508 3.2088269e-08 -2213.3374 -2213.3374 -3383.4411 3383.4411
|
|
Loop time of 0.154269 on 1 procs for 158 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28840234 -2213.33737338 -2213.33737605
|
|
Force two-norm initial, final = 0.413991 0.00654944
|
|
Force max component initial, final = 0.0427926 0.000904343
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.139704 (90.559)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00128293 (0.831619)
|
|
Outpt time (%) = 0.000998259 (0.64709)
|
|
Other time (%) = 0.0122833 (7.96228)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2508 0 -2213.3374 -2213.3374 -3383.4411 3383.4411
|
|
2509 3.0042353e-16 -2213.3374 -2213.3374 -3383.4411 3383.4411
|
|
Loop time of 0.00208092 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737605 -2213.33737605 -2213.33737605
|
|
Force two-norm initial, final = 0.00654944 0.00654944
|
|
Force max component initial, final = 0.000904343 0.000904343
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186706 (89.7227)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.710357)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00019908 (9.56691)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.2666 -2213.2666 -3392.032 3392.032
|
|
2410 1.417065e-10 -2213.2666 -2213.2666 -3392.032 3392.032
|
|
2420 1.5537212e-09 -2213.2666 -2213.2666 -3392.0318 3392.0318
|
|
2430 7.5863106e-09 -2213.2666 -2213.2666 -3392.0309 3392.0309
|
|
2440 4.0771637e-08 -2213.2666 -2213.2666 -3392.0258 3392.0258
|
|
2450 1.6024792e-07 -2213.2667 -2213.2667 -3392.0073 3392.0073
|
|
2460 7.593579e-07 -2213.267 -2213.267 -3391.9134 3391.9134
|
|
2470 2.7145433e-06 -2213.2682 -2213.2682 -3391.5916 3391.5916
|
|
2480 1.0650344e-05 -2213.2728 -2213.2728 -3390.3201 3390.3201
|
|
2490 3.1620575e-05 -2213.2857 -2213.2857 -3389.6306 3389.6306
|
|
2500 8.4012552e-05 -2213.3226 -2213.3226 -3385.2554 3385.2554
|
|
2510 2.3416687e-06 -2213.3366 -2213.3366 -3383.8313 3383.8313
|
|
2520 4.3007412e-07 -2213.337 -2213.337 -3383.1585 3383.1585
|
|
2530 4.4077854e-07 -2213.3371 -2213.3371 -3383.0361 3383.0361
|
|
2540 1.1869894e-07 -2213.3373 -2213.3373 -3383.3496 3383.3496
|
|
2550 3.0535678e-08 -2213.3373 -2213.3373 -3383.3101 3383.3101
|
|
2560 8.3344659e-08 -2213.3373 -2213.3373 -3383.3333 3383.3333
|
|
2564 1.1794961e-07 -2213.3374 -2213.3374 -3383.3622 3383.3622
|
|
Loop time of 0.160636 on 1 procs for 164 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26657097 -2213.33734143 -2213.3373522
|
|
Force two-norm initial, final = 0.405051 0.00861611
|
|
Force max component initial, final = 0.0330955 0.000849223
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 164 164
|
|
|
|
Pair time (%) = 0.145534 (90.5984)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00129533 (0.806374)
|
|
Outpt time (%) = 0.00107193 (0.667303)
|
|
Other time (%) = 0.0127351 (7.92793)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2564 0 -2213.3374 -2213.3374 -3383.3622 3383.3622
|
|
2565 5.1993408e-16 -2213.3374 -2213.3374 -3383.3622 3383.3622
|
|
Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373522 -2213.3373522 -2213.3373522
|
|
Force two-norm initial, final = 0.00861611 0.00861611
|
|
Force max component initial, final = 0.000849223 0.000849223
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184798 (89.0612)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.861772)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000209093 (10.077)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2360 2.0004396e-10 -2213.307 -2213.307 -3381.196 3381.196
|
|
2370 2.1933836e-09 -2213.307 -2213.307 -3381.1966 3381.1966
|
|
2380 1.0710449e-08 -2213.307 -2213.307 -3381.1992 3381.1992
|
|
2390 5.7582897e-08 -2213.307 -2213.307 -3381.2132 3381.2132
|
|
2400 2.2671904e-07 -2213.3071 -2213.3071 -3381.264 3381.264
|
|
2410 1.0816627e-06 -2213.3076 -2213.3076 -3381.5183 3381.5183
|
|
2420 3.9825727e-06 -2213.3093 -2213.3093 -3382.3506 3382.3506
|
|
2430 1.575876e-05 -2213.3156 -2213.3156 -3385.145 3385.145
|
|
2440 2.5668836e-05 -2213.3257 -2213.3257 -3384.8047 3384.8047
|
|
2450 1.7779371e-05 -2213.3333 -2213.3333 -3384.3171 3384.3171
|
|
2460 2.9339701e-08 -2213.3344 -2213.3344 -3383.9334 3383.9334
|
|
2470 1.2166139e-06 -2213.3351 -2213.3351 -3383.2905 3383.2905
|
|
2480 2.2260302e-06 -2213.3365 -2213.3365 -3383.6687 3383.6687
|
|
2490 2.1827314e-09 -2213.3367 -2213.3367 -3383.5007 3383.5007
|
|
2500 9.6719063e-08 -2213.3368 -2213.3368 -3383.4371 3383.4371
|
|
2510 5.7441764e-07 -2213.3371 -2213.3371 -3383.4399 3383.4399
|
|
2520 4.6452788e-09 -2213.3374 -2213.3374 -3383.3944 3383.3944
|
|
2522 1.3580054e-08 -2213.3374 -2213.3374 -3383.3977 3383.3977
|
|
Loop time of 0.166652 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695658 -2213.33737278 -2213.3373741
|
|
Force two-norm initial, final = 0.481258 0.0058088
|
|
Force max component initial, final = 0.0519303 0.000900609
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.151401 (90.8484)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00134706 (0.808309)
|
|
Outpt time (%) = 0.00114441 (0.686705)
|
|
Other time (%) = 0.0127599 (7.65662)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2522 0 -2213.3374 -2213.3374 -3383.3977 3383.3977
|
|
2523 2.3631925e-16 -2213.3374 -2213.3374 -3383.3977 3383.3977
|
|
Loop time of 0.00207806 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373741 -2213.3373741 -2213.3373741
|
|
Force two-norm initial, final = 0.0058088 0.0058088
|
|
Force max component initial, final = 0.000900609 0.000900609
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185061 (89.0546)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.757228)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000211716 (10.1882)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.2979 -2213.2979 -3388.9907 3388.9907
|
|
2410 9.2539914e-11 -2213.2979 -2213.2979 -3388.9907 3388.9907
|
|
2420 1.0146578e-09 -2213.2979 -2213.2979 -3388.9905 3388.9905
|
|
2430 4.9547544e-09 -2213.2979 -2213.2979 -3388.99 3388.99
|
|
2440 2.6640791e-08 -2213.2979 -2213.2979 -3388.9871 3388.9871
|
|
2450 1.0494347e-07 -2213.2979 -2213.2979 -3388.9764 3388.9764
|
|
2460 5.0171095e-07 -2213.2982 -2213.2982 -3388.9216 3388.9216
|
|
2470 1.875374e-06 -2213.299 -2213.299 -3388.7243 3388.7243
|
|
2480 8.3018506e-06 -2213.3022 -2213.3022 -3387.755 3387.755
|
|
2490 1.8120237e-05 -2213.3096 -2213.3096 -3386.2452 3386.2452
|
|
2500 3.686714e-05 -2213.3286 -2213.3286 -3384.1972 3384.1972
|
|
2510 9.7142361e-07 -2213.3361 -2213.3361 -3383.7998 3383.7998
|
|
2520 2.1916654e-07 -2213.3362 -2213.3362 -3383.6789 3383.6789
|
|
2530 5.976658e-07 -2213.3365 -2213.3365 -3383.4469 3383.4469
|
|
2540 6.4232587e-08 -2213.3369 -2213.3369 -3383.3532 3383.3532
|
|
2550 2.5842435e-08 -2213.3369 -2213.3369 -3383.3946 3383.3946
|
|
2560 2.4238754e-07 -2213.3371 -2213.3371 -3383.4487 3383.4487
|
|
2570 5.1341495e-07 -2213.3373 -2213.3373 -3383.3866 3383.3866
|
|
2571 4.9862975e-07 -2213.3374 -2213.3374 -3383.3707 3383.3707
|
|
Loop time of 0.16609 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29785881 -2213.33733725 -2213.33736148
|
|
Force two-norm initial, final = 0.327325 0.00728645
|
|
Force max component initial, final = 0.0334638 0.000745569
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.150871 (90.8369)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00138044 (0.831142)
|
|
Outpt time (%) = 0.00114131 (0.687163)
|
|
Other time (%) = 0.0126972 (7.64478)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2571 0 -2213.3374 -2213.3374 -3383.3708 3383.3708
|
|
2572 3.7184176e-16 -2213.3374 -2213.3374 -3383.3708 3383.3708
|
|
Loop time of 0.00206184 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736148 -2213.33736148 -2213.33736148
|
|
Force two-norm initial, final = 0.00728645 0.00728645
|
|
Force max component initial, final = 0.000745569 0.000745569
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184774 (89.6161)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.774746)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198126 (9.60916)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.3247 -2213.3247 -3387.0849 3387.0849
|
|
2460 5.6092548e-11 -2213.3247 -2213.3247 -3387.0848 3387.0848
|
|
2470 6.1500579e-10 -2213.3247 -2213.3247 -3387.0844 3387.0844
|
|
2480 3.0026021e-09 -2213.3247 -2213.3247 -3387.0827 3387.0827
|
|
2490 1.612875e-08 -2213.3247 -2213.3247 -3387.0732 3387.0732
|
|
2500 6.3278969e-08 -2213.3247 -2213.3247 -3387.0385 3387.0385
|
|
2510 2.9694544e-07 -2213.3249 -2213.3249 -3386.8638 3386.8638
|
|
2520 1.026956e-06 -2213.3253 -2213.3253 -3386.2744 3386.2744
|
|
2530 3.2447357e-06 -2213.3265 -2213.3265 -3384.1209 3384.1209
|
|
2540 5.5907052e-06 -2213.3288 -2213.3288 -3384.6505 3384.6505
|
|
2550 1.0001271e-05 -2213.3343 -2213.3343 -3382.4508 3382.4508
|
|
2560 7.5548327e-09 -2213.3357 -2213.3357 -3383.1118 3383.1118
|
|
2570 3.204618e-07 -2213.3359 -2213.3359 -3383.689 3383.689
|
|
2580 1.0287847e-06 -2213.3364 -2213.3364 -3383.2458 3383.2458
|
|
2590 3.2440247e-08 -2213.3371 -2213.3371 -3383.4046 3383.4046
|
|
2600 3.484166e-08 -2213.3371 -2213.3371 -3383.4106 3383.4106
|
|
2610 2.0187976e-07 -2213.3373 -2213.3373 -3383.4194 3383.4194
|
|
2620 7.284236e-10 -2213.3373 -2213.3373 -3383.4116 3383.4116
|
|
2630 2.098292e-08 -2213.3373 -2213.3373 -3383.3999 3383.3999
|
|
2633 3.27521e-08 -2213.3373 -2213.3373 -3383.4015 3383.4015
|
|
Loop time of 0.180108 on 1 procs for 183 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3246928 -2213.33731494 -2213.3373181
|
|
Force two-norm initial, final = 0.25484 0.00911541
|
|
Force max component initial, final = 0.0303204 0.000586904
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 183 183
|
|
|
|
Pair time (%) = 0.161704 (89.7817)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0014596 (0.810402)
|
|
Outpt time (%) = 0.0012126 (0.673261)
|
|
Other time (%) = 0.0157318 (8.73465)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2633 0 -2213.3373 -2213.3373 -3383.4015 3383.4015
|
|
2634 5.8194051e-16 -2213.3373 -2213.3373 -3383.4015 3383.4015
|
|
Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373181 -2213.3373181 -2213.3373181
|
|
Force two-norm initial, final = 0.00911541 0.00911541
|
|
Force max component initial, final = 0.000586904 0.000586904
