forked from lijiext/lammps
7815 lines
342 KiB
Groff
7815 lines
342 KiB
Groff
LAMMPS (18 Feb 2013)
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Processor partition = 1
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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 2.32045 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 2.23561 (96.3438)
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Neigh time (%) = 0.0379391 (1.63499)
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Comm time (%) = 0.00937676 (0.404093)
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Outpt time (%) = 0.00080061 (0.0345024)
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Other time (%) = 0.0367236 (1.58261)
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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 0.05654 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 (%) = 2.28957 (4049.46)
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Neigh time (%) = 0.0392489 (69.418)
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Comm time (%) = 0.00982738 (17.3813)
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Outpt time (%) = 0.000933647 (1.6513)
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Other time (%) = -2.28304 (-4037.91)
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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 -2208.1718 -2208.1718 -3227.0211 3227.0211
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1160 1.1733253e-07 -2208.1719 -2208.1719 -3227.0379 3227.0379
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1170 1.2862776e-06 -2208.1726 -2208.1726 -3227.2138 3227.2138
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1180 6.2760279e-06 -2208.1756 -2208.1756 -3227.9792 3227.9792
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1190 3.3601038e-05 -2208.1922 -2208.1922 -3232.1574 3232.1574
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1200 0.00013019566 -2208.2515 -2208.2515 -3247.1018 3247.1018
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1210 0.00057570453 -2208.5222 -2208.5222 -3316.5011 3316.5011
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1220 0.0016320654 -2209.1721 -2209.1721 -3492.6305 3492.6305
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1230 0.0027148483 -2210.2729 -2210.2729 -3760.8155 3760.8155
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1240 0.0024756439 -2211.5384 -2211.5384 -3542.7558 3542.7558
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1250 0.0041839228 -2212.4358 -2212.4358 -3309.7579 3309.7579
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1260 0.00019350505 -2209.2944 -2209.2944 -3498.3492 3498.3492
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1270 0.0005266455 -2210.565 -2210.565 -3701.4099 3701.4099
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1280 0.0013037694 -2211.6611 -2211.6611 -3514.6377 3514.6377
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1290 0.00014758664 -2212.7112 -2212.7112 -3419.5491 3419.5491
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1300 0.00056144907 -2213.0208 -2213.0208 -3366.2897 3366.2897
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1310 1.2576152e-06 -2213.2324 -2213.2324 -3376.2886 3376.2886
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1320 8.0337785e-05 -2213.2583 -2213.2583 -3398.8974 3398.8974
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1330 7.8785645e-07 -2213.2969 -2213.2969 -3380.1374 3380.1374
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1340 5.5694247e-06 -2213.2975 -2213.2975 -3385.1786 3385.1786
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1350 6.9876434e-05 -2213.2909 -2213.2909 -3384.8581 3384.8581
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Loop time of 0.203291 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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-2208.17179808 -2213.29319585 -2213.29085797
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Force two-norm initial, final = 11.6554 0.335826
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Force max component initial, final = 6.62337 0.0362959
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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 (%) = 0.182448 (89.7474)
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Neigh time (%) = 0.00127506 (0.627211)
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Comm time (%) = 0.00163937 (0.806414)
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Outpt time (%) = 0.00131607 (0.647383)
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Other time (%) = 0.0166121 (8.17157)
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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: 14258 ave 14258 max 14258 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14258
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Ave neighs/atom = 27.9022
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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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1350 0 -2213.2909 -2213.2909 -3384.8586 3384.8586
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1360 9.740913e-11 -2213.2909 -2213.2909 -3384.8586 3384.8586
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1370 1.0680847e-09 -2213.2909 -2213.2909 -3384.8586 3384.8586
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1380 5.2164951e-09 -2213.2909 -2213.2909 -3384.8585 3384.8585
|
|
1390 2.8072894e-08 -2213.2909 -2213.2909 -3384.8579 3384.8579
|
|
1400 1.1094315e-07 -2213.2908 -2213.2908 -3384.8557 3384.8557
|
|
1410 5.3869668e-07 -2213.2907 -2213.2907 -3384.8451 3384.8451
|
|
1420 2.0968729e-06 -2213.2904 -2213.2904 -3384.8124 3384.8124
|
|
1430 9.9189874e-06 -2213.2886 -2213.2886 -3384.7473 3384.7473
|
|
1440 3.162191e-05 -2213.2813 -2213.2813 -3385.2135 3385.2135
|
|
1450 8.1692841e-05 -2213.2346 -2213.2346 -3388.5611 3388.5611
|
|
1460 5.5542794e-09 -2213.2194 -2213.2194 -3390.1489 3390.1489
|
|
1470 3.2030586e-07 -2213.222 -2213.222 -3389.9284 3389.9284
|
|
1480 8.5704734e-07 -2213.2313 -2213.2313 -3389.5386 3389.5386
|
|
1490 2.3162399e-10 -2213.2352 -2213.2352 -3389.2452 3389.2452
|
|
1500 4.2370897e-08 -2213.2356 -2213.2356 -3389.2006 3389.2006
|
|
1510 1.7640748e-07 -2213.2388 -2213.2388 -3388.9272 3388.9272
|
|
Loop time of 0.160341 on 1 procs for 160 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29085797 -2213.23820957 -2213.23875112