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184822 (88.9807)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.769054)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000212908 (10.2502)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.2993 -2213.2993 -3391.0348 3391.0348
|
|
2410 2.1453945e-10 -2213.2993 -2213.2993 -3391.0347 3391.0347
|
|
2420 2.3521978e-09 -2213.2993 -2213.2993 -3391.034 3391.034
|
|
2430 1.148283e-08 -2213.2993 -2213.2993 -3391.0311 3391.0311
|
|
2440 6.1652875e-08 -2213.2993 -2213.2993 -3391.0149 3391.0149
|
|
2450 2.4136852e-07 -2213.2994 -2213.2994 -3390.9559 3390.9559
|
|
2460 1.1226345e-06 -2213.3 -2213.3 -3390.6568 3390.6568
|
|
2470 3.7184865e-06 -2213.3016 -2213.3016 -3389.6287 3389.6287
|
|
2480 1.0255477e-05 -2213.3057 -2213.3057 -3385.5647 3385.5647
|
|
2490 2.1350324e-05 -2213.3139 -2213.3139 -3385.7123 3385.7123
|
|
2500 3.1461397e-05 -2213.3296 -2213.3296 -3383.4416 3383.4416
|
|
2510 1.8134992e-06 -2213.3358 -2213.3358 -3381.0189 3381.0189
|
|
2520 9.0034198e-07 -2213.3371 -2213.3371 -3383.7695 3383.7695
|
|
2530 7.9226255e-08 -2213.3371 -2213.3371 -3383.3007 3383.3007
|
|
2540 2.690817e-07 -2213.3372 -2213.3372 -3383.6796 3383.6796
|
|
2550 6.1671634e-09 -2213.3373 -2213.3373 -3383.5917 3383.5917
|
|
2560 2.6129474e-08 -2213.3374 -2213.3374 -3383.2737 3383.2737
|
|
2569 1.4131302e-08 -2213.3374 -2213.3374 -3383.446 3383.446
|
|
Loop time of 0.168043 on 1 procs for 169 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29928929 -2213.33737263 -2213.33737403
|
|
Force two-norm initial, final = 0.49839 0.00807189
|
|
Force max component initial, final = 0.0454184 0.000543783
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.149072 (88.7107)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013597 (0.809138)
|
|
Outpt time (%) = 0.00107622 (0.640444)
|
|
Other time (%) = 0.016535 (9.83976)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2569 0 -2213.3374 -2213.3374 -3383.446 3383.446
|
|
2570 4.563273e-16 -2213.3374 -2213.3374 -3383.446 3383.446
|
|
Loop time of 0.00228095 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737403 -2213.33737403 -2213.33737403
|
|
Force two-norm initial, final = 0.00807189 0.00807189
|
|
Force max component initial, final = 0.000543783 0.000543783
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00199199 (87.3315)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.742134)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000272036 (11.9264)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.2814 -2213.2814 -3378.0814 3378.0814
|
|
2460 4.2849706e-10 -2213.2814 -2213.2814 -3378.0816 3378.0816
|
|
2470 4.6979972e-09 -2213.2814 -2213.2814 -3378.0836 3378.0836
|
|
2480 2.2933917e-08 -2213.2814 -2213.2814 -3378.0927 3378.0927
|
|
2490 1.2312209e-07 -2213.2815 -2213.2815 -3378.1426 3378.1426
|
|
2500 4.8178618e-07 -2213.2817 -2213.2817 -3378.3235 3378.3235
|
|
2510 2.2355748e-06 -2213.2828 -2213.2828 -3379.2236 3379.2236
|
|
2520 7.2915051e-06 -2213.286 -2213.286 -3382.1133 3382.1133
|
|
2530 1.6062345e-05 -2213.2928 -2213.2928 -3390.9007 3390.9007
|
|
2540 2.5541001e-05 -2213.3019 -2213.3019 -3386.6194 3386.6194
|
|
2550 5.4309478e-05 -2213.3268 -2213.3268 -3384.2167 3384.2167
|
|
2560 6.5960416e-06 -2213.336 -2213.336 -3383.4867 3383.4867
|
|
2570 5.8451597e-07 -2213.3361 -2213.3361 -3382.9074 3382.9074
|
|
2580 9.454348e-07 -2213.3364 -2213.3364 -3382.8774 3382.8774
|
|
2590 1.758576e-08 -2213.3371 -2213.3371 -3382.9591 3382.9591
|
|
2600 3.0887089e-08 -2213.3372 -2213.3372 -3383.5614 3383.5614
|
|
2610 1.3748932e-07 -2213.3373 -2213.3373 -3383.5973 3383.5973
|
|
2620 1.5450226e-08 -2213.3373 -2213.3373 -3383.4066 3383.4066
|
|
Loop time of 0.165882 on 1 procs for 170 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2814196 -2213.33731219 -2213.33731364
|
|
Force two-norm initial, final = 0.704352 0.00943311
|
|
Force max component initial, final = 0.083632 0.000626719
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.149864 (90.3441)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135136 (0.81465)
|
|
Outpt time (%) = 0.00107312 (0.646919)
|
|
Other time (%) = 0.013593 (8.19436)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2620 0 -2213.3373 -2213.3373 -3383.4066 3383.4066
|
|
2621 6.232124e-16 -2213.3373 -2213.3373 -3383.4066 3383.4066
|
|
Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33731364 -2213.33731364 -2213.33731364
|
|
Force two-norm initial, final = 0.00943311 0.00943311
|
|
Force max component initial, final = 0.000626719 0.000626719
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184393 (89.2968)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.727399)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000205994 (9.97575)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 0 -2213.3154 -2213.3154 -3385.0979 3385.0979
|
|
2510 1.9615867e-10 -2213.3154 -2213.3154 -3385.0979 3385.0979
|
|
2520 2.1507415e-09 -2213.3154 -2213.3154 -3385.0981 3385.0981
|
|
2530 1.0500983e-08 -2213.3154 -2213.3154 -3385.0987 3385.0987
|
|
2540 5.6426869e-08 -2213.3154 -2213.3154 -3385.1021 3385.1021
|
|
2550 2.2160237e-07 -2213.3155 -2213.3155 -3385.1142 3385.1142
|
|
2560 1.0464276e-06 -2213.316 -2213.316 -3385.1732 3385.1732
|
|
2570 3.6633955e-06 -2213.3176 -2213.3176 -3385.3401 3385.3401
|
|
2580 1.2157161e-05 -2213.3229 -2213.3229 -3385.4726 3385.4726
|
|
2590 1.9685075e-05 -2213.3301 -2213.3301 -3382.9265 3382.9265
|
|
2600 1.3039025e-05 -2213.3348 -2213.3348 -3384.0042 3384.0042
|
|
2610 2.0177702e-06 -2213.3358 -2213.3358 -3384.2915 3384.2915
|
|
2620 8.8251602e-07 -2213.3367 -2213.3367 -3383.3677 3383.3677
|
|
2630 1.4730136e-07 -2213.3368 -2213.3368 -3383.3521 3383.3521
|
|
2640 4.7654505e-07 -2213.3371 -2213.3371 -3383.7135 3383.7135
|
|
2650 5.7594245e-08 -2213.3373 -2213.3373 -3383.2764 3383.2764
|
|
2660 5.3637832e-09 -2213.3373 -2213.3373 -3383.4459 3383.4459
|
|
2670 4.3749325e-08 -2213.3373 -2213.3373 -3383.3685 3383.3685
|
|
2675 1.0616221e-07 -2213.3374 -2213.3374 -3383.3618 3383.3618
|
|
Loop time of 0.173266 on 1 procs for 175 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31535072 -2213.33735022 -2213.33736353
|
|
Force two-norm initial, final = 0.476562 0.00709915
|
|
Force max component initial, final = 0.0601429 0.000662738
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.154589 (89.2209)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140905 (0.813232)
|
|
Outpt time (%) = 0.00112724 (0.650585)
|
|
Other time (%) = 0.0161402 (9.31529)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2675 0 -2213.3374 -2213.3374 -3383.3618 3383.3618
|
|
2676 3.5297121e-16 -2213.3374 -2213.3374 -3383.3618 3383.3618
|
|
Loop time of 0.0020659 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736353 -2213.33736353 -2213.33736353
|
|
Force two-norm initial, final = 0.00709915 0.00709915
|
|
Force max component initial, final = 0.000662738 0.000662738
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184679 (89.3941)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.830929)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000201941 (9.77496)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2673 -2213.2673 -3394.1583 3394.1583
|
|
2560 2.3825583e-10 -2213.2673 -2213.2673 -3394.1583 3394.1583
|
|
2570 2.6122896e-09 -2213.2673 -2213.2673 -3394.1579 3394.1579
|
|
2580 1.2754058e-08 -2213.2673 -2213.2673 -3394.1563 3394.1563
|
|
2590 6.8521971e-08 -2213.2674 -2213.2674 -3394.1472 3394.1472
|
|
2600 2.689161e-07 -2213.2675 -2213.2675 -3394.114 3394.114
|
|
2610 1.2658547e-06 -2213.2681 -2213.2681 -3393.9458 3393.9458
|
|
2620 4.3819748e-06 -2213.27 -2213.27 -3393.3627 3393.3627
|
|
2630 1.4295322e-05 -2213.2763 -2213.2763 -3390.9016 3390.9016
|
|
2640 3.255791e-05 -2213.2886 -2213.2886 -3388.8149 3388.8149
|
|
2650 7.8881149e-05 -2213.3239 -2213.3239 -3385.5147 3385.5147
|
|
2660 3.6860342e-06 -2213.3364 -2213.3364 -3383.3183 3383.3183
|
|
2670 6.2154143e-07 -2213.3371 -2213.3371 -3383.0527 3383.0527
|
|
2680 4.7984814e-07 -2213.3371 -2213.3371 -3383.1279 3383.1279
|
|
2690 2.1495964e-07 -2213.3373 -2213.3373 -3383.3866 3383.3866
|
|
2700 1.9443046e-08 -2213.3373 -2213.3373 -3383.3558 3383.3558
|
|
2708 5.9521999e-08 -2213.3373 -2213.3373 -3383.3566 3383.3566
|
|
Loop time of 0.154695 on 1 procs for 158 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26731374 -2213.33732264 -2213.33732825
|
|
Force two-norm initial, final = 0.525215 0.00994901
|
|
Force max component initial, final = 0.0927091 0.000858681
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.13962 (90.2552)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00126386 (0.817)
|
|
Outpt time (%) = 0.00100279 (0.648237)
|
|
Other time (%) = 0.0128081 (8.27958)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2708 0 -2213.3373 -2213.3373 -3383.3566 3383.3566
|
|
2709 6.9324306e-16 -2213.3373 -2213.3373 -3383.3566 3383.3566
|
|
Loop time of 0.00211215 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732825 -2213.33732825 -2213.33732825
|
|
Force two-norm initial, final = 0.00994901 0.00994901
|
|
Force max component initial, final = 0.000858681 0.000858681
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (87.5381)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.756293)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00024724 (11.7056)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2972 -2213.2972 -3381.369 3381.369
|
|
2610 5.1425394e-10 -2213.2972 -2213.2972 -3381.3692 3381.3692
|
|
2620 5.6383213e-09 -2213.2972 -2213.2972 -3381.3704 3381.3704
|
|
2630 2.7526512e-08 -2213.2972 -2213.2972 -3381.3757 3381.3757
|
|
2640 1.4784063e-07 -2213.2972 -2213.2972 -3381.4046 3381.4046
|
|
2650 5.7950248e-07 -2213.2975 -2213.2975 -3381.5095 3381.5095
|
|
2660 2.711143e-06 -2213.2988 -2213.2988 -3382.0289 3382.0289
|
|
2670 9.1557594e-06 -2213.3028 -2213.3028 -3383.6604 3383.6604
|
|
2680 2.5024638e-05 -2213.3135 -2213.3135 -3388.0853 3388.0853
|
|
2690 2.6809689e-05 -2213.323 -2213.323 -3382.6048 3382.6048
|
|
2700 2.3345701e-05 -2213.332 -2213.332 -3384.9748 3384.9748
|
|
2710 6.3250426e-06 -2213.3318 -2213.3318 -3387.6819 3387.6819
|
|
2720 2.784296e-06 -2213.3368 -2213.3368 -3382.9491 3382.9491
|
|
2730 2.0594094e-07 -2213.3369 -2213.3369 -3384.0659 3384.0659
|
|
2740 5.105602e-07 -2213.3372 -2213.3372 -3383.1737 3383.1737
|
|
2750 8.8326039e-09 -2213.3374 -2213.3374 -3383.354 3383.354
|
|
2760 2.860921e-09 -2213.3374 -2213.3374 -3383.4541 3383.4541
|
|
2764 8.5055935e-09 -2213.3374 -2213.3374 -3383.4408 3383.4408
|
|
Loop time of 0.159871 on 1 procs for 164 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29715986 -2213.33737378 -2213.33737456
|
|
Force two-norm initial, final = 0.771622 0.00946234
|
|
Force max component initial, final = 0.100533 0.000754851
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 164 164
|
|
|
|
Pair time (%) = 0.144897 (90.6338)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131464 (0.822312)
|
|
Outpt time (%) = 0.00106406 (0.665575)
|
|
Other time (%) = 0.0125952 (7.87833)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2764 0 -2213.3374 -2213.3374 -3383.4408 3383.4408
|
|
2765 6.2707992e-16 -2213.3374 -2213.3374 -3383.4408 3383.4408
|
|
Loop time of 0.00206208 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737456 -2213.33737456 -2213.33737456
|
|
Force two-norm initial, final = 0.00946234 0.00946234
|
|
Force max component initial, final = 0.000754851 0.000754851
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184369 (89.4092)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.867152)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00020051 (9.72367)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
|
|
2510 4.2857336e-10 -2213.2185 -2213.2185 -3391.4697 3391.4697
|
|
2520 4.6990536e-09 -2213.2185 -2213.2185 -3391.47 3391.47
|
|
2530 2.2944621e-08 -2213.2185 -2213.2185 -3391.4717 3391.4717
|
|
2540 1.2332812e-07 -2213.2186 -2213.2186 -3391.4807 3391.4807
|
|
2550 4.8503587e-07 -2213.2188 -2213.2188 -3391.5134 3391.5134
|
|
2560 2.3032862e-06 -2213.2199 -2213.2199 -3391.6744 3391.6744
|
|
2570 8.2949557e-06 -2213.2235 -2213.2235 -3392.1715 3392.1715
|
|
2580 3.0304404e-05 -2213.236 -2213.236 -3393.4093 3393.4093
|
|
2590 5.6660254e-05 -2213.2594 -2213.2594 -3392.3196 3392.3196
|
|
2600 0.00011858484 -2213.3143 -2213.3143 -3385.02 3385.02
|
|
2610 2.3906348e-06 -2213.3342 -2213.3342 -3382.4116 3382.4116
|
|
2620 9.7167698e-07 -2213.3364 -2213.3364 -3383.661 3383.661
|
|
2630 8.085761e-08 -2213.3365 -2213.3365 -3383.5049 3383.5049
|
|
2640 5.1929853e-07 -2213.3368 -2213.3368 -3383.3605 3383.3605
|
|
2650 8.4325579e-07 -2213.3373 -2213.3373 -3383.4696 3383.4696
|
|
2660 1.941919e-09 -2213.3373 -2213.3373 -3383.4671 3383.4671
|
|
2670 2.2772612e-08 -2213.3373 -2213.3373 -3383.4153 3383.4153
|
|
2672 3.0082056e-08 -2213.3373 -2213.3373 -3383.4043 3383.4043
|
|
Loop time of 0.168499 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.21848611 -2213.33733891 -2213.33734165
|
|
Force two-norm initial, final = 0.704414 0.00863526
|
|
Force max component initial, final = 0.106027 0.000753688
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.152023 (90.2217)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013938 (0.827183)
|
|
Outpt time (%) = 0.00113797 (0.675358)
|
|
Other time (%) = 0.0139446 (8.27579)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2672 0 -2213.3373 -2213.3373 -3383.4043 3383.4043
|
|
2680 3.6064406e-14 -2213.3373 -2213.3373 -3383.4043 3383.4043
|
|
2690 4.5518599e-13 -2213.3373 -2213.3373 -3383.4043 3383.4043
|
|
2700 2.5288856e-12 -2213.3373 -2213.3373 -3383.4043 3383.4043
|
|
2710 1.3069874e-11 -2213.3373 -2213.3373 -3383.4044 3383.4044
|
|
2713 2.1807045e-11 -2213.3373 -2213.3373 -3383.4044 3383.4044
|
|
Loop time of 0.040802 on 1 procs for 41 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734165 -2213.33734166 -2213.33734166
|
|
Force two-norm initial, final = 0.00863526 0.00863287
|
|
Force max component initial, final = 0.000753688 0.000753405
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 41 41
|
|
|
|
Pair time (%) = 0.0368087 (90.213)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000331163 (0.811635)
|
|
Outpt time (%) = 0.000270128 (0.662047)
|
|
Other time (%) = 0.00339198 (8.31327)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2662 -2213.2662 -3391.6073 3391.6073
|
|
2560 1.0284203e-10 -2213.2662 -2213.2662 -3391.6073 3391.6073
|
|
2570 1.1276517e-09 -2213.2662 -2213.2662 -3391.6071 3391.6071
|
|
2580 5.5074161e-09 -2213.2662 -2213.2662 -3391.6065 3391.6065
|
|
2590 2.9636522e-08 -2213.2662 -2213.2662 -3391.6032 3391.6032
|
|
2600 1.1713571e-07 -2213.2663 -2213.2663 -3391.5912 3391.5912
|
|
2610 5.6853522e-07 -2213.2666 -2213.2666 -3391.5303 3391.5303
|
|
2620 2.2488065e-06 -2213.2675 -2213.2675 -3391.3222 3391.3222
|
|
2630 1.1884429e-05 -2213.2722 -2213.2722 -3390.47 3390.47
|
|
2640 2.8874753e-05 -2213.2851 -2213.2851 -3389.5562 3389.5562
|
|
2650 6.7800478e-05 -2213.3198 -2213.3198 -3385.2151 3385.2151
|
|
2660 3.6358459e-07 -2213.3367 -2213.3367 -3383.4164 3383.4164
|
|
2670 2.6448857e-07 -2213.337 -2213.337 -3383.1967 3383.1967
|
|
2680 2.94277e-08 -2213.3371 -2213.3371 -3383.2104 3383.2104
|
|
2690 1.9648479e-07 -2213.3372 -2213.3372 -3383.2081 3383.2081
|
|
2700 2.8517721e-07 -2213.3373 -2213.3373 -3383.4294 3383.4294
|
|
2708 1.839256e-10 -2213.3374 -2213.3374 -3383.4482 3383.4482
|
|
Loop time of 0.157561 on 1 procs for 158 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26622677 -2213.33736465 -2213.33736471
|
|
Force two-norm initial, final = 0.345064 0.00785453
|
|
Force max component initial, final = 0.0373438 0.0012523
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.142471 (90.4226)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131321 (0.833461)
|
|
Outpt time (%) = 0.0011158 (0.708169)
|
|
Other time (%) = 0.0126612 (8.03575)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2708 0 -2213.3374 -2213.3374 -3383.4482 3383.4482
|
|
2709 4.3208245e-16 -2213.3374 -2213.3374 -3383.4482 3383.4482
|
|
Loop time of 0.00212216 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736471 -2213.33736471 -2213.33736471
|
|
Force two-norm initial, final = 0.00785453 0.00785453
|
|
Force max component initial, final = 0.0012523 0.0012523
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191212 (90.1022)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.808898)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000192881 (9.08887)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2668 -2213.2668 -3391.8369 3391.8369
|
|
2610 1.600484e-10 -2213.2668 -2213.2668 -3391.8369 3391.8369
|
|
2620 1.7548275e-09 -2213.2668 -2213.2668 -3391.8367 3391.8367
|
|
2630 8.568358e-09 -2213.2668 -2213.2668 -3391.8358 3391.8358
|
|
2640 4.6050094e-08 -2213.2669 -2213.2669 -3391.8308 3391.8308
|
|
2650 1.8105697e-07 -2213.2669 -2213.2669 -3391.8125 3391.8125
|
|
2660 8.5842491e-07 -2213.2673 -2213.2673 -3391.7196 3391.7196
|
|
2670 3.102761e-06 -2213.2687 -2213.2687 -3391.3947 3391.3947
|
|
2680 1.2638376e-05 -2213.2736 -2213.2736 -3390.0643 3390.0643
|
|
2690 2.8225978e-05 -2213.2863 -2213.2863 -3389.5852 3389.5852
|
|
2700 6.5903316e-05 -2213.3199 -2213.3199 -3385.281 3385.281
|
|
2710 2.0881193e-06 -2213.3348 -2213.3348 -3383.1541 3383.1541
|
|
2720 3.8989623e-07 -2213.335 -2213.335 -3383.2897 3383.2897
|
|
2730 1.1099713e-06 -2213.3356 -2213.3356 -3383.4836 3383.4836
|
|
2740 2.6726627e-06 -2213.3368 -2213.3368 -3383.9755 3383.9755
|
|
2750 3.3474295e-08 -2213.3371 -2213.3371 -3383.4306 3383.4306
|
|
2760 1.8168613e-07 -2213.3372 -2213.3372 -3383.3717 3383.3717
|
|
2770 3.3614751e-08 -2213.3373 -2213.3373 -3383.247 3383.247
|
|
2772 9.6405286e-08 -2213.3374 -2213.3374 -3383.3542 3383.3542
|
|
Loop time of 0.171 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26682443 -2213.33734035 -2213.33735039
|
|
Force two-norm initial, final = 0.430468 0.00841615
|
|
Force max component initial, final = 0.0352718 0.000761054
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.153027 (89.4895)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139141 (0.813691)
|
|
Outpt time (%) = 0.00115824 (0.677332)
|
|
Other time (%) = 0.0154233 (9.01947)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2772 0 -2213.3374 -2213.3374 -3383.3542 3383.3542
|
|
2773 4.9608156e-16 -2213.3374 -2213.3374 -3383.3542 3383.3542
|
|
Loop time of 0.00214386 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735039 -2213.33735039 -2213.33735039
|
|
Force two-norm initial, final = 0.00841615 0.00841615
|
|
Force max component initial, final = 0.000761054 0.000761054
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018611 (86.8105)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.756228)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000266552 (12.4333)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.3 -2213.3 -3387.6237 3387.6237
|
|
2560 2.4508622e-10 -2213.3 -2213.3 -3387.6237 3387.6237
|
|
2570 2.6871946e-09 -2213.3 -2213.3 -3387.6238 3387.6238
|
|
2580 1.3120154e-08 -2213.3 -2213.3 -3387.6239 3387.6239
|
|
2590 7.0499101e-08 -2213.3 -2213.3 -3387.6246 3387.6246
|
|
2600 2.7684354e-07 -2213.3002 -2213.3002 -3387.6269 3387.6269
|
|
2610 1.3066377e-06 -2213.3008 -2213.3008 -3387.6365 3387.6365
|
|
2620 4.5670665e-06 -2213.3028 -2213.3028 -3387.637 3387.637
|
|
2630 1.5056089e-05 -2213.3094 -2213.3094 -3387.1577 3387.1577
|
|
2640 2.9642266e-05 -2213.321 -2213.321 -3385.3388 3385.3388
|
|
2650 2.4770566e-05 -2213.3322 -2213.3322 -3383.5394 3383.5394
|
|
2660 1.1581597e-06 -2213.3359 -2213.3359 -3382.5344 3382.5344
|
|
2670 4.0693559e-07 -2213.337 -2213.337 -3383.2838 3383.2838
|
|
2680 6.3723417e-07 -2213.3372 -2213.3372 -3383.1312 3383.1312
|
|
2690 1.1042406e-07 -2213.3373 -2213.3373 -3383.5018 3383.5018
|
|
2700 1.6760906e-08 -2213.3374 -2213.3374 -3383.366 3383.366
|
|
2710 3.3092961e-08 -2213.3374 -2213.3374 -3383.3105 3383.3105
|
|
2720 2.7895341e-09 -2213.3374 -2213.3374 -3383.4002 3383.4002
|
|
2730 8.4180711e-09 -2213.3374 -2213.3374 -3383.4256 3383.4256
|
|
2731 1.1143418e-08 -2213.3374 -2213.3374 -3383.4082 3383.4082
|
|
Loop time of 0.175805 on 1 procs for 181 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2999915 -2213.33738508 -2213.33738595
|
|
Force two-norm initial, final = 0.53269 0.00348755
|
|
Force max component initial, final = 0.0661065 0.000325025
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.159295 (90.6089)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00144696 (0.823049)
|
|
Outpt time (%) = 0.00120664 (0.686349)
|
|
Other time (%) = 0.0138564 (7.88169)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2731 0 -2213.3374 -2213.3374 -3383.4082 3383.4082
|
|
2732 8.5185842e-17 -2213.3374 -2213.3374 -3383.4082 3383.4082
|
|
Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738595 -2213.33738595 -2213.33738595
|
|
Force two-norm initial, final = 0.00348755 0.00348755
|
|