|
|
Force two-norm initial, final = 0.335826 0.00809973
|
|
Force max component initial, final = 0.0362959 0.000736646
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 160 160
|
|
|
|
Pair time (%) = 0.140505 (87.6286)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00129938 (0.810386)
|
|
Outpt time (%) = 0.000983715 (0.613514)
|
|
Other time (%) = 0.0175533 (10.9475)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
1550 0 -2212.7878 -2212.7878 -3603.9978 3603.9978
|
|
1560 8.5937597e-10 -2212.7878 -2212.7878 -3603.9976 3603.9976
|
|
1570 9.4221974e-09 -2212.7878 -2212.7878 -3603.9952 3603.9952
|
|
1580 4.5997797e-08 -2212.7878 -2212.7878 -3603.9849 3603.9849
|
|
1590 2.4700006e-07 -2212.7879 -2212.7879 -3603.9283 3603.9283
|
|
1600 9.6740827e-07 -2212.7884 -2212.7884 -3603.7217 3603.7217
|
|
1610 4.5086458e-06 -2212.7905 -2212.7905 -3602.6662 3602.6662
|
|
1620 1.4938245e-05 -2212.797 -2212.797 -3598.91 3598.91
|
|
1630 3.368484e-05 -2212.8116 -2212.8116 -3581.0284 3581.0284
|
|
1640 2.2812554e-05 -2212.819 -2212.819 -3561.2473 3561.2473
|
|
1650 1.6694571e-05 -2212.8229 -2212.8229 -3537.3927 3537.3927
|
|
1660 1.178121e-05 -2212.8229 -2212.8229 -3524.9391 3524.9391
|
|
1670 6.2482459e-07 -2212.8265 -2212.8265 -3531.1619 3531.1619
|
|
1680 1.0890234e-06 -2212.827 -2212.827 -3534.188 3534.188
|
|
1690 3.986313e-08 -2212.8271 -2212.8271 -3540.0966 3540.0966
|
|
1700 3.6991708e-08 -2212.8272 -2212.8272 -3540.5581 3540.5581
|
|
1710 1.0460742e-07 -2212.8273 -2212.8273 -3539.2859 3539.2859
|
|
1716 9.1985495e-09 -2212.8273 -2212.8273 -3538.6767 3538.6767
|
|
Loop time of 0.166743 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.78775693 -2212.82728644 -2212.827288
|
|
Force two-norm initial, final = 0.997487 0.00937149
|
|
Force max component initial, final = 0.231841 0.00102351
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.152166 (91.2576)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013783 (0.8266)
|
|
Outpt time (%) = 0.00105739 (0.634141)
|
|
Other time (%) = 0.0121417 (7.28169)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14248 ave 14248 max 14248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14248
|
|
Ave neighs/atom = 27.8826
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1716 0 -2212.8273 -2212.8273 -3538.6767 3538.6767
|
|
1717 6.1538879e-16 -2212.8273 -2212.8273 -3538.6767 3538.6767
|
|
Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.827288 -2212.827288 -2212.827288
|
|
Force two-norm initial, final = 0.00937371 0.00937371
|
|
Force max component initial, final = 0.00102355 0.00102355
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00194597 (90.0883)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.739514)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198126 (9.17219)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2209.3761 -2209.3761 -3142.2135 3142.2135
|
|
1960 8.0693615e-08 -2209.3762 -2209.3762 -3142.2256 3142.2256
|
|
1970 8.8464021e-07 -2209.3766 -2209.3766 -3142.3526 3142.3526
|
|
1980 4.3168586e-06 -2209.3787 -2209.3787 -3142.9055 3142.9055
|
|
1990 2.3126608e-05 -2209.3902 -2209.3902 -3145.9262 3145.9262
|
|
2000 8.9819028e-05 -2209.4311 -2209.4311 -3156.7676 3156.7676
|
|
2010 0.00040151573 -2209.6209 -2209.6209 -3207.9128 3207.9128
|
|
2020 0.0011726103 -2210.098 -2210.098 -3344.7411 3344.7411
|
|
2030 0.0019560621 -2210.9298 -2210.9298 -3581.0137 3581.0137
|
|
2040 0.00078571943 -2211.5357 -2211.5357 -3446.0011 3446.0011
|
|
2050 6.3506492e-06 -2212.4197 -2212.4197 -3498.58 3498.58
|
|
2060 0.00024646572 -2212.3642 -2212.3642 -3493.4062 3493.4062
|
|
2070 7.9785049e-05 -2212.1449 -2212.1449 -3500.0533 3500.0533
|
|
2080 0.00014139966 -2211.6501 -2211.6501 -3498.8228 3498.8228
|
|
2090 8.8179033e-06 -2211.6034 -2211.6034 -3481.3701 3481.3701
|
|
2100 5.8560005e-07 -2211.4398 -2211.4398 -3463.5113 3463.5113
|
|
2110 5.9613318e-07 -2211.4379 -2211.4379 -3482.3939 3482.3939
|
|
2120 1.3118683e-06 -2211.4286 -2211.4286 -3475.6555 3475.6555
|
|
2130 2.1594801e-06 -2211.3815 -2211.3815 -3472.4272 3472.4272
|
|
2140 1.1837736e-07 -2211.358 -2211.358 -3476.0878 3476.0878
|
|
2150 6.016045e-08 -2211.3398 -2211.3398 -3473.3638 3473.3638
|
|
Loop time of 0.203043 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2209.37612147 -2211.33982433 -2211.33982433
|
|
Force two-norm initial, final = 9.66579 0.127962
|
|
Force max component initial, final = 5.33469 0.0713942
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.183336 (90.2941)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00160146 (0.788728)
|
|
Outpt time (%) = 0.00134349 (0.661677)
|
|
Other time (%) = 0.0167623 (8.25552)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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
|
|
2150 0 -2211.3398 -2211.3398 -3473.3638 3473.3638
|
|
2160 1.4142515e-11 -2211.3398 -2211.3398 -3473.3639 3473.3639
|
|
2170 1.5504963e-10 -2211.3398 -2211.3398 -3473.3647 3473.3647
|
|
2180 7.5673771e-10 -2211.3398 -2211.3398 -3473.3681 3473.3681
|
|
2190 4.0578306e-09 -2211.3398 -2211.3398 -3473.3868 3473.3868
|
|
2200 1.5811818e-08 -2211.3398 -2211.3398 -3473.4548 3473.4548
|
|
2210 7.174816e-08 -2211.3398 -2211.3398 -3473.794 3473.794
|
|
2220 2.1504708e-07 -2211.3396 -2211.3396 -3474.8973 3474.8973
|
|
2230 1.4681933e-07 -2211.3381 -2211.3381 -3477.9351 3477.9351
|
|
2240 1.5319066e-07 -2211.3341 -2211.3341 -3475.7509 3475.7509
|
|
2250 3.8051471e-07 -2211.3205 -2211.3205 -3476.1759 3476.1759
|
|
2260 3.1536309e-09 -2211.3176 -2211.3176 -3476.7038 3476.7038
|
|
2263 7.436273e-09 -2211.3174 -2211.3174 -3476.4686 3476.4686
|
|
Loop time of 0.116555 on 1 procs for 113 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.33982433 -2211.31748495 -2211.31741581
|
|
Force two-norm initial, final = 0.127962 0.00946178
|
|
Force max component initial, final = 0.0713942 0.00261171
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 113 113
|
|
|
|
Pair time (%) = 0.105618 (90.6167)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000988245 (0.847879)
|
|
Outpt time (%) = 0.000732183 (0.628187)
|
|
Other time (%) = 0.00921631 (7.90726)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14240 ave 14240 max 14240 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14240
|
|
Ave neighs/atom = 27.8669
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2212.7804 -2212.7804 -3607.4239 3607.4239
|
|
2360 9.4000454e-10 -2212.7804 -2212.7804 -3607.4237 3607.4237
|
|
2370 1.0306238e-08 -2212.7804 -2212.7804 -3607.4212 3607.4212
|
|
2380 5.031458e-08 -2212.7804 -2212.7804 -3607.4106 3607.4106
|
|
2390 2.7020258e-07 -2212.7805 -2212.7805 -3607.352 3607.352
|
|
2400 1.058764e-06 -2212.781 -2212.781 -3607.1382 3607.1382
|
|
2410 4.9426779e-06 -2212.7834 -2212.7834 -3606.0444 3606.0444
|
|
2420 1.654706e-05 -2212.7905 -2212.7905 -3602.1273 3602.1273
|
|
2430 3.9147993e-05 -2212.8065 -2212.8065 -3582.9604 3582.9604
|
|
2440 2.599912e-05 -2212.8147 -2212.8147 -3562.2477 3562.2477
|
|
2450 1.9911897e-05 -2212.8202 -2212.8202 -3539.4891 3539.4891
|
|
2460 1.0451866e-05 -2212.825 -2212.825 -3537.3626 3537.3626
|
|
2470 1.2480977e-06 -2212.8265 -2212.8265 -3534.4046 3534.4046
|
|
2480 1.3635312e-06 -2212.8269 -2212.8269 -3537.8031 3537.8031
|
|
2490 2.854552e-07 -2212.827 -2212.827 -3538.2063 3538.2063
|
|
2500 4.1826301e-08 -2212.827 -2212.827 -3538.3754 3538.3754
|
|
2510 2.2559061e-07 -2212.8271 -2212.8271 -3539.1749 3539.1749
|
|
2520 3.613106e-07 -2212.8272 -2212.8272 -3540.6302 3540.6302
|
|
2527 2.7240166e-08 -2212.8273 -2212.8273 -3540.3483 3540.3483
|
|
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 =
|
|
-2212.78036278 -2212.82727357 -2212.82727535
|
|
Force two-norm initial, final = 1.04323 0.00967124
|
|
Force max component initial, final = 0.23682 0.00197849
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.163089 (91.4403)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141358 (0.792563)
|
|
Outpt time (%) = 0.00113106 (0.634158)
|
|
Other time (%) = 0.012722 (7.13294)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14248 ave 14248 max 14248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14248
|
|
Ave neighs/atom = 27.8826
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2527 0 -2212.8273 -2212.8273 -3540.3483 3540.3483
|
|
2530 6.5117747e-15 -2212.8273 -2212.8273 -3540.3483 3540.3483
|
|
2540 1.9545235e-13 -2212.8273 -2212.8273 -3540.3483 3540.3483
|
|
2550 1.6784108e-12 -2212.8273 -2212.8273 -3540.3483 3540.3483
|
|
2560 7.7534117e-12 -2212.8273 -2212.8273 -3540.3482 3540.3482
|
|
2570 4.0273262e-11 -2212.8273 -2212.8273 -3540.3478 3540.3478
|
|
2580 1.5728048e-10 -2212.8273 -2212.8273 -3540.3465 3540.3465
|
|
2584 2.9457297e-10 -2212.8273 -2212.8273 -3540.3449 3540.3449
|
|
Loop time of 0.0581429 on 1 procs for 57 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82727535 -2212.82727544 -2212.82727546
|
|
Force two-norm initial, final = 0.010164 0.00999439
|
|
Force max component initial, final = 0.00221896 0.00221473
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 57 57
|
|
|
|
Pair time (%) = 0.0530813 (91.2945)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000464678 (0.7992)
|
|
Outpt time (%) = 0.000439882 (0.756554)
|
|
Other time (%) = 0.00415707 (7.14974)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2208.8483 -2208.8483 -3052.5382 3052.5382
|
|
2810 1.0526723e-07 -2208.8484 -2208.8484 -3052.554 3052.554
|
|
2820 1.1540113e-06 -2208.849 -2208.849 -3052.719 3052.719
|
|
2830 5.6307037e-06 -2208.8517 -2208.8517 -3053.4377 3053.4377
|
|
2840 3.0146991e-05 -2208.8667 -2208.8667 -3057.3621 3057.3621
|
|
2850 0.00011682313 -2208.9199 -2208.9199 -3071.417 3071.417
|
|
2860 0.00051666017 -2209.163 -2209.163 -3137.0904 3137.0904
|
|
2870 0.0014589928 -2209.7452 -2209.7452 -3307.7773 3307.7773
|
|
2880 0.0021638981 -2210.6474 -2210.6474 -3593.9277 3593.9277
|
|
2890 0.00083599037 -2211.2809 -2211.2809 -3429.1378 3429.1378
|
|
2900 0.001071445 -2212.3606 -2212.3606 -3459.5023 3459.5023
|
|
2910 2.2055098e-05 -2212.4862 -2212.4862 -3480.818 3480.818
|
|
2920 0.00015499474 -2212.3629 -2212.3629 -3474.9632 3474.9632
|
|
2930 0.00024444951 -2211.5607 -2211.5607 -3445.2075 3445.2075
|
|
2940 1.2317244e-06 -2211.2116 -2211.2116 -3459.6284 3459.6284
|
|
2950 1.0919294e-05 -2211.2288 -2211.2288 -3486.2261 3486.2261
|
|
2960 1.6502675e-06 -2211.2494 -2211.2494 -3474.589 3474.589
|
|
2970 1.6690579e-07 -2211.2514 -2211.2514 -3477.3058 3477.3058
|
|
2980 4.4074837e-07 -2211.2592 -2211.2592 -3475.0467 3475.0467
|
|
2990 1.5269423e-06 -2211.284 -2211.284 -3473.9852 3473.9852
|
|
3000 8.0527694e-09 -2211.2972 -2211.2972 -3477.6674 3477.6674
|
|
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 =
|
|
-2208.84830981 -2211.29722847 -2211.29722847
|
|
Force two-norm initial, final = 11.0399 0.0851206
|
|
Force max component initial, final = 6.46908 0.0426169
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.179863 (89.3585)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162697 (0.808299)
|
|
Outpt time (%) = 0.00133133 (0.661422)
|
|
Other time (%) = 0.0184612 (9.17178)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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
|
|
3000 0 -2211.2972 -2211.2972 -3477.6674 3477.6674
|
|
3010 6.2579993e-12 -2211.2972 -2211.2972 -3477.6674 3477.6674
|
|
3020 6.860886e-11 -2211.2972 -2211.2972 -3477.6668 3477.6668
|
|
3030 3.348551e-10 -2211.2972 -2211.2972 -3477.6645 3477.6645
|
|
3040 1.79564e-09 -2211.2972 -2211.2972 -3477.6519 3477.6519
|
|
3050 6.9975603e-09 -2211.2972 -2211.2972 -3477.6058 3477.6058
|
|
3060 3.1771832e-08 -2211.2972 -2211.2972 -3477.3753 3477.3753
|
|
3070 9.5376116e-08 -2211.2969 -2211.2969 -3476.6213 3476.6213
|
|
3080 9.2928516e-08 -2211.2953 -2211.2953 -3474.4887 3474.4887
|
|
3090 1.4617599e-07 -2211.2912 -2211.2912 -3476.0725 3476.0725
|
|
3100 2.7727432e-07 -2211.2813 -2211.2813 -3476.6436 3476.6436
|
|
3105 3.4708892e-08 -2211.2815 -2211.2815 -3475.5206 3475.5206
|
|
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 =
|
|
-2211.29722847 -2211.28141339 -2211.28152071
|
|
Force two-norm initial, final = 0.0851206 0.00924307
|
|
Force max component initial, final = 0.0426169 0.00347619
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 105 105
|
|
|
|
Pair time (%) = 0.0956087 (90.0855)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000867367 (0.81726)
|
|
Outpt time (%) = 0.000653505 (0.615753)
|
|
Other time (%) = 0.00900149 (8.48149)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14240 ave 14240 max 14240 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14240
|
|
Ave neighs/atom = 27.8669
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 0 -2213.2863 -2213.2863 -3390.9484 3390.9484
|
|
1610 1.0802774e-10 -2213.2863 -2213.2863 -3390.9484 3390.9484
|
|
1620 1.1844524e-09 -2213.2863 -2213.2863 -3390.948 3390.948