Force max component initial, final = 0.000325025 0.000325025
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018611 (89.6932)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.723888)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198841 (9.5829)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2971 -2213.2971 -3383.0833 3383.0833
|
|
2610 2.9811376e-10 -2213.2971 -2213.2971 -3383.0833 3383.0833
|
|
2620 3.2686095e-09 -2213.2971 -2213.2971 -3383.0836 3383.0836
|
|
2630 1.5959038e-08 -2213.2971 -2213.2971 -3383.0851 3383.0851
|
|
2640 8.5757275e-08 -2213.2972 -2213.2972 -3383.0931 3383.0931
|
|
2650 3.3681981e-07 -2213.2973 -2213.2973 -3383.1222 3383.1222
|
|
2660 1.5907812e-06 -2213.2981 -2213.2981 -3383.2675 3383.2675
|
|
2670 5.5607292e-06 -2213.3005 -2213.3005 -3383.7446 3383.7446
|
|
2680 1.7121233e-05 -2213.308 -2213.308 -3385.4284 3385.4284
|
|
2690 1.6246574e-05 -2213.3143 -2213.3143 -3386.3526 3386.3526
|
|
2700 3.5091752e-05 -2213.3303 -2213.3303 -3384.0827 3384.0827
|
|
2710 1.7060613e-06 -2213.3366 -2213.3366 -3383.7391 3383.7391
|
|
2720 4.990968e-07 -2213.3373 -2213.3373 -3383.2557 3383.2557
|
|
2730 4.2269212e-08 -2213.3372 -2213.3372 -3383.6682 3383.6682
|
|
2740 4.4717645e-08 -2213.3373 -2213.3373 -3383.2541 3383.2541
|
|
2750 1.3083806e-07 -2213.3373 -2213.3373 -3383.5456 3383.5456
|
|
2760 1.4476076e-07 -2213.3374 -2213.3374 -3383.3951 3383.3951
|
|
2770 1.5816675e-08 -2213.3374 -2213.3374 -3383.3984 3383.3984
|
|
2780 4.1649897e-08 -2213.3374 -2213.3374 -3383.3709 3383.3709
|
|
2790 2.2778715e-09 -2213.3374 -2213.3374 -3383.3882 3383.3882
|
|
2792 1.3247796e-08 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
Loop time of 0.18782 on 1 procs for 192 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29711694 -2213.33738608 -2213.33738741
|
|
Force two-norm initial, final = 0.587498 0.00198184
|
|
Force max component initial, final = 0.155853 0.000189686
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 192 192
|
|
|
|
Pair time (%) = 0.169903 (90.4607)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00154567 (0.822952)
|
|
Outpt time (%) = 0.00127006 (0.676209)
|
|
Other time (%) = 0.015101 (8.04012)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2792 0 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
2800 1.8996142e-15 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
2810 2.3974988e-14 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
2820 1.3316574e-13 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
2830 6.8745955e-13 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
2840 2.8963082e-12 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
2850 1.2947448e-11 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
2860 4.7616669e-11 -2213.3374 -2213.3374 -3383.3939 3383.3939
|
|
2870 1.6109455e-10 -2213.3374 -2213.3374 -3383.3942 3383.3942
|
|
2880 4.9409375e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2890 1.4561636e-09 -2213.3374 -2213.3374 -3383.3949 3383.3949
|
|
2900 1.6019013e-12 -2213.3374 -2213.3374 -3383.395 3383.395
|
|
2910 3.3751562e-11 -2213.3374 -2213.3374 -3383.3951 3383.3951
|
|
2920 7.888829e-10 -2213.3374 -2213.3374 -3383.3953 3383.3953
|
|
2930 5.862236e-11 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2940 2.709888e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2941 2.5618299e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.14475 on 1 procs for 149 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738741 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00198184 4.52889e-05
|
|
Force max component initial, final = 0.000189686 3.07126e-06
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 149 149
|
|
|
|
Pair time (%) = 0.130607 (90.2297)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00119638 (0.826518)
|
|
Outpt time (%) = 0.000990152 (0.684044)
|
|
Other time (%) = 0.011956 (8.25975)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.2674 -2213.2674 -3388.544 3388.544
|
|
2660 3.2480131e-10 -2213.2674 -2213.2674 -3388.544 3388.544
|
|
2670 3.561266e-09 -2213.2674 -2213.2674 -3388.5437 3388.5437
|
|
2680 1.7389043e-08 -2213.2674 -2213.2674 -3388.5427 3388.5427
|
|
2690 9.3472209e-08 -2213.2675 -2213.2675 -3388.537 3388.537
|
|
2700 3.6760421e-07 -2213.2676 -2213.2676 -3388.5163 3388.5163
|
|
2710 1.7471991e-06 -2213.2685 -2213.2685 -3388.412 3388.412
|
|
2720 6.272669e-06 -2213.2712 -2213.2712 -3388.0652 3388.0652
|
|
2730 2.3033363e-05 -2213.2814 -2213.2814 -3386.8817 3386.8817
|
|
2740 3.9991633e-05 -2213.2974 -2213.2974 -3388.5873 3388.5873
|
|
2750 6.9783388e-05 -2213.3261 -2213.3261 -3384.196 3384.196
|
|
2760 1.1589894e-06 -2213.3363 -2213.3363 -3384.4725 3384.4725
|
|
2770 4.1992304e-07 -2213.337 -2213.337 -3383.0685 3383.0685
|
|
2780 2.9345679e-08 -2213.3371 -2213.3371 -3383.5155 3383.5155
|
|
2790 1.7843383e-07 -2213.3372 -2213.3372 -3383.0415 3383.0415
|
|
2800 2.6825401e-07 -2213.3373 -2213.3373 -3383.2742 3383.2742
|
|
2810 5.2113088e-08 -2213.3374 -2213.3374 -3383.3909 3383.3909
|
|
2820 6.9536568e-09 -2213.3374 -2213.3374 -3383.4935 3383.4935
|
|
2825 1.2094121e-08 -2213.3374 -2213.3374 -3383.4439 3383.4439
|
|
Loop time of 0.169771 on 1 procs for 175 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26741921 -2213.33737938 -2213.33738067
|
|
Force two-norm initial, final = 0.613231 0.00460086
|
|
Force max component initial, final = 0.0841613 0.000494243
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.154046 (90.7373)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141335 (0.832501)
|
|
Outpt time (%) = 0.0011301 (0.665664)
|
|
Other time (%) = 0.0131819 (7.76453)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2825 0 -2213.3374 -2213.3374 -3383.4439 3383.4439
|
|
2826 1.4825294e-16 -2213.3374 -2213.3374 -3383.4439 3383.4439
|
|
Loop time of 0.00209785 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738067 -2213.33738067 -2213.33738067
|
|
Force two-norm initial, final = 0.00460086 0.00460086
|
|
Force max component initial, final = 0.000494243 0.000494243
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (88.8055)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.750085)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000219107 (10.4444)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.3129 -2213.3129 -3385.0412 3385.0412
|
|
2610 2.692144e-10 -2213.3129 -2213.3129 -3385.0413 3385.0413
|
|
2620 2.9517312e-09 -2213.3129 -2213.3129 -3385.0415 3385.0415
|
|
2630 1.4411493e-08 -2213.3129 -2213.3129 -3385.0423 3385.0423
|
|
2640 7.74304e-08 -2213.3129 -2213.3129 -3385.0469 3385.0469
|
|
2650 3.0395265e-07 -2213.3131 -2213.3131 -3385.0636 3385.0636
|
|
2660 1.4318632e-06 -2213.3137 -2213.3137 -3385.1447 3385.1447
|
|
2670 4.9647246e-06 -2213.3159 -2213.3159 -3385.3784 3385.3784
|
|
2680 1.5042829e-05 -2213.3223 -2213.3223 -3385.6385 3385.6385
|
|
2690 1.2534009e-05 -2213.3272 -2213.3272 -3383.5224 3383.5224
|
|
2700 1.5591141e-05 -2213.3337 -2213.3337 -3383.6874 3383.6874
|
|
2710 2.291622e-06 -2213.3357 -2213.3357 -3381.8324 3381.8324
|
|
2720 1.2254221e-06 -2213.3373 -2213.3373 -3383.4522 3383.4522
|
|
2730 1.0561795e-07 -2213.3373 -2213.3373 -3383.1509 3383.1509
|
|
2740 1.5030211e-07 -2213.3373 -2213.3373 -3383.4583 3383.4583
|
|
2750 1.1153953e-08 -2213.3374 -2213.3374 -3383.5123 3383.5123
|
|
2754 6.3160598e-08 -2213.3374 -2213.3374 -3383.4041 3383.4041
|
|
Loop time of 0.151467 on 1 procs for 154 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31286621 -2213.33737159 -2213.33737584
|
|
Force two-norm initial, final = 0.558296 0.00775078
|
|
Force max component initial, final = 0.0508422 0.000620436
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 154 154
|
|
|
|
Pair time (%) = 0.135814 (89.666)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00122404 (0.808123)
|
|
Outpt time (%) = 0.00100541 (0.663782)
|
|
Other time (%) = 0.0134232 (8.86213)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2754 0 -2213.3374 -2213.3374 -3383.4041 3383.4041
|
|
2755 4.2074303e-16 -2213.3374 -2213.3374 -3383.4041 3383.4041
|
|
Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737584 -2213.33737584 -2213.33737584
|
|
Force two-norm initial, final = 0.00775078 0.00775078
|
|
Force max component initial, final = 0.000620436 0.000620436
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (89.597)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.831313)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197649 (9.57164)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.2666 -2213.2666 -3392.0158 3392.0158
|
|
2660 1.2650108e-10 -2213.2666 -2213.2666 -3392.0158 3392.0158
|
|
2670 1.3870157e-09 -2213.2666 -2213.2666 -3392.0156 3392.0156
|
|
2680 6.7726226e-09 -2213.2666 -2213.2666 -3392.0147 3392.0147
|
|
2690 3.640659e-08 -2213.2667 -2213.2667 -3392.0098 3392.0098
|
|
2700 1.4321195e-07 -2213.2667 -2213.2667 -3391.992 3391.992
|
|
2710 6.813986e-07 -2213.2671 -2213.2671 -3391.9022 3391.9022
|
|
2720 2.4704788e-06 -2213.2681 -2213.2681 -3391.5972 3391.5972
|
|
2730 1.0118109e-05 -2213.2726 -2213.2726 -3390.4097 3390.4097
|
|
2740 3.1226681e-05 -2213.2853 -2213.2853 -3389.6116 3389.6116
|
|
2750 8.9822928e-05 -2213.3233 -2213.3233 -3385.143 3385.143
|
|
2760 2.2753349e-06 -2213.3365 -2213.3365 -3383.7891 3383.7891
|
|
2770 4.0992164e-07 -2213.3369 -2213.3369 -3383.1569 3383.1569
|
|
2780 4.7710714e-07 -2213.3371 -2213.3371 -3383.0174 3383.0174
|
|
2790 2.024359e-07 -2213.3373 -2213.3373 -3383.3684 3383.3684
|
|
2800 2.1576772e-08 -2213.3373 -2213.3373 -3383.3362 3383.3362
|
|
2810 8.641208e-08 -2213.3373 -2213.3373 -3383.3263 3383.3263
|
|
2813 1.2304127e-07 -2213.3373 -2213.3373 -3383.3889 3383.3889
|
|
Loop time of 0.158759 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26663661 -2213.33734047 -2213.33734905
|
|
Force two-norm initial, final = 0.382703 0.0090853
|
|
Force max component initial, final = 0.0337521 0.000942166
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.144277 (90.8777)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00130892 (0.824468)
|
|
Outpt time (%) = 0.00107861 (0.679398)
|
|
Other time (%) = 0.012095 (7.61844)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2813 0 -2213.3373 -2213.3373 -3383.3889 3383.3889
|
|
2814 5.7810259e-16 -2213.3373 -2213.3373 -3383.3889 3383.3889
|
|
Loop time of 0.00206304 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734905 -2213.33734905 -2213.33734905
|
|