|
|
1630 5.7831676e-09 -2213.2863 -2213.2863 -3390.9462 3390.9462
|
|
1640 3.1078516e-08 -2213.2863 -2213.2863 -3390.9364 3390.9364
|
|
1650 1.2208808e-07 -2213.2863 -2213.2863 -3390.9009 3390.9009
|
|
1660 5.7742399e-07 -2213.2866 -2213.2866 -3390.7223 3390.7223
|
|
1670 2.0298286e-06 -2213.2875 -2213.2875 -3390.1249 3390.1249
|
|
1680 6.8071172e-06 -2213.2906 -2213.2906 -3387.8788 3387.8788
|
|
1690 1.1261376e-05 -2213.2959 -2213.2959 -3387.3281 3387.3281
|
|
1700 4.6856155e-05 -2213.3154 -2213.3154 -3385.2442 3385.2442
|
|
1710 9.4116868e-07 -2213.3347 -2213.3347 -3383.6652 3383.6652
|
|
1720 4.4255215e-07 -2213.3354 -2213.3354 -3383.3107 3383.3107
|
|
1730 1.6727692e-06 -2213.3364 -2213.3364 -3383.0534 3383.0534
|
|
1740 7.8758207e-08 -2213.337 -2213.337 -3383.4068 3383.4068
|
|
1750 2.4727639e-08 -2213.337 -2213.337 -3383.3204 3383.3204
|
|
1760 1.7823084e-07 -2213.3371 -2213.3371 -3383.2652 3383.2652
|
|
1770 3.6028417e-09 -2213.3373 -2213.3373 -3383.2802 3383.2802
|
|
1772 1.1996531e-08 -2213.3373 -2213.3373 -3383.3726 3383.3726
|
|
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 =
|
|
-2213.28625932 -2213.33727477 -2213.33727692
|
|
Force two-norm initial, final = 0.353657 0.00966774
|
|
Force max component initial, final = 0.0444147 0.000878499
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.154494 (91.0218)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00152445 (0.898145)
|
|
Outpt time (%) = 0.00113177 (0.666796)
|
|
Other time (%) = 0.0125828 (7.41328)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3373 -2213.3373 -3383.3726 3383.3726
|
|
1780 8.6804618e-14 -2213.3373 -2213.3373 -3383.3726 3383.3726
|
|
1790 1.0956051e-12 -2213.3373 -2213.3373 -3383.3726 3383.3726
|
|
1800 6.0870408e-12 -2213.3373 -2213.3373 -3383.3726 3383.3726
|
|
1810 3.1462249e-11 -2213.3373 -2213.3373 -3383.3728 3383.3728
|
|
1820 1.3333439e-10 -2213.3373 -2213.3373 -3383.3734 3383.3734
|
|
1830 6.099352e-10 -2213.3373 -2213.3373 -3383.3761 3383.3761
|
|
1840 2.4806328e-09 -2213.3373 -2213.3373 -3383.3861 3383.3861
|
|
1850 1.1116394e-08 -2213.3373 -2213.3373 -3383.4177 3383.4177
|
|
1860 4.1573962e-08 -2213.3373 -2213.3373 -3383.4205 3383.4205
|
|
1870 1.8625256e-07 -2213.3372 -2213.3372 -3383.4593 3383.4593
|
|
1880 2.2607602e-08 -2213.337 -2213.337 -3383.6172 3383.6172
|
|
1890 2.3074993e-08 -2213.337 -2213.337 -3383.4198 3383.4198
|
|
1900 1.289123e-07 -2213.337 -2213.337 -3383.454 3383.454
|
|
1910 4.5748033e-07 -2213.3367 -2213.3367 -3383.4698 3383.4698
|
|
1920 3.7205062e-08 -2213.3366 -2213.3366 -3383.3878 3383.3878
|
|
1930 3.8853705e-07 -2213.3365 -2213.3365 -3383.4125 3383.4125
|
|
1940 1.9762349e-06 -2213.3354 -2213.3354 -3383.41 3383.41
|
|
1950 8.9280957e-08 -2213.334 -2213.334 -3383.2822 3383.2822
|
|
1960 9.879092e-07 -2213.3342 -2213.3342 -3384.1504 3384.1504
|
|
1970 2.5612794e-07 -2213.3337 -2213.3337 -3383.5982 3383.5982
|
|
1972 6.0480979e-07 -2213.3338 -2213.3338 -3383.7063 3383.7063
|
|
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 =
|
|
-2213.33727692 -2213.33375964 -2213.33376945
|
|
Force two-norm initial, final = 0.013397 0.0794832
|
|
Force max component initial, final = 0.00108968 0.0061053
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.177464 (90.2819)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00160575 (0.8169)
|
|
Outpt time (%) = 0.00138855 (0.706403)
|
|
Other time (%) = 0.0161083 (8.19484)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2212.7686 -2212.7686 -3602.6038 3602.6038
|
|
1660 8.7893572e-10 -2212.7686 -2212.7686 -3602.6036 3602.6036
|
|
1670 9.636669e-09 -2212.7686 -2212.7686 -3602.6013 3602.6013
|
|
1680 4.7045423e-08 -2212.7686 -2212.7686 -3602.5912 3602.5912
|
|
1690 2.5263936e-07 -2212.7687 -2212.7687 -3602.5355 3602.5355
|
|
1700 9.8977617e-07 -2212.7692 -2212.7692 -3602.3322 3602.3322
|
|
1710 4.6179887e-06 -2212.7714 -2212.7714 -3601.2931 3601.2931
|
|
1720 1.5399697e-05 -2212.7781 -2212.7781 -3597.5833 3597.5833
|
|
1730 3.6104985e-05 -2212.7933 -2212.7933 -3579.7199 3579.7199
|
|
1740 2.9861401e-05 -2212.8036 -2212.8036 -3559.9 3559.9
|
|
1750 3.8769575e-05 -2212.8185 -2212.8185 -3534.3793 3534.3793
|
|
1760 1.1851774e-05 -2212.8227 -2212.8227 -3524.4561 3524.4561
|
|
1770 7.1136162e-07 -2212.8264 -2212.8264 -3529.6454 3529.6454
|
|
1780 1.3451539e-06 -2212.8269 -2212.8269 -3533.1959 3533.1959
|
|
1790 2.3958683e-07 -2212.8272 -2212.8272 -3537.7174 3537.7174
|
|
1800 3.3161034e-08 -2212.8272 -2212.8272 -3538.0995 3538.0995
|
|
1810 8.4450515e-08 -2212.8273 -2212.8273 -3538.3761 3538.3761
|
|
1820 1.5827837e-08 -2212.8273 -2212.8273 -3538.3645 3538.3645
|
|
1821 1.9143207e-08 -2212.8273 -2212.8273 -3538.376 3538.376
|
|
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 =
|
|
-2212.76856497 -2212.82727661 -2212.82727816
|
|
Force two-norm initial, final = 1.00877 0.00819935
|
|
Force max component initial, final = 0.258592 0.000878457
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.155079 (91.3542)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137353 (0.80912)
|
|
Outpt time (%) = 0.00111413 (0.656313)
|
|
Other time (%) = 0.0121891 (7.1804)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1821 0 -2212.8273 -2212.8273 -3538.376 3538.376
|
|
1822 4.6826184e-16 -2212.8273 -2212.8273 -3538.376 3538.376
|
|
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 =
|
|
-2212.82727816 -2212.82727816 -2212.82727816
|
|
Force two-norm initial, final = 0.00817676 0.00817676
|
|
Force max component initial, final = 0.000881382 0.000881382
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192213 (89.2703)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.786181)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.0002141 (9.94353)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2212.7595 -2212.7595 -3600.4028 3600.4028
|
|
1710 8.7015674e-10 -2212.7595 -2212.7595 -3600.4025 3600.4025
|
|
1720 9.540429e-09 -2212.7595 -2212.7595 -3600.4002 3600.4002
|
|
1730 4.6575687e-08 -2212.7595 -2212.7595 -3600.39 3600.39
|
|
1740 2.5012358e-07 -2212.7597 -2212.7597 -3600.3342 3600.3342
|
|
1750 9.7994321e-07 -2212.7601 -2212.7601 -3600.1303 3600.1303
|
|
1760 4.574271e-06 -2212.7623 -2212.7623 -3599.0894 3599.0894
|
|
1770 1.5255516e-05 -2212.769 -2212.769 -3595.394 3595.394
|
|
1780 3.6883641e-05 -2212.7851 -2212.7851 -3577.9685 3577.9685
|
|
1790 3.8159243e-05 -2212.7988 -2212.7988 -3558.3802 3558.3802
|
|
1800 5.1200792e-05 -2212.8186 -2212.8186 -3534.6019 3534.6019
|
|
1810 9.4830182e-06 -2212.8241 -2212.8241 -3529.0538 3529.0538
|
|
1820 1.0897834e-06 -2212.8255 -2212.8255 -3530.9746 3530.9746
|
|
1830 2.0851265e-06 -2212.8264 -2212.8264 -3533.3813 3533.3813
|
|
1840 3.3631323e-07 -2212.827 -2212.827 -3537.7112 3537.7112
|
|
1850 4.6638693e-08 -2212.8272 -2212.8272 -3538.5443 3538.5443
|
|
1860 1.3928263e-07 -2212.8272 -2212.8272 -3538.5303 3538.5303
|
|
1870 2.3270634e-07 -2212.8273 -2212.8273 -3538.2868 3538.2868
|
|
1874 2.269463e-08 -2212.8273 -2212.8273 -3538.3821 3538.3821
|
|
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 =
|
|
-2212.75951715 -2212.82728046 -2212.82728326
|
|
Force two-norm initial, final = 1.00372 0.00636652
|
|
Force max component initial, final = 0.243856 0.000631606
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.158558 (91.4526)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013845 (0.798547)
|
|
Outpt time (%) = 0.00111461 (0.64288)
|
|
Other time (%) = 0.01232 (7.10592)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1874 0 -2212.8273 -2212.8273 -3538.3821 3538.3821
|
|
1875 2.829222e-16 -2212.8273 -2212.8273 -3538.3821 3538.3821
|
|
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 =
|
|
-2212.82728326 -2212.82728326 -2212.82728326
|
|
Force two-norm initial, final = 0.0063558 0.0063558
|
|
Force max component initial, final = 0.000631226 0.000631226
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192404 (89.9565)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.746851)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198841 (9.29662)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2212.7682 -2212.7682 -3599.2807 3599.2807
|
|
1660 9.268466e-10 -2212.7682 -2212.7682 -3599.2805 3599.2805
|
|
1670 1.0161993e-08 -2212.7682 -2212.7682 -3599.2783 3599.2783
|
|
1680 4.9610717e-08 -2212.7682 -2212.7682 -3599.2685 3599.2685
|
|
1690 2.664343e-07 -2212.7684 -2212.7684 -3599.2149 3599.2149
|
|
1700 1.0441327e-06 -2212.7689 -2212.7689 -3599.019 3599.019
|
|
1710 4.8784226e-06 -2212.7712 -2212.7712 -3598.0171 3598.0171
|
|
1720 1.6377278e-05 -2212.7783 -2212.7783 -3594.4355 3594.4355
|
|
1730 4.0569306e-05 -2212.795 -2212.795 -3576.9883 3576.9883
|
|
1740 3.2216852e-05 -2212.8058 -2212.8058 -3557.8087 3557.8087
|
|
1750 3.4142643e-05 -2212.8187 -2212.8187 -3535.0805 3535.0805
|
|
1760 9.7225873e-06 -2212.8248 -2212.8248 -3534.8424 3534.8424
|
|
1770 1.3829235e-06 -2212.8257 -2212.8257 -3532.4685 3532.4685
|
|
1780 1.6660152e-06 -2212.8263 -2212.8263 -3536.2211 3536.2211
|
|
1790 2.3469332e-07 -2212.8269 -2212.8269 -3539.3831 3539.3831
|
|
1800 5.409558e-08 -2212.827 -2212.827 -3539.2313 3539.2313
|
|
1810 2.0818443e-07 -2212.8271 -2212.8271 -3539.2075 3539.2075
|
|
1820 3.9870602e-07 -2212.8272 -2212.8272 -3538.7326 3538.7326
|
|
1830 5.808441e-09 -2212.8273 -2212.8273 -3538.7284 3538.7284
|
|
1832 9.2827974e-09 -2212.8273 -2212.8273 -3538.7293 3538.7293
|
|
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 =
|
|
-2212.76821418 -2212.82725412 -2212.82725501
|
|
Force two-norm initial, final = 1.0359 0.00869468
|
|
Force max component initial, final = 0.212886 0.000758994
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 182 182
|
|
|
|
Pair time (%) = 0.165241 (91.3949)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00146151 (0.808359)
|
|
Outpt time (%) = 0.00118852 (0.657369)
|
|
Other time (%) = 0.012908 (7.13941)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14248 ave 14248 max 14248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14248
|
|
Ave neighs/atom = 27.8826
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1832 0 -2212.8273 -2212.8273 -3538.7293 3538.7293
|
|
1833 5.384049e-16 -2212.8273 -2212.8273 -3538.7293 3538.7293
|
|
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 =
|
|
-2212.82725501 -2212.82725501 -2212.82725501
|
|
Force two-norm initial, final = 0.00876782 0.00876782
|
|
Force max component initial, final = 0.000851202 0.000851202
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191808 (89.588)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.846325)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000204802 (9.5657)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2212.7706 -2212.7706 -3600.945 3600.945
|
|
1710 9.6223116e-10 -2212.7706 -2212.7706 -3600.9448 3600.9448
|
|
1720 1.0549943e-08 -2212.7706 -2212.7706 -3600.9425 3600.9425
|
|
1730 5.1504273e-08 -2212.7707 -2212.7707 -3600.9326 3600.9326
|
|
1740 2.7659629e-07 -2212.7708 -2212.7708 -3600.878 3600.878
|
|
1750 1.0837588e-06 -2212.7713 -2212.7713 -3600.6789 3600.6789
|
|
1760 5.0608001e-06 -2212.7737 -2212.7737 -3599.661 3599.661
|
|
1770 1.6923524e-05 -2212.7811 -2212.7811 -3596.0336 3596.0336
|
|
1780 4.1687166e-05 -2212.7987 -2212.7987 -3578.6059 3578.6059
|
|
1790 3.498365e-05 -2212.8105 -2212.8105 -3559.4096 3559.4096
|
|
1800 2.9547732e-05 -2212.8205 -2212.8205 -3536.032 3536.032
|
|
1810 7.0445297e-06 -2212.8246 -2212.8246 -3534.1361 3534.1361
|
|
1820 1.4793092e-06 -2212.8254 -2212.8254 -3536.9234 3536.9234
|
|
1830 2.3176094e-06 -2212.8263 -2212.8263 -3538.2009 3538.2009
|
|
1840 7.8037763e-07 -2212.8269 -2212.8269 -3541.9674 3541.9674
|
|
1850 6.5791673e-08 -2212.827 -2212.827 -3541.4509 3541.4509
|
|
1860 2.9677171e-07 -2212.8271 -2212.8271 -3540.0795 3540.0795
|
|
1870 5.1967199e-07 -2212.8273 -2212.8273 -3538.2186 3538.2186
|
|
1880 1.9779332e-08 -2212.8273 -2212.8273 -3538.4209 3538.4209
|
|
1881 2.3711328e-08 -2212.8273 -2212.8273 -3538.4474 3538.4474
|
|
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 =
|
|
-2212.77062683 -2212.82728974 -2212.82729154
|
|
Force two-norm initial, final = 1.05549 0.00576726
|
|
Force max component initial, final = 0.270855 0.000718279
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.164816 (91.5652)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00146151 (0.811953)
|
|
Outpt time (%) = 0.00119638 (0.664662)
|
|
Other time (%) = 0.0125246 (6.95816)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1881 0 -2212.8273 -2212.8273 -3538.4474 3538.4474
|
|
1882 2.3601867e-16 -2212.8273 -2212.8273 -3538.4474 3538.4474
|
|
Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82729154 -2212.82729154 -2212.82729154
|
|
Force two-norm initial, final = 0.00580511 0.00580511
|
|
Force max component initial, final = 0.000718187 0.000718187