Force two-norm initial, final = 0.0090853 0.0090853
|
|
Force max component initial, final = 0.000942166 0.000942166
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184989 (89.6683)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.7643e-05 (0.855195)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000195503 (9.47648)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3094 -2213.3094 -3387.1912 3387.1912
|
|
2710 9.3325203e-11 -2213.3094 -2213.3094 -3387.1912 3387.1912
|
|
2720 1.0232755e-09 -2213.3094 -2213.3094 -3387.191 3387.191
|
|
2730 4.996903e-09 -2213.3094 -2213.3094 -3387.1902 3387.1902
|
|
2740 2.687132e-08 -2213.3094 -2213.3094 -3387.1859 3387.1859
|
|
2750 1.0586752e-07 -2213.3095 -2213.3095 -3387.1702 3387.1702
|
|
2760 5.0715399e-07 -2213.3097 -2213.3097 -3387.0912 3387.0912
|
|
2770 1.8805027e-06 -2213.3105 -2213.3105 -3386.8239 3386.8239
|
|
2780 7.8182922e-06 -2213.3139 -2213.3139 -3385.7543 3385.7543
|
|
2790 1.7565972e-05 -2213.321 -2213.321 -3384.6794 3384.6794
|
|
2800 2.935201e-05 -2213.3329 -2213.3329 -3384.6777 3384.6777
|
|
2810 3.4263186e-07 -2213.3365 -2213.3365 -3384.4504 3384.4504
|
|
2820 2.2446085e-07 -2213.337 -2213.337 -3383.3297 3383.3297
|
|
2830 4.2871522e-07 -2213.3372 -2213.3372 -3383.3485 3383.3485
|
|
2840 3.6601039e-08 -2213.3373 -2213.3373 -3383.4901 3383.4901
|
|
2850 7.0343104e-08 -2213.3373 -2213.3373 -3383.5976 3383.5976
|
|
2858 2.2853801e-08 -2213.3374 -2213.3374 -3383.3426 3383.3426
|
|
Loop time of 0.154406 on 1 procs for 158 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30940628 -2213.3373529 -2213.33735618
|
|
Force two-norm initial, final = 0.328711 0.00963518
|
|
Force max component initial, final = 0.0555882 0.000891589
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.139786 (90.5314)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00124264 (0.804785)
|
|
Outpt time (%) = 0.00100088 (0.648214)
|
|
Other time (%) = 0.0123765 (8.01558)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2858 0 -2213.3374 -2213.3374 -3383.3426 3383.3426
|
|
2859 6.5019894e-16 -2213.3374 -2213.3374 -3383.3426 3383.3426
|
|
Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735618 -2213.33735618 -2213.33735618
|
|
Force two-norm initial, final = 0.00963518 0.00963518
|
|
Force max component initial, final = 0.000891589 0.000891589
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184417 (88.9183)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.827681)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000212669 (10.2541)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.2839 -2213.2839 -3387.3383 3387.3383
|
|
2660 1.3325242e-10 -2213.2839 -2213.2839 -3387.3383 3387.3383
|
|
2670 1.4610032e-09 -2213.2839 -2213.2839 -3387.3385 3387.3385
|
|
2680 7.1329858e-09 -2213.2839 -2213.2839 -3387.3391 3387.3391
|
|
2690 3.8318827e-08 -2213.2839 -2213.2839 -3387.3423 3387.3423
|
|
2700 1.503387e-07 -2213.284 -2213.284 -3387.3539 3387.3539
|
|
2710 7.0666506e-07 -2213.2843 -2213.2843 -3387.4106 3387.4106
|
|
2720 2.4474164e-06 -2213.2854 -2213.2854 -3387.5793 3387.5793
|
|
2730 8.8263583e-06 -2213.2891 -2213.2891 -3387.9339 3387.9339
|
|
2740 2.7054094e-05 -2213.2995 -2213.2995 -3387.132 3387.132
|
|
2750 5.4344384e-05 -2213.3258 -2213.3258 -3384.3896 3384.3896
|
|
2760 9.4000654e-07 -2213.3369 -2213.3369 -3383.5172 3383.5172
|
|
2770 1.8139933e-07 -2213.3371 -2213.3371 -3383.5291 3383.5291
|
|
2780 2.7823199e-07 -2213.3372 -2213.3372 -3383.4824 3383.4824
|
|
2790 1.2930188e-07 -2213.3373 -2213.3373 -3383.4283 3383.4283
|
|
2800 1.1590467e-08 -2213.3373 -2213.3373 -3383.4274 3383.4274
|
|
2810 4.1499875e-08 -2213.3374 -2213.3374 -3383.4123 3383.4123
|
|
2820 8.6050581e-09 -2213.3374 -2213.3374 -3383.4041 3383.4041
|
|
2823 2.8909877e-08 -2213.3374 -2213.3374 -3383.3901 3383.3901
|
|
Loop time of 0.167672 on 1 procs for 173 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28389711 -2213.33738144 -2213.33738187
|
|
Force two-norm initial, final = 0.392783 0.00598893
|
|
Force max component initial, final = 0.0302606 0.000441225
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 173 173
|
|
|
|
Pair time (%) = 0.152295 (90.829)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137496 (0.820029)
|
|
Outpt time (%) = 0.00113297 (0.675703)
|
|
Other time (%) = 0.0128694 (7.67531)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2823 0 -2213.3374 -2213.3374 -3383.3902 3383.3902
|
|
2824 2.5120287e-16 -2213.3374 -2213.3374 -3383.3902 3383.3902
|
|
Loop time of 0.00207305 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738187 -2213.33738187 -2213.33738187
|
|
Force two-norm initial, final = 0.00598893 0.00598893
|
|
Force max component initial, final = 0.000441225 0.000441225
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (89.1892)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.80506)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000207424 (10.0058)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.2586 -2213.2586 -3391.4328 3391.4328
|
|
2710 9.5061011e-10 -2213.2586 -2213.2586 -3391.4328 3391.4328
|
|
2720 1.0422314e-08 -2213.2586 -2213.2586 -3391.4325 3391.4325
|
|
2730 5.0876516e-08 -2213.2586 -2213.2586 -3391.431 3391.431
|
|
2740 2.7308652e-07 -2213.2588 -2213.2588 -3391.4227 3391.4227
|
|
2750 1.0680209e-06 -2213.2592 -2213.2592 -3391.3922 3391.3922
|
|
2760 4.9400481e-06 -2213.2616 -2213.2616 -3391.2262 3391.2262
|
|
2770 1.5962594e-05 -2213.2684 -2213.2684 -3390.526 3390.526
|
|
2780 3.2560881e-05 -2213.2815 -2213.2815 -3386.595 3386.595
|
|
2790 4.0610718e-05 -2213.2964 -2213.2964 -3389.8366 3389.8366
|
|
2800 5.6527969e-05 -2213.3224 -2213.3224 -3382.6159 3382.6159
|
|
2810 1.1801052e-07 -2213.3293 -2213.3293 -3382.141 3382.141
|
|
2820 1.983121e-06 -2213.3305 -2213.3305 -3384.3946 3384.3946
|
|
2830 5.2419811e-06 -2213.3332 -2213.3332 -3383.167 3383.167
|
|
2840 1.3391532e-06 -2213.3363 -2213.3363 -3383.3399 3383.3399
|
|
2850 2.9509319e-07 -2213.3364 -2213.3364 -3383.3132 3383.3132
|
|
2860 1.0713274e-06 -2213.3369 -2213.3369 -3383.8121 3383.8121
|
|
2870 1.2913551e-07 -2213.337 -2213.337 -3383.605 3383.605
|
|
2880 2.5920638e-07 -2213.3373 -2213.3373 -3383.5375 3383.5375
|
|
2890 2.2027453e-08 -2213.3373 -2213.3373 -3383.4382 3383.4382
|
|
2895 5.8449425e-08 -2213.3373 -2213.3373 -3383.3994 3383.3994
|
|
Loop time of 0.189467 on 1 procs for 195 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25858867 -2213.337299 -2213.33730558
|
|
Force two-norm initial, final = 1.0491 0.00997267
|
|
Force max component initial, final = 0.121913 0.000641319
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 195 195
|
|
|
|
Pair time (%) = 0.172755 (91.1797)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00154233 (0.814036)
|
|
Outpt time (%) = 0.00126362 (0.666933)
|
|
Other time (%) = 0.0139055 (7.33929)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2895 0 -2213.3373 -2213.3373 -3383.3994 3383.3994
|
|
2896 6.9654552e-16 -2213.3373 -2213.3373 -3383.3994 3383.3994
|
|
Loop time of 0.00206304 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33730558 -2213.33730558 -2213.33730558
|
|
Force two-norm initial, final = 0.00997267 0.00997267
|
|
Force max component initial, final = 0.000641319 0.000641319
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (89.6337)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.878308)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000195742 (9.48804)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.2899 -2213.2899 -3391.4875 3391.4875
|
|
2760 1.548515e-10 -2213.2899 -2213.2899 -3391.4875 3391.4875
|
|
2770 1.6978675e-09 -2213.2899 -2213.2899 -3391.4872 3391.4872
|
|
2780 8.2906036e-09 -2213.2899 -2213.2899 -3391.4859 3391.4859
|
|
2790 4.4569879e-08 -2213.2899 -2213.2899 -3391.4785 3391.4785
|
|
2800 1.7538151e-07 -2213.29 -2213.29 -3391.4519 3391.4519
|
|
2810 8.3554157e-07 -2213.2904 -2213.2904 -3391.3174 3391.3174
|
|
2820 3.0429225e-06 -2213.2917 -2213.2917 -3390.8638 3390.8638
|
|
2830 1.2483487e-05 -2213.297 -2213.297 -3389.1303 3389.1303
|
|
2840 3.4195467e-05 -2213.31 -2213.31 -3388.5166 3388.5166
|
|
2850 4.819787e-05 -2213.3313 -2213.3313 -3383.8253 3383.8253
|
|
2860 1.7448916e-06 -2213.3348 -2213.3348 -3382.6208 3382.6208
|
|
2870 2.0026503e-07 -2213.3362 -2213.3362 -3382.722 3382.722
|
|
2880 9.494359e-07 -2213.3368 -2213.3368 -3383.0212 3383.0212
|
|
2890 2.3712436e-07 -2213.3372 -2213.3372 -3383.3224 3383.3224
|
|
2900 4.1354604e-08 -2213.3372 -2213.3372 -3383.3319 3383.3319
|
|
2910 1.9074533e-07 -2213.3373 -2213.3373 -3383.3757 3383.3757
|
|
2916 2.0419819e-08 -2213.3373 -2213.3373 -3383.4025 3383.4025
|
|
Loop time of 0.165023 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28989121 -2213.33731511 -2213.3373168
|
|
Force two-norm initial, final = 0.423421 0.00980518
|
|
Force max component initial, final = 0.0519817 0.000855214
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.146823 (88.9714)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132251 (0.801408)
|
|
Outpt time (%) = 0.00108624 (0.658232)
|
|
Other time (%) = 0.0157909 (9.56893)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2916 0 -2213.3373 -2213.3373 -3383.4025 3383.4025
|
|
2917 6.7334467e-16 -2213.3373 -2213.3373 -3383.4025 3383.4025
|
|
Loop time of 0.00213313 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373168 -2213.3373168 -2213.3373168
|
|
Force two-norm initial, final = 0.00980518 0.00980518
|
|
Force max component initial, final = 0.000855214 0.000855214
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185895 (87.1465)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.782385)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000257492 (12.0711)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3146 -2213.3146 -3373.9619 3373.9619
|
|
2710 2.5457349e-10 -2213.3146 -2213.3146 -3373.9621 3373.9621
|
|
2720 2.7911356e-09 -2213.3146 -2213.3146 -3373.9642 3373.9642
|
|
2730 1.3625821e-08 -2213.3146 -2213.3146 -3373.9734 3373.9734
|
|
2740 7.3163787e-08 -2213.3147 -2213.3147 -3374.0237 3374.0237
|
|
2750 2.8652294e-07 -2213.3148 -2213.3148 -3374.2065 3374.2065
|
|
2760 1.3339075e-06 -2213.3154 -2213.3154 -3375.1186 3375.1186
|
|
2770 4.4126407e-06 -2213.3173 -2213.3173 -3378.079 3378.079
|
|
2780 9.6683445e-06 -2213.3214 -2213.3214 -3387.3904 3387.3904
|
|
2790 1.0218743e-05 -2213.3251 -2213.3251 -3383.3405 3383.3405
|
|
2800 1.7494008e-05 -2213.3326 -2213.3326 -3384.8353 3384.8353
|
|