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192213 (90.0681)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.759692)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000195742 (9.17216)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2212.7706 -2212.7706 -3600.9604 3600.9604
|
|
1760 9.5814417e-10 -2212.7706 -2212.7706 -3600.9602 3600.9602
|
|
1770 1.0505133e-08 -2212.7706 -2212.7706 -3600.9579 3600.9579
|
|
1780 5.1285519e-08 -2212.7706 -2212.7706 -3600.948 3600.948
|
|
1790 2.754216e-07 -2212.7708 -2212.7708 -3600.8934 3600.8934
|
|
1800 1.0791585e-06 -2212.7713 -2212.7713 -3600.6941 3600.6941
|
|
1810 5.0393454e-06 -2212.7737 -2212.7737 -3599.6754 3599.6754
|
|
1820 1.6851779e-05 -2212.781 -2212.781 -3596.0458 3596.0458
|
|
1830 4.1480935e-05 -2212.7986 -2212.7986 -3578.6184 3578.6184
|
|
1840 3.5128842e-05 -2212.8104 -2212.8104 -3559.4279 3559.4279
|
|
1850 2.9742858e-05 -2212.8205 -2212.8205 -3536.0368 3536.0368
|
|
1860 1.0204024e-05 -2212.8222 -2212.8222 -3529.728 3529.728
|
|
1870 2.6810371e-06 -2212.8258 -2212.8258 -3533.1858 3533.1858
|
|
1880 2.2305278e-06 -2212.8266 -2212.8266 -3534.3792 3534.3792
|
|
1890 2.4498664e-07 -2212.8271 -2212.8271 -3537.7385 3537.7385
|
|
1900 3.8943798e-08 -2212.8272 -2212.8272 -3538.3822 3538.3822
|
|
1910 1.087021e-07 -2212.8273 -2212.8273 -3538.6225 3538.6225
|
|
1920 1.3894718e-08 -2212.8273 -2212.8273 -3538.6645 3538.6645
|
|
1922 2.2626357e-08 -2212.8273 -2212.8273 -3538.6747 3538.6747
|
|
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 =
|
|
-2212.77061246 -2212.82727708 -2212.82727882
|
|
Force two-norm initial, final = 1.05325 0.00808727
|
|
Force max component initial, final = 0.270605 0.000828594
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.160968 (91.3409)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140142 (0.795233)
|
|
Outpt time (%) = 0.00120258 (0.682402)
|
|
Other time (%) = 0.0126557 (7.18145)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1922 0 -2212.8273 -2212.8273 -3538.6747 3538.6747
|
|
1923 4.8847728e-16 -2212.8273 -2212.8273 -3538.6747 3538.6747
|
|
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 =
|
|
-2212.82727882 -2212.82727882 -2212.82727882
|
|
Force two-norm initial, final = 0.0083514 0.0083514
|
|
Force max component initial, final = 0.00132471 0.00132471
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198698 (90.1558)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.38283e-05 (0.627434)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000203133 (9.21679)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2212.7707 -2212.7707 -3600.9416 3600.9416
|
|
1810 9.5571092e-10 -2212.7707 -2212.7707 -3600.9414 3600.9414
|
|
1820 1.0478455e-08 -2212.7707 -2212.7707 -3600.9391 3600.9391
|
|
1830 5.1155296e-08 -2212.7707 -2212.7707 -3600.9292 3600.9292
|
|
1840 2.7472257e-07 -2212.7708 -2212.7708 -3600.8746 3600.8746
|
|
1850 1.0764276e-06 -2212.7713 -2212.7713 -3600.6752 3600.6752
|
|
1860 5.026701e-06 -2212.7738 -2212.7738 -3599.6563 3599.6563
|
|
1870 1.6811378e-05 -2212.7811 -2212.7811 -3596.0256 3596.0256
|
|
1880 4.1356085e-05 -2212.7986 -2212.7986 -3578.5929 3578.5929
|
|
1890 3.518526e-05 -2212.8104 -2212.8104 -3559.406 3559.406
|
|
1900 2.976366e-05 -2212.8205 -2212.8205 -3536.0033 3536.0033
|
|
1910 7.056684e-06 -2212.8246 -2212.8246 -3534.1124 3534.1124
|
|
1920 1.4946329e-06 -2212.8254 -2212.8254 -3536.9156 3536.9156
|
|
1930 2.3349642e-06 -2212.8263 -2212.8263 -3538.19 3538.19
|
|
1940 7.9039489e-07 -2212.8269 -2212.8269 -3541.9617 3541.9617
|
|
1950 6.6535629e-08 -2212.827 -2212.827 -3541.4448 3541.4448
|
|
1960 2.9649382e-07 -2212.8271 -2212.8271 -3540.0757 3540.0757
|
|
1970 5.1705282e-07 -2212.8273 -2212.8273 -3538.1792 3538.1792
|
|
1980 2.0184438e-08 -2212.8273 -2212.8273 -3538.4317 3538.4317
|
|
1981 2.4190712e-08 -2212.8273 -2212.8273 -3538.4559 3538.4559
|
|
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 =
|
|
-2212.77067863 -2212.82728967 -2212.82729148
|
|
Force two-norm initial, final = 1.05191 0.00572582
|
|
Force max component initial, final = 0.270509 0.000710928
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.170076 (91.3299)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00153089 (0.822075)
|
|
Outpt time (%) = 0.00118828 (0.638097)
|
|
Other time (%) = 0.0134265 (7.20996)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1981 0 -2212.8273 -2212.8273 -3538.4559 3538.4559
|
|
1982 2.3316598e-16 -2212.8273 -2212.8273 -3538.4559 3538.4559
|
|
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 =
|
|
-2212.82729148 -2212.82729148 -2212.82729148
|
|
Force two-norm initial, final = 0.00576992 0.00576992
|
|
Force max component initial, final = 0.000710828 0.000710828
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192308 (89.9119)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.746851)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000199795 (9.34121)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2212.7712 -2212.7712 -3600.7788 3600.7788
|
|
1860 9.6004416e-10 -2212.7712 -2212.7712 -3600.7786 3600.7786
|
|
1870 1.0525966e-08 -2212.7712 -2212.7712 -3600.7764 3600.7764
|
|
1880 5.1387302e-08 -2212.7712 -2212.7712 -3600.7664 3600.7664
|
|
1890 2.7596958e-07 -2212.7714 -2212.7714 -3600.712 3600.712
|
|
1900 1.0813419e-06 -2212.7719 -2212.7719 -3600.5131 3600.5131
|
|
1910 5.0500383e-06 -2212.7743 -2212.7743 -3599.4963 3599.4963
|
|
1920 1.6898172e-05 -2212.7816 -2212.7816 -3595.8701 3595.8701
|
|
1930 4.1564294e-05 -2212.7992 -2212.7992 -3578.4118 3578.4118
|
|
1940 3.472143e-05 -2212.8109 -2212.8109 -3559.2126 3559.2126
|
|
1950 2.8964331e-05 -2212.8206 -2212.8206 -3535.7979 3535.7979
|
|
1960 7.0904798e-06 -2212.8246 -2212.8246 -3534.0695 3534.0695
|
|
1970 1.5038271e-06 -2212.8255 -2212.8255 -3536.8473 3536.8473
|
|
1980 2.2908421e-06 -2212.8263 -2212.8263 -3538.1442 3538.1442
|
|
1990 8.0326403e-07 -2212.8269 -2212.8269 -3541.9252 3541.9252
|
|
2000 6.8185446e-08 -2212.827 -2212.827 -3541.4147 3541.4147
|
|
2010 2.899748e-07 -2212.8271 -2212.8271 -3540.0514 3540.0514
|
|
2020 5.0998536e-07 -2212.8272 -2212.8272 -3538.0818 3538.0818
|
|
2030 2.2838113e-08 -2212.8273 -2212.8273 -3538.4589 3538.4589
|
|
2031 2.7299721e-08 -2212.8273 -2212.8273 -3538.4762 3538.4762
|
|
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 =
|
|
-2212.77119901 -2212.8272894 -2212.82729137
|
|
Force two-norm initial, final = 1.05429 0.00563712
|
|
Force max component initial, final = 0.271423 0.000667941
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.164623 (91.364)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00144482 (0.801856)
|
|
Outpt time (%) = 0.00119781 (0.664773)
|
|
Other time (%) = 0.012918 (7.16933)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2031 0 -2212.8273 -2212.8273 -3538.4762 3538.4762
|
|
2032 2.2685488e-16 -2212.8273 -2212.8273 -3538.4762 3538.4762
|
|
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 =
|
|
-2212.82729137 -2212.82729137 -2212.82729137
|
|
Force two-norm initial, final = 0.00569129 0.00569129
|
|
Force max component initial, final = 0.000667831 0.000667831
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191998 (89.8071)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.747184)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000201941 (9.44575)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2212.7717 -2212.7717 -3600.5952 3600.5952
|
|
1910 9.478401e-10 -2212.7717 -2212.7717 -3600.595 3600.595
|
|
1920 1.0392157e-08 -2212.7717 -2212.7717 -3600.5927 3600.5927
|
|
1930 5.0733975e-08 -2212.7717 -2212.7717 -3600.5827 3600.5827
|
|
1940 2.7245872e-07 -2212.7719 -2212.7719 -3600.5278 3600.5278
|
|
1950 1.0675529e-06 -2212.7724 -2212.7724 -3600.3274 3600.3274
|
|
1960 4.9848255e-06 -2212.7747 -2212.7747 -3599.3031 3599.3031
|
|
1970 1.6667175e-05 -2212.782 -2212.782 -3595.6512 3595.6512
|
|
1980 4.0669937e-05 -2212.7993 -2212.7993 -3578.1166 3578.1166
|
|
1990 3.5205111e-05 -2212.8111 -2212.8111 -3558.9549 3558.9549
|
|
2000 2.9282287e-05 -2212.8209 -2212.8209 -3535.4486 3535.4486
|
|
2010 7.0855024e-06 -2212.8246 -2212.8246 -3533.803 3533.803
|
|
2020 1.5192634e-06 -2212.8255 -2212.8255 -3536.6159 3536.6159
|
|
2030 2.3187283e-06 -2212.8264 -2212.8264 -3537.9453 3537.9453
|
|
2040 2.2113308e-07 -2212.8269 -2212.8269 -3541.0849 3541.0849
|
|
2050 2.9852832e-07 -2212.827 -2212.827 -3540.7432 3540.7432
|
|
2060 1.4152327e-07 -2212.8272 -2212.8272 -3539.8144 3539.8144
|
|
2070 3.5216349e-08 -2212.8272 -2212.8272 -3539.6709 3539.6709
|
|
2080 1.1674964e-07 -2212.8272 -2212.8272 -3539.607 3539.607
|
|
2087 4.1557362e-08 -2212.8273 -2212.8273 -3539.3305 3539.3305
|
|
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 =
|
|
-2212.77170218 -2212.82725451 -2212.82725718
|
|
Force two-norm initial, final = 1.04757 0.00710606
|
|
Force max component initial, final = 0.271511 0.000585812
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 187 187
|
|
|
|
Pair time (%) = 0.16998 (91.5367)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00150466 (0.810282)
|
|
Outpt time (%) = 0.00119543 (0.643757)
|
|
Other time (%) = 0.013016 (7.0093)
|
|
|
|
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: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2087 0 -2212.8273 -2212.8273 -3539.3305 3539.3305
|
|
2088 3.71263e-16 -2212.8273 -2212.8273 -3539.3305 3539.3305
|
|
Loop time of 0.00214219 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82725718 -2212.82725718 -2212.82725718
|
|
Force two-norm initial, final = 0.00728078 0.00728078
|
|
Force max component initial, final = 0.000741364 0.000741364
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192499 (89.8609)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.40667e-05 (0.65665)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000203133 (9.48247)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.3089 -2213.3089 -3383.7152 3383.7152
|
|
1710 1.2706107e-10 -2213.3089 -2213.3089 -3383.7152 3383.7152
|
|
1720 1.3931188e-09 -2213.3089 -2213.3089 -3383.7154 3383.7154
|
|
1730 6.8015677e-09 -2213.3089 -2213.3089 -3383.7165 3383.7165
|
|
1740 3.6537919e-08 -2213.3089 -2213.3089 -3383.722 3383.722
|
|
1750 1.4335741e-07 -2213.309 -2213.309 -3383.7421 3383.7421
|
|
1760 6.7346641e-07 -2213.3093 -2213.3093 -3383.8412 3383.8412
|
|
1770 2.3197646e-06 -2213.3103 -2213.3103 -3384.149 3384.149
|
|
1780 7.069277e-06 -2213.3133 -2213.3133 -3384.9252 3384.9252
|
|
1790 1.2648725e-05 -2213.3184 -2213.3184 -3384.2334 3384.2334
|
|
1800 2.7057569e-05 -2213.3306 -2213.3306 -3383.7139 3383.7139
|
|
1810 1.1923999e-06 -2213.3352 -2213.3352 -3383.8118 3383.8118
|
|
1820 4.1259263e-07 -2213.3355 -2213.3355 -3383.8868 3383.8868
|
|
1830 1.2556148e-06 -2213.3361 -2213.3361 -3383.6101 3383.6101
|
|
1840 3.8549982e-08 -2213.3369 -2213.3369 -3383.2553 3383.2553
|
|
1850 3.8227485e-08 -2213.337 -2213.337 -3383.3721 3383.3721
|
|
1860 2.6570168e-07 -2213.3372 -2213.3372 -3383.3739 3383.3739
|
|
1870 4.5683563e-09 -2213.3373 -2213.3373 -3383.3274 3383.3274
|
|
1880 4.2561936e-09 -2213.3374 -2213.3374 -3383.4072 3383.4072
|
|
1882 6.2661024e-09 -2213.3374 -2213.3374 -3383.4038 3383.4038
|
|
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 =
|
|
-2213.30891385 -2213.33735954 -2213.33736001
|
|
Force two-norm initial, final = 0.38355 0.00653489
|
|
Force max component initial, final = 0.0324658 0.000508704
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 182 182
|
|
|
|
Pair time (%) = 0.161676 (90.4712)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00151253 (0.846387)
|
|
Outpt time (%) = 0.00117302 (0.656403)
|
|
Other time (%) = 0.0143428 (8.026)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4038 3383.4038
|
|
1883 2.9909052e-16 -2213.3374 -2213.3374 -3383.4038 3383.4038
|
|
Loop time of 0.00212884 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736001 -2213.33736001 -2213.33736001
|
|
Force two-norm initial, final = 0.00653489 0.00653489
|
|
Force max component initial, final = 0.000508704 0.000508704
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190401 (89.4389)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.40667e-05 (0.660768)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000210762 (9.90032)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2211.2102 -2211.2102 -3399.6586 3399.6586
|
|
1760 3.1471918e-08 -2211.2102 -2211.2102 -3399.6612 3399.6612
|
|
1770 3.4505774e-07 -2211.2104 -2211.2104 -3399.6891 3399.6891
|
|
1780 1.6845319e-06 -2211.2112 -2211.2112 -3399.8103 3399.8103
|
|
1790 9.0455856e-06 -2211.2157 -2211.2157 -3400.4736 3400.4736
|
|
1800 3.5435482e-05 -2211.2319 -2211.2319 -3402.8684 3402.8684
|
|
1810 0.00016525649 -2211.311 -2211.311 -3414.48 3414.48
|
|
1820 0.00055580036 -2211.5497 -2211.5497 -3448.3894 3448.3894
|
|
1830 0.0015841508 -2212.1917 -2212.1917 -3517.4228 3517.4228
|
|
1840 0.0022288654 -2212.9593 -2212.9593 -3404.7363 3404.7363
|
|