2810 1.9593133e-06 -2213.3358 -2213.3358 -3382.6895 3382.6895
|
|
2820 2.1480141e-07 -2213.3373 -2213.3373 -3383.4412 3383.4412
|
|
2830 2.3682117e-07 -2213.3374 -2213.3374 -3383.2715 3383.2715
|
|
2840 9.3286593e-08 -2213.3374 -2213.3374 -3383.49 3383.49
|
|
2850 7.7693952e-08 -2213.3374 -2213.3374 -3383.5096 3383.5096
|
|
2860 3.1379467e-10 -2213.3374 -2213.3374 -3383.3855 3383.3855
|
|
2863 1.1217323e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
Loop time of 0.161436 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31461814 -2213.33738572 -2213.3373859
|
|
Force two-norm initial, final = 0.542903 0.00594547
|
|
Force max component initial, final = 0.0689803 0.00079796
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.144036 (89.222)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0012815 (0.793814)
|
|
Outpt time (%) = 0.00108004 (0.669019)
|
|
Other time (%) = 0.015038 (9.31516)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2863 0 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
2870 1.2480016e-14 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
2880 1.7233504e-13 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
2890 1.0307103e-12 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
2900 5.2045981e-12 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
2910 2.2802591e-11 -2213.3374 -2213.3374 -3383.3876 3383.3876
|
|
2920 9.904873e-11 -2213.3374 -2213.3374 -3383.3878 3383.3878
|
|
2930 3.7584777e-10 -2213.3374 -2213.3374 -3383.3888 3383.3888
|
|
2940 1.1354956e-09 -2213.3374 -2213.3374 -3383.3925 3383.3925
|
|
2950 1.7110734e-09 -2213.3374 -2213.3374 -3383.4 3383.4
|
|
2960 1.7370053e-09 -2213.3374 -2213.3374 -3383.3893 3383.3893
|
|
2970 6.05698e-12 -2213.3374 -2213.3374 -3383.3799 3383.3799
|
|
2980 1.6360827e-10 -2213.3374 -2213.3374 -3383.3957 3383.3957
|
|
2990 8.4076698e-10 -2213.3374 -2213.3374 -3383.3202 3383.3202
|
|
3000 1.1215039e-11 -2213.3374 -2213.3374 -3383.3965 3383.3965
|
|
Loop time of 0.137422 on 1 procs for 137 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373859 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00594547 0.000245054
|
|
Force max component initial, final = 0.00079796 3.3225e-05
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 137 137
|
|
|
|
Pair time (%) = 0.121582 (88.4732)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00112224 (0.816636)
|
|
Outpt time (%) = 0.000879049 (0.639672)
|
|
Other time (%) = 0.013839 (10.0705)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.2503 -2213.2503 -3383.6805 3383.6805
|
|
2760 6.3933998e-10 -2213.2503 -2213.2503 -3383.6806 3383.6806
|
|
2770 7.0097899e-09 -2213.2503 -2213.2503 -3383.6818 3383.6818
|
|
2780 3.4222611e-08 -2213.2503 -2213.2503 -3383.6871 3383.6871
|
|
2790 1.8381596e-07 -2213.2504 -2213.2504 -3383.716 3383.716
|
|
2800 7.2076664e-07 -2213.2507 -2213.2507 -3383.8207 3383.8207
|
|
2810 3.3762721e-06 -2213.2523 -2213.2523 -3384.339 3384.339
|
|
2820 1.1482521e-05 -2213.2573 -2213.2573 -3385.9673 3385.9673
|
|
2830 3.2222345e-05 -2213.2709 -2213.2709 -3390.5062 3390.5062
|
|
2840 4.8729415e-05 -2213.2896 -2213.2896 -3388.1129 3388.1129
|
|
2850 7.6420076e-05 -2213.3227 -2213.3227 -3386.0618 3386.0618
|
|
2860 5.4016962e-06 -2213.3351 -2213.3351 -3383.4933 3383.4933
|
|
2870 7.117383e-07 -2213.3356 -2213.3356 -3383.3242 3383.3242
|
|
2880 1.4412704e-06 -2213.3363 -2213.3363 -3383.5112 3383.5112
|
|
2890 2.2432109e-06 -2213.337 -2213.337 -3382.8985 3382.8985
|
|
2900 1.7525078e-08 -2213.3372 -2213.3372 -3383.3911 3383.3911
|
|
2910 9.9277993e-08 -2213.3373 -2213.3373 -3383.4452 3383.4452
|
|
2919 1.1670833e-08 -2213.3373 -2213.3373 -3383.4027 3383.4027
|
|
Loop time of 0.167042 on 1 procs for 169 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2502563 -2213.33733666 -2213.33733823
|
|
Force two-norm initial, final = 0.860363 0.00942471
|
|
Force max component initial, final = 0.121147 0.00072731
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.149282 (89.3676)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136971 (0.819982)
|
|
Outpt time (%) = 0.00107121 (0.641285)
|
|
Other time (%) = 0.0153196 (9.1711)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2919 0 -2213.3373 -2213.3373 -3383.4027 3383.4027
|
|
2920 6.2210286e-16 -2213.3373 -2213.3373 -3383.4027 3383.4027
|
|
Loop time of 0.00224614 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733823 -2213.33733823 -2213.33733823
|
|
Force two-norm initial, final = 0.00942471 0.00942471
|
|
Force max component initial, final = 0.00072731 0.00072731
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00197983 (88.1435)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.753635)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000249386 (11.1029)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.3077 -2213.3077 -3386.6934 3386.6934
|
|
2810 9.403944e-11 -2213.3077 -2213.3077 -3386.6934 3386.6934
|
|
2820 1.031099e-09 -2213.3077 -2213.3077 -3386.6934 3386.6934
|
|
2830 5.0349323e-09 -2213.3077 -2213.3077 -3386.6936 3386.6936
|
|
2840 2.7070734e-08 -2213.3077 -2213.3077 -3386.6948 3386.6948
|
|
2850 1.0657841e-07 -2213.3077 -2213.3077 -3386.6989 3386.6989
|
|
2860 5.0879429e-07 -2213.308 -2213.308 -3386.7193 3386.7193
|
|
2870 1.8632709e-06 -2213.3088 -2213.3088 -3386.7812 3386.7812
|
|
2880 7.309896e-06 -2213.312 -2213.312 -3386.9237 3386.9237
|
|
2890 1.7557923e-05 -2213.3194 -2213.3194 -3386.5585 3386.5585
|
|
2900 3.1325878e-05 -2213.3329 -2213.3329 -3383.871 3383.871
|
|
2910 5.0193981e-07 -2213.3363 -2213.3363 -3382.5806 3382.5806
|
|
2920 4.0602792e-08 -2213.337 -2213.337 -3383.2678 3383.2678
|
|
2930 1.9352651e-08 -2213.3371 -2213.3371 -3383.0827 3383.0827
|
|
2940 1.9894753e-07 -2213.3372 -2213.3372 -3383.1314 3383.1314
|
|
2950 3.0326746e-07 -2213.3374 -2213.3374 -3383.4321 3383.4321
|
|
2955 2.1354897e-09 -2213.3374 -2213.3374 -3383.4361 3383.4361
|
|
Loop time of 0.15109 on 1 procs for 155 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30766026 -2213.3373787 -2213.3373791
|
|
Force two-norm initial, final = 0.329967 0.00469731
|
|
Force max component initial, final = 0.0636933 0.000376642
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 155 155
|
|
|
|
Pair time (%) = 0.136514 (90.3526)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00124884 (0.826552)
|
|
Outpt time (%) = 0.000988007 (0.65392)
|
|
Other time (%) = 0.0123394 (8.16689)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2955 0 -2213.3374 -2213.3374 -3383.4361 3383.4361
|
|
2956 1.5453424e-16 -2213.3374 -2213.3374 -3383.4361 3383.4361
|
|
Loop time of 0.00210309 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373791 -2213.3373791 -2213.3373791
|
|
Force two-norm initial, final = 0.00469731 0.00469731
|
|
Force max component initial, final = 0.000376642 0.000376642
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185513 (88.21)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.816234)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000230789 (10.9738)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.3254 -2213.3254 -3384.6162 3384.6162
|
|
2760 1.7695438e-10 -2213.3254 -2213.3254 -3384.6162 3384.6162
|
|
2770 1.9401878e-09 -2213.3254 -2213.3254 -3384.6161 3384.6161
|
|
2780 9.4732885e-09 -2213.3255 -2213.3255 -3384.6161 3384.6161
|
|
2790 5.0910998e-08 -2213.3255 -2213.3255 -3384.6158 3384.6158
|
|
2800 2.0009783e-07 -2213.3256 -2213.3256 -3384.6148 3384.6148
|
|
2810 9.471496e-07 -2213.326 -2213.326 -3384.6083 3384.6083
|
|
2820 3.3625196e-06 -2213.3275 -2213.3275 -3384.5724 3384.5724
|
|
2830 1.0949308e-05 -2213.3317 -2213.3317 -3384.1972 3384.1972
|
|
2840 5.3177821e-06 -2213.3337 -2213.3337 -3383.7235 3383.7235
|
|
2850 5.0810605e-06 -2213.3358 -2213.3358 -3383.2819 3383.2819
|
|
2860 1.3337106e-06 -2213.3369 -2213.3369 -3383.2531 3383.2531
|
|
2870 1.3751651e-07 -2213.3371 -2213.3371 -3383.2684 3383.2684
|
|
2880 1.9875247e-07 -2213.3372 -2213.3372 -3383.4003 3383.4003
|
|
2890 2.9091841e-07 -2213.3373 -2213.3373 -3383.651 3383.651
|
|
2900 7.8671389e-09 -2213.3374 -2213.3374 -3383.4191 3383.4191
|
|
2910 2.9677589e-08 -2213.3374 -2213.3374 -3383.3969 3383.3969
|
|
2919 3.0965781e-09 -2213.3374 -2213.3374 -3383.3977 3383.3977
|
|
Loop time of 0.163813 on 1 procs for 169 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32544812 -2213.33737982 -2213.33738024
|
|
Force two-norm initial, final = 0.452633 0.00468183
|
|
Force max component initial, final = 0.0407944 0.000388237
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.148484 (90.6427)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135374 (0.826395)
|
|
Outpt time (%) = 0.00105047 (0.641264)
|
|
Other time (%) = 0.0129242 (7.88961)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2919 0 -2213.3374 -2213.3374 -3383.3977 3383.3977
|
|
2920 1.5351744e-16 -2213.3374 -2213.3374 -3383.3977 3383.3977
|
|
Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738024 -2213.33738024 -2213.33738024
|
|
Force two-norm initial, final = 0.00468183 0.00468183
|
|
Force max component initial, final = 0.000388237 0.000388237
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198483 (90.3418)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.45435e-05 (0.661964)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197649 (8.9962)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.2914 -2213.2914 -3383.0687 3383.0687
|
|
2810 2.156113e-10 -2213.2914 -2213.2914 -3383.0687 3383.0687
|
|
2820 2.3640096e-09 -2213.2914 -2213.2914 -3383.0695 3383.0695
|
|
2830 1.1542043e-08 -2213.2914 -2213.2914 -3383.0727 3383.0727
|
|
2840 6.2011692e-08 -2213.2915 -2213.2915 -3383.0906 3383.0906
|
|
2850 2.4345714e-07 -2213.2916 -2213.2916 -3383.1553 3383.1553
|
|
2860 1.1466465e-06 -2213.2921 -2213.2921 -3383.4779 3383.4779
|
|
2870 4.0039609e-06 -2213.2938 -2213.2938 -3384.5224 3384.5224
|
|
2880 1.3131612e-05 -2213.299 -2213.299 -3387.8392 3387.8392
|
|
2890 2.1890946e-05 -2213.3079 -2213.3079 -3386.9569 3386.9569
|
|
2900 4.0186948e-05 -2213.3276 -2213.3276 -3384.5429 3384.5429
|
|
2910 2.6276004e-06 -2213.3358 -2213.3358 -3383.0698 3383.0698
|
|
2920 2.5562189e-07 -2213.336 -2213.336 -3383.0778 3383.0778
|
|
2930 7.242873e-07 -2213.3364 -2213.3364 -3383.2941 3383.2941
|
|
2940 1.5040753e-06 -2213.3371 -2213.3371 -3382.6649 3382.6649
|
|
2950 1.6412566e-08 -2213.3372 -2213.3372 -3383.451 3383.451
|
|
2960 1.022563e-07 -2213.3373 -2213.3373 -3383.5629 3383.5629
|
|
2969 1.3451e-08 -2213.3373 -2213.3373 -3383.4045 3383.4045
|
|
Loop time of 0.167518 on 1 procs for 169 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29141735 -2213.33733361 -2213.33733525
|
|
Force two-norm initial, final = 0.499633 0.00892127
|
|
Force max component initial, final = 0.0972565 0.00067889
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.149909 (89.4885)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136042 (0.812101)
|
|
Outpt time (%) = 0.00106168 (0.633769)
|
|
Other time (%) = 0.0151865 (9.06561)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2969 0 -2213.3373 -2213.3373 -3383.4045 3383.4045
|
|
2970 5.5741578e-16 -2213.3373 -2213.3373 -3383.4045 3383.4045
|
|
Loop time of 0.00227714 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733525 -2213.33733525 -2213.33733525
|
|
Force two-norm initial, final = 0.00892127 0.00892127
|
|
Force max component initial, final = 0.00067889 0.00067889
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00199175 (87.4673)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.659617)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000270367 (11.8731)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3032 -2213.3032 -3384.7419 3384.7419
|
|
2860 3.8134359e-10 -2213.3032 -2213.3032 -3384.7419 3384.7419
|
|
2870 4.1809854e-09 -2213.3033 -2213.3033 -3384.7421 3384.7421
|
|
2880 2.040963e-08 -2213.3033 -2213.3033 -3384.7428 3384.7428
|
|
2890 1.0955482e-07 -2213.3033 -2213.3033 -3384.7468 3384.7468
|
|
2900 4.2853406e-07 -2213.3035 -2213.3035 -3384.7612 3384.7612
|
|
2910 1.9835133e-06 -2213.3045 -2213.3045 -3384.8278 3384.8278
|
|
2920 6.4423013e-06 -2213.3072 -2213.3072 -3384.9833 3384.9833
|
|
2930 1.3879655e-05 -2213.3126 -2213.3126 -3384.7858 3384.7858
|
|
2940 1.7836518e-05 -2213.3197 -2213.3197 -3385.1351 3385.1351
|
|
2950 2.3469605e-05 -2213.331 -2213.331 -3382.8648 3382.8648
|
|
2960 2.4477267e-06 -2213.3353 -2213.3353 -3384.0894 3384.0894
|
|
2970 6.7879134e-07 -2213.3357 -2213.3357 -3383.6386 3383.6386
|
|
2980 1.3520132e-06 -2213.3364 -2213.3364 -3383.5703 3383.5703
|
|
2990 2.0246054e-07 -2213.3369 -2213.3369 -3383.8862 3383.8862
|
|
3000 5.9682768e-08 -2213.337 -2213.337 -3383.3185 3383.3185
|
|
3010 2.2767653e-07 -2213.3371 -2213.3371 -3383.3836 3383.3836
|
|
3020 4.3647065e-07 -2213.3373 -2213.3373 -3383.2774 3383.2774
|
|
3030 1.0555807e-08 -2213.3373 -2213.3373 -3383.4254 3383.4254
|
|
3033 1.794923e-08 -2213.3373 -2213.3373 -3383.4045 3383.4045
|
|
Loop time of 0.183207 on 1 procs for 183 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30324955 -2213.33733688 -2213.3373379
|
|
Force two-norm initial, final = 0.664468 0.00838472
|
|
Force max component initial, final = 0.0842257 0.000647751
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 183 183
|
|
|
|
Pair time (%) = 0.161125 (87.9468)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143862 (0.785242)
|
|
Outpt time (%) = 0.00119019 (0.64964)
|
|
Other time (%) = 0.0194535 (10.6183)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3033 0 -2213.3373 -2213.3373 -3383.4045 3383.4045
|
|
3034 4.9238329e-16 -2213.3373 -2213.3373 -3383.4045 3383.4045
|
|
Loop time of 0.00223398 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373379 -2213.3373379 -2213.3373379
|
|
Force two-norm initial, final = 0.00838472 0.00838472
|
|
Force max component initial, final = 0.000647751 0.000647751
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184703 (82.6788)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.715048)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000370979 (16.6062)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.2992 -2213.2992 -3398.9572 3398.9572
|
|
2810 1.62796e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571
|
|
2820 1.7849008e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555
|
|
2830 8.7137701e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483
|
|
2840 4.6795227e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094
|
|
2850 1.8334674e-07 -2213.2994 -2213.2994 -3398.7676 3398.7676
|
|
2860 8.5615245e-07 -2213.2998 -2213.2998 -3398.0532 3398.0532
|
|
2870 2.8781179e-06 -2213.301 -2213.301 -3395.6426 3395.6426
|
|
2880 8.4930817e-06 -2213.3045 -2213.3045 -3386.4579 3386.4579
|
|
2890 1.9477078e-05 -2213.312 -2213.312 -3386.1368 3386.1368
|
|
2900 3.5892277e-05 -2213.3295 -2213.3295 -3380.6322 3380.6322
|
|
2910 2.024221e-06 -2213.3359 -2213.3359 -3375.6113 3375.6113
|
|
2920 1.1027014e-06 -2213.3372 -2213.3372 -3384.0386 3384.0386
|
|
2930 3.4255151e-08 -2213.3372 -2213.3372 -3383.2778 3383.2778
|
|
2940 1.479196e-07 -2213.3373 -2213.3373 -3383.3567 3383.3567
|
|
2950 1.9916225e-07 -2213.3374 -2213.3374 -3383.2902 3383.2902
|
|
2960 3.2596572e-09 -2213.3374 -2213.3374 -3383.4481 3383.4481
|
|
2962 8.5629609e-09 -2213.3374 -2213.3374 -3383.4025 3383.4025
|
|
Loop time of 0.160011 on 1 procs for 162 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29924988 -2213.3373856 -2213.33738681
|
|
Force two-norm initial, final = 0.434148 0.00499658
|
|
Force max component initial, final = 0.0470123 0.000634405
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 162 162
|
|
|
|
Pair time (%) = 0.142797 (89.2421)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00128984 (0.806097)
|
|
Outpt time (%) = 0.00106597 (0.666185)
|
|
Other time (%) = 0.014858 (9.28561)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2962 0 -2213.3374 -2213.3374 -3383.4025 3383.4025
|
|
2963 1.7485244e-16 -2213.3374 -2213.3374 -3383.4025 3383.4025
|
|
Loop time of 0.00215006 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738681 -2213.33738681 -2213.33738681
|
|
Force two-norm initial, final = 0.00499658 0.00499658
|
|
Force max component initial, final = 0.000634405 0.000634405
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184798 (85.9503)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.698603)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000287056 (13.3511)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.2975 -2213.2975 -3388.0032 3388.0032
|
|
2860 6.0158387e-11 -2213.2975 -2213.2975 -3388.0032 3388.0032
|
|
2870 6.5962154e-10 -2213.2975 -2213.2975 -3388.0032 3388.0032
|
|
2880 3.221291e-09 -2213.2975 -2213.2975 -3388.0032 3388.0032
|
|
2890 1.7328017e-08 -2213.2975 -2213.2975 -3388.0029 3388.0029
|
|
2900 6.8357546e-08 -2213.2976 -2213.2976 -3388.0022 3388.0022
|
|
2910 3.2938108e-07 -2213.2977 -2213.2977 -3387.9978 3387.9978
|
|
2920 1.2543303e-06 -2213.2983 -2213.2983 -3387.9785 3387.9785
|
|
2930 6.1176073e-06 -2213.3008 -2213.3008 -3387.8095 3387.8095
|
|
2940 2.036101e-05 -2213.3086 -2213.3086 -3386.8052 3386.8052
|
|
2950 4.459042e-05 -2213.3292 -2213.3292 -3384.4988 3384.4988
|
|
2960 1.4776271e-07 -2213.3371 -2213.3371 -3383.3989 3383.3989
|
|
2970 6.300268e-08 -2213.3372 -2213.3372 -3383.0808 3383.0808
|
|
2980 1.1737782e-07 -2213.3373 -2213.3373 -3383.3264 3383.3264
|
|
2990 1.4209345e-08 -2213.3373 -2213.3373 -3383.4507 3383.4507
|
|
2992 2.8626714e-08 -2213.3374 -2213.3374 -3383.3637 3383.3637
|
|
Loop time of 0.141095 on 1 procs for 142 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29751659 -2213.33734781 -2213.33735012
|
|
Force two-norm initial, final = 0.263914 0.0095007
|
|
Force max component initial, final = 0.028895 0.0018893
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 142 142
|
|
|
|
Pair time (%) = 0.125732 (89.1116)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00114226 (0.80957)
|
|
Outpt time (%) = 0.000941277 (0.667122)
|
|
Other time (%) = 0.0132794 (9.41169)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2992 0 -2213.3374 -2213.3374 -3383.3637 3383.3637
|
|
2993 6.3217506e-16 -2213.3374 -2213.3374 -3383.3637 3383.3637
|
|
Loop time of 0.00215197 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735012 -2213.33735012 -2213.33735012
|
|
Force two-norm initial, final = 0.0095007 0.0095007
|
|
Force max component initial, final = 0.0018893 0.0018893
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185061 (85.996)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.775537)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000284672 (13.2285)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.2605 -2213.2605 -3387.5326 3387.5326
|
|
2910 2.5786487e-10 -2213.2605 -2213.2605 -3387.5327 3387.5327
|
|
2920 2.8273782e-09 -2213.2605 -2213.2605 -3387.5331 3387.5331
|
|
2930 1.380642e-08 -2213.2605 -2213.2605 -3387.5348 3387.5348
|
|
2940 7.4236593e-08 -2213.2606 -2213.2606 -3387.5441 3387.5441
|
|
2950 2.9231768e-07 -2213.2607 -2213.2607 -3387.578 3387.578
|
|
2960 1.3972806e-06 -2213.2614 -2213.2614 -3387.7467 3387.7467
|
|
2970 5.1355943e-06 -2213.2636 -2213.2636 -3388.2863 3388.2863
|
|
2980 2.1163083e-05 -2213.2728 -2213.2728 -3389.9205 3389.9205
|
|
2990 4.9315649e-05 -2213.291 -2213.291 -3388.1711 3388.1711
|
|
3000 7.628635e-05 -2213.3248 -2213.3248 -3384.5945 3384.5945
|
|
3010 7.4679494e-07 -2213.3362 -2213.3362 -3382.9442 3382.9442
|
|
3020 2.9577906e-07 -2213.3368 -2213.3368 -3383.5403 3383.5403
|
|
3030 5.9795123e-07 -2213.3372 -2213.3372 -3383.4003 3383.4003
|
|
3040 7.1633161e-08 -2213.3372 -2213.3372 -3383.1957 3383.1957
|
|
3050 2.8745135e-08 -2213.3373 -2213.3373 -3383.4295 3383.4295
|
|
3059 1.0052915e-07 -2213.3373 -2213.3373 -3383.3704 3383.3704
|
|
Loop time of 0.154929 on 1 procs for 159 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26050682 -2213.33733576 -2213.33734253
|
|
Force two-norm initial, final = 0.5464 0.00890134
|
|
Force max component initial, final = 0.109358 0.000869585
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 159 159
|
|
|
|
Pair time (%) = 0.141114 (91.0827)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00127816 (0.824999)
|
|
Outpt time (%) = 0.000995159 (0.642333)
|
|
Other time (%) = 0.0115421 (7.44992)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3059 0 -2213.3373 -2213.3373 -3383.3704 3383.3704
|
|
3060 5.5492894e-16 -2213.3373 -2213.3373 -3383.3704 3383.3704
|
|
Loop time of 0.00219584 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734253 -2213.33734253 -2213.33734253
|
|
Force two-norm initial, final = 0.00890134 0.00890134
|
|
Force max component initial, final = 0.000869585 0.000869585
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198507 (90.4017)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.33514e-05 (0.608035)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197411 (8.99023)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.2962 -2213.2962 -3380.2048 3380.2048
|
|
2860 5.6594065e-10 -2213.2962 -2213.2962 -3380.2049 3380.2049
|
|
2870 6.204834e-09 -2213.2962 -2213.2962 -3380.206 3380.206
|
|
2880 3.0287971e-08 -2213.2962 -2213.2962 -3380.2107 3380.2107
|
|
2890 1.6255072e-07 -2213.2963 -2213.2963 -3380.2366 3380.2366
|
|
2900 6.3531807e-07 -2213.2966 -2213.2966 -3380.3302 3380.3302
|
|
2910 2.9302533e-06 -2213.298 -2213.298 -3380.7914 3380.7914
|
|
2920 9.3502494e-06 -2213.302 -2213.302 -3382.218 3382.218
|
|
2930 1.8134386e-05 -2213.3092 -2213.3092 -3385.9892 3385.9892
|
|
2940 2.2277211e-05 -2213.3179 -2213.3179 -3385.2033 3385.2033
|
|
2950 2.7885546e-05 -2213.3302 -2213.3302 -3385.3276 3385.3276
|
|
2960 1.6131301e-05 -2213.3355 -2213.3355 -3383.9853 3383.9853
|
|
2970 7.424147e-07 -2213.3362 -2213.3362 -3383.3387 3383.3387
|
|
2980 1.1720262e-06 -2213.3367 -2213.3367 -3383.4605 3383.4605
|
|
2990 3.9493688e-07 -2213.3371 -2213.3371 -3383.4911 3383.4911
|
|
3000 9.7623995e-08 -2213.3371 -2213.3371 -3383.4392 3383.4392
|
|
3010 2.2086447e-07 -2213.3372 -2213.3372 -3383.3904 3383.3904
|
|
3020 7.1453715e-08 -2213.3373 -2213.3373 -3383.4009 3383.4009
|
|
3030 8.6240245e-09 -2213.3373 -2213.3373 -3383.3899 3383.3899
|
|
3040 2.4320353e-08 -2213.3373 -2213.3373 -3383.401 3383.401
|
|
3048 8.1441842e-08 -2213.3373 -2213.3373 -3383.4034 3383.4034
|
|
Loop time of 0.195716 on 1 procs for 198 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29616793 -2213.33733397 -2213.33734077
|
|
Force two-norm initial, final = 0.809472 0.00796232
|
|
Force max component initial, final = 0.101619 0.000566891
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 198 198
|
|
|
|
Pair time (%) = 0.173822 (88.8133)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00157094 (0.802663)
|
|
Outpt time (%) = 0.00125527 (0.641375)
|
|
Other time (%) = 0.019068 (9.74269)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3048 0 -2213.3373 -2213.3373 -3383.4034 3383.4034
|
|
3050 1.7760937e-15 -2213.3373 -2213.3373 -3383.4034 3383.4034
|
|
3060 9.3190644e-14 -2213.3373 -2213.3373 -3383.4034 3383.4034
|
|
3070 8.74032e-13 -2213.3373 -2213.3373 -3383.4034 3383.4034
|
|
3080 4.0399254e-12 -2213.3373 -2213.3373 -3383.4034 3383.4034
|
|
3090 2.1520735e-11 -2213.3373 -2213.3373 -3383.4034 3383.4034
|
|
3100 8.3216613e-11 -2213.3373 -2213.3373 -3383.4034 3383.4034
|
|
3110 4.010701e-10 -2213.3373 -2213.3373 -3383.4035 3383.4035
|
|
3115 7.4506593e-10 -2213.3373 -2213.3373 -3383.4036 3383.4036
|
|
Loop time of 0.0674729 on 1 procs for 67 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734077 -2213.33734118 -2213.33734123
|
|
Force two-norm initial, final = 0.00796232 0.00780619
|
|
Force max component initial, final = 0.000566891 0.000541564
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 67 67
|
|
|
|
Pair time (%) = 0.0595963 (88.3262)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000530243 (0.78586)
|
|
Outpt time (%) = 0.0004704 (0.697168)
|
|
Other time (%) = 0.00687599 (10.1907)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.3079 -2213.3079 -3383.9409 3383.9409
|
|
2910 9.4996209e-11 -2213.3079 -2213.3079 -3383.9409 3383.9409
|
|
2920 1.0415917e-09 -2213.3079 -2213.3079 -3383.9411 3383.9411
|
|
2930 5.0862511e-09 -2213.3079 -2213.3079 -3383.942 3383.942
|
|
2940 2.7348377e-08 -2213.308 -2213.308 -3383.9471 3383.9471
|
|
2950 1.0771025e-07 -2213.308 -2213.308 -3383.9656 3383.9656
|
|
2960 5.1485134e-07 -2213.3083 -2213.3083 -3384.0583 3384.0583
|
|
2970 1.9003805e-06 -2213.3091 -2213.3091 -3384.3635 3384.3635
|
|
2980 7.6022051e-06 -2213.3123 -2213.3123 -3385.4347 3385.4347
|
|
2990 1.5542934e-05 -2213.3188 -2213.3188 -3385.5878 3385.5878
|
|
3000 2.9484101e-05 -2213.3318 -2213.3318 -3383.7931 3383.7931
|
|
3010 2.0857341e-07 -2213.337 -2213.337 -3383.5257 3383.5257
|
|
3020 1.2444496e-07 -2213.3372 -2213.3372 -3383.4076 3383.4076
|
|
3030 2.5545194e-07 -2213.3373 -2213.3373 -3383.4059 3383.4059
|
|
3040 2.1224936e-08 -2213.3373 -2213.3373 -3383.428 3383.428
|
|
3050 4.922348e-08 -2213.3374 -2213.3374 -3383.3686 3383.3686
|
|
3052 5.1489597e-08 -2213.3374 -2213.3374 -3383.3935 3383.3935
|
|
Loop time of 0.152908 on 1 procs for 152 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30793757 -2213.33736581 -2213.33736951
|
|
Force two-norm initial, final = 0.331641 0.00600408
|
|
Force max component initial, final = 0.0440265 0.000563225
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 152 152
|
|
|
|
Pair time (%) = 0.134825 (88.1742)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00121617 (0.795362)
|
|
Outpt time (%) = 0.00100899 (0.659865)
|
|
Other time (%) = 0.0158575 (10.3706)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3052 0 -2213.3374 -2213.3374 -3383.3935 3383.3935
|
|
3053 2.5247576e-16 -2213.3374 -2213.3374 -3383.3935 3383.3935
|
|
Loop time of 0.00207615 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736951 -2213.33736951 -2213.33736951
|
|
Force two-norm initial, final = 0.00600408 0.00600408
|
|
Force max component initial, final = 0.000563225 0.000563225
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184798 (89.0101)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.803859)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000211477 (10.186)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 0 -2213.2979 -2213.2979 -3387.4123 3387.4123
|
|
2960 3.2429168e-10 -2213.2979 -2213.2979 -3387.4123 3387.4123
|
|
2970 3.5555317e-09 -2213.2979 -2213.2979 -3387.4124 3387.4124
|
|
2980 1.7357708e-08 -2213.2979 -2213.2979 -3387.4128 3387.4128
|
|
2990 9.3208018e-08 -2213.298 -2213.298 -3387.4149 3387.4149
|
|
3000 3.6513241e-07 -2213.2982 -2213.2982 -3387.4223 3387.4223
|
|
3010 1.7022192e-06 -2213.299 -2213.299 -3387.4552 3387.4552
|
|
3020 5.683349e-06 -2213.3014 -2213.3014 -3387.509 3387.509
|
|
3030 1.402215e-05 -2213.3072 -2213.3072 -3386.9239 3386.9239
|
|
3040 1.9842839e-05 -2213.3149 -2213.3149 -3385.3351 3385.3351
|
|
3050 3.2686269e-05 -2213.3298 -2213.3298 -3384.9309 3384.9309
|
|
3060 4.0761844e-06 -2213.3358 -2213.3358 -3383.6221 3383.6221
|
|
3070 4.8807797e-07 -2213.3361 -2213.3361 -3383.6491 3383.6491
|
|
3080 1.0819262e-06 -2213.3366 -2213.3366 -3383.5599 3383.5599
|
|
3090 1.2055739e-07 -2213.337 -2213.337 -3383.2923 3383.2923
|
|
3100 3.3613833e-08 -2213.3371 -2213.3371 -3383.4653 3383.4653
|
|
3110 1.5812496e-07 -2213.3371 -2213.3371 -3383.4136 3383.4136
|
|
3120 3.7092307e-07 -2213.3373 -2213.3373 -3383.4037 3383.4037
|
|
3125 7.8565455e-08 -2213.3373 -2213.3373 -3383.4148 3383.4148
|
|
Loop time of 0.171276 on 1 procs for 175 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29793441 -2213.33733108 -2213.33733983
|
|
Force two-norm initial, final = 0.612751 0.00942964
|
|
Force max component initial, final = 0.0619012 0.000649515
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.154675 (90.3077)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0014174 (0.827552)
|
|
Outpt time (%) = 0.00113511 (0.662737)
|
|
Other time (%) = 0.0140481 (8.20202)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3125 0 -2213.3373 -2213.3373 -3383.4148 3383.4148
|
|
3126 6.2275443e-16 -2213.3373 -2213.3373 -3383.4148 3383.4148
|
|
Loop time of 0.00207901 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733983 -2213.33733983 -2213.33733983
|
|
Force two-norm initial, final = 0.00942964 0.00942964
|
|
Force max component initial, final = 0.000649515 0.000649515
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.0367)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.860092)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000210047 (10.1032)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2213.277 -2213.277 -3391.6581 3391.6581
|
|
3010 4.0672859e-10 -2213.277 -2213.277 -3391.6581 3391.6581
|
|
3020 4.4593363e-09 -2213.277 -2213.277 -3391.658 3391.658
|
|
3030 2.1769213e-08 -2213.277 -2213.277 -3391.6576 3391.6576
|
|
3040 1.1687526e-07 -2213.2771 -2213.2771 -3391.655 3391.655
|
|
3050 4.5751471e-07 -2213.2773 -2213.2773 -3391.6453 3391.6453
|
|
3060 2.1253229e-06 -2213.2783 -2213.2783 -3391.5907 3391.5907
|
|
3070 6.996351e-06 -2213.2813 -2213.2813 -3391.3353 3391.3353
|
|
3080 1.575108e-05 -2213.2877 -2213.2877 -3389.4578 3389.4578
|
|
3090 2.4655459e-05 -2213.2975 -2213.2975 -3388.2555 3388.2555
|
|
3100 5.5802104e-05 -2213.3241 -2213.3241 -3384.5886 3384.5886
|
|
3110 6.0846116e-06 -2213.3353 -2213.3353 -3383.1918 3383.1918
|
|
3120 5.6295836e-07 -2213.3355 -2213.3355 -3383.1706 3383.1706
|
|
3130 1.0451297e-06 -2213.336 -2213.336 -3383.3477 3383.3477
|
|
3140 3.2711188e-06 -2213.3368 -2213.3368 -3384.0495 3384.0495
|
|
3150 3.1407877e-08 -2213.3371 -2213.3371 -3383.4737 3383.4737
|
|
3160 1.62497e-07 -2213.3372 -2213.3372 -3383.3605 3383.3605
|
|
3170 3.171707e-08 -2213.3373 -2213.3373 -3383.2134 3383.2134
|
|
3172 9.180213e-08 -2213.3374 -2213.3374 -3383.3516 3383.3516
|
|
Loop time of 0.169297 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27699844 -2213.33734711 -2213.33735699
|
|
Force two-norm initial, final = 0.686228 0.00856208
|
|
Force max component initial, final = 0.0925357 0.000713214
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.151946 (89.7509)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00138927 (0.820608)
|
|
Outpt time (%) = 0.00112462 (0.664289)
|
|
Other time (%) = 0.0148375 (8.76419)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3172 0 -2213.3374 -2213.3374 -3383.3516 3383.3516
|
|
3173 5.1343405e-16 -2213.3374 -2213.3374 -3383.3516 3383.3516
|
|
Loop time of 0.002141 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735699 -2213.33735699 -2213.33735699
|
|
Force two-norm initial, final = 0.00856208 0.00856208
|
|
Force max component initial, final = 0.000713214 0.000713214
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (86.3697)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.712695)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000276566 (12.9176)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 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 39.2004 on 1 procs for 22 steps with 511 atoms
|
|
|
|
TAD stats:
|
|
NEB time (%) = 18.1761 (46.3671)
|
|
Dynamics time (%) = 0 (0)
|
|
Quench time (%) = 0 (0)
|
|
Comm time (%) = 0 (0)
|
|
Output time (%) = 0 (0)
|
|
Other time (%) = 21.0243 (53.6329)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|