1850 3.4488788e-05 -2213.183 -2213.183 -3349.5867 3349.5867
|
|
1860 0.00018824307 -2213.2895 -2213.2895 -3412.431 3412.431
|
|
1870 1.4052632e-05 -2213.3039 -2213.3039 -3395.2493 3395.2493
|
|
1880 1.4914447e-07 -2213.3304 -2213.3304 -3397.1143 3397.1143
|
|
1890 4.8850734e-06 -2213.3337 -2213.3337 -3374.4081 3374.4081
|
|
1900 7.9084605e-08 -2213.3351 -2213.3351 -3378.7939 3378.7939
|
|
1910 1.247808e-06 -2213.336 -2213.336 -3385.5849 3385.5849
|
|
1920 2.8527285e-07 -2213.3366 -2213.3366 -3385.3427 3385.3427
|
|
1930 6.0812862e-08 -2213.3369 -2213.3369 -3382.2186 3382.2186
|
|
1940 1.7327896e-07 -2213.337 -2213.337 -3384.2483 3384.2483
|
|
1950 4.7909857e-07 -2213.3372 -2213.3372 -3384.6403 3384.6403
|
|
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 =
|
|
-2211.2101911 -2213.33718665 -2213.33722474
|
|
Force two-norm initial, final = 6.03639 0.061773
|
|
Force max component initial, final = 2.67231 0.00944236
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.180944 (90.862)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161529 (0.811123)
|
|
Outpt time (%) = 0.00132561 (0.665659)
|
|
Other time (%) = 0.0152566 (7.66119)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.3372 -2213.3372 -3384.6403 3384.6403
|
|
1960 3.2972435e-12 -2213.3372 -2213.3372 -3384.6403 3384.6403
|
|
1970 3.615023e-11 -2213.3372 -2213.3372 -3384.6401 3384.6401
|
|
1980 1.764659e-10 -2213.3372 -2213.3372 -3384.6391 3384.6391
|
|
1990 9.4712759e-10 -2213.3372 -2213.3372 -3384.6339 3384.6339
|
|
2000 3.7037212e-09 -2213.3372 -2213.3372 -3384.615 3384.615
|
|
2010 1.710576e-08 -2213.3372 -2213.3372 -3384.5198 3384.5198
|
|
2020 5.5176806e-08 -2213.3373 -2213.3373 -3384.2017 3384.2017
|
|
2030 8.7499108e-08 -2213.3373 -2213.3373 -3383.102 3383.102
|
|
2040 6.3357011e-08 -2213.3373 -2213.3373 -3383.4542 3383.4542
|
|
2050 1.6495896e-07 -2213.3373 -2213.3373 -3382.5577 3382.5577
|
|
2060 7.9809692e-06 -2213.3335 -2213.3335 -3381.8415 3381.8415
|
|
2070 0.0059119688 -2209.3708 -2209.3708 -2861.1567 2861.1567
|
|
2080 0.0017889387 -2212.4966 -2212.4966 -3326.8133 3326.8133
|
|
2090 0.00019956899 -2212.5983 -2212.5983 -3365.3662 3365.3662
|
|
2100 0.00064416643 -2212.9015 -2212.9015 -3445.5016 3445.5016
|
|
2110 0.0019108302 -2212.6175 -2212.6175 -3466.8038 3466.8038
|
|
2120 0.00085852519 -2212.444 -2212.444 -3468.5687 3468.5687
|
|
2130 0.00037993012 -2212.6689 -2212.6689 -3483.3141 3483.3141
|
|
2140 0.00076127922 -2212.9368 -2212.9368 -3410.6939 3410.6939
|
|
2150 0.00066177649 -2211.7504 -2211.7504 -3288.3773 3288.3773
|
|
Loop time of 0.200034 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33722474 -2211.58731416 -2211.75036405
|
|
Force two-norm initial, final = 0.0617862 4.7723
|
|
Force max component initial, final = 0.00937869 1.73912
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.179081 (89.5254)
|
|
Neigh time (%) = 0.00328374 (1.64159)
|
|
Comm time (%) = 0.0017395 (0.869604)
|
|
Outpt time (%) = 0.00131607 (0.657924)
|
|
Other time (%) = 0.0146134 (7.30546)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 5
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2211.1749 -2211.1749 -3411.4517 3411.4517
|
|
1810 3.1159984e-08 -2211.1749 -2211.1749 -3411.4543 3411.4543
|
|
1820 3.4163795e-07 -2211.1751 -2211.1751 -3411.4813 3411.4813
|
|
1830 1.6678422e-06 -2211.1759 -2211.1759 -3411.5989 3411.5989
|
|
1840 8.9561278e-06 -2211.1804 -2211.1804 -3412.2426 3412.2426
|
|
1850 3.5087263e-05 -2211.1964 -2211.1964 -3414.5667 3414.5667
|
|
1860 0.00016368804 -2211.2748 -2211.2748 -3425.8355 3425.8355
|
|
1870 0.00055117532 -2211.5117 -2211.5117 -3458.7507 3458.7507
|
|
1880 0.0015829027 -2212.1555 -2212.1555 -3526.153 3526.153
|
|
1890 0.0022642017 -2212.9393 -2212.9393 -3411.303 3411.303
|
|
1900 3.3443995e-05 -2213.1733 -2213.1733 -3354.1271 3354.1271
|
|
1910 0.00019185484 -2213.2815 -2213.2815 -3411.5015 3411.5015
|
|
1920 0.00014235555 -2213.299 -2213.299 -3405.5984 3405.5984
|
|
1930 6.1091431e-06 -2213.3226 -2213.3226 -3406.5588 3406.5588
|
|
1940 2.0940883e-05 -2213.3333 -2213.3333 -3378.7908 3378.7908
|
|
1950 2.2200858e-06 -2213.335 -2213.335 -3376.0625 3376.0625
|
|
1960 8.3955132e-07 -2213.3363 -2213.3363 -3388.132 3388.132
|
|
1970 1.3334422e-07 -2213.3365 -2213.3365 -3381.3756 3381.3756
|
|
1980 5.3646257e-07 -2213.3368 -2213.3368 -3384.4266 3384.4266
|
|
1990 8.5968723e-07 -2213.3372 -2213.3372 -3385.829 3385.829
|
|
2000 5.844129e-09 -2213.3373 -2213.3373 -3383.889 3383.889
|
|
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 =
|
|
-2211.17491702 -2213.3372793 -2213.33728089
|
|
Force two-norm initial, final = 6.0064 0.0271014
|
|
Force max component initial, final = 2.6823 0.0028849
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.181012 (90.1281)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00172138 (0.857095)
|
|
Outpt time (%) = 0.00141191 (0.703008)
|
|
Other time (%) = 0.0166934 (8.31181)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14268 ave 14268 max 14268 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14268
|
|
Ave neighs/atom = 27.9217
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.3373 -2213.3373 -3383.889 3383.889
|
|
2010 6.3554141e-13 -2213.3373 -2213.3373 -3383.889 3383.889
|
|
2020 6.9679657e-12 -2213.3373 -2213.3373 -3383.8889 3383.8889
|
|
2030 3.4014096e-11 -2213.3373 -2213.3373 -3383.8886 3383.8886
|
|
2040 1.8257799e-10 -2213.3373 -2213.3373 -3383.8867 3383.8867
|
|
2050 7.1402183e-10 -2213.3373 -2213.3373 -3383.8798 3383.8798
|
|
2060 3.3033943e-09 -2213.3373 -2213.3373 -3383.8451 3383.8451
|
|
2070 1.0652189e-08 -2213.3373 -2213.3373 -3383.7304 3383.7304
|
|
2080 2.2854824e-08 -2213.3373 -2213.3373 -3383.3425 3383.3425
|
|
2090 4.6292952e-08 -2213.3373 -2213.3373 -3383.4445 3383.4445
|
|
2100 1.6671699e-07 -2213.3373 -2213.3373 -3383.3961 3383.3961
|
|
2110 7.7605885e-06 -2213.3329 -2213.3329 -3384.4908 3384.4908
|
|
2120 0.0052172721 -2211.9693 -2211.9693 -3324.9549 3324.9549
|
|
2130 0.013150478 -2207.8894 -2207.8894 -2351.7777 2351.7777
|
|
2140 0.025006218 -2200.1656 -2200.1656 3509.275 -3509.275
|
|
2150 0.065297983 -2188.8254 -2188.8254 7821.932 -7821.932
|
|
2160 0.059907339 -2182.2146 -2182.2146 11144.055 -11144.055
|
|
2170 0.23102597 -2139.2324 -2139.2324 22538.783 -22538.783
|
|
2180 0.49525674 -2116.0685 -2116.0685 28886.391 -28886.391
|
|
2190 0.62940519 -2136.0155 -2136.0155 28697.328 -28697.328
|
|
2200 0.56708565 -2137.157 -2137.157 29299.763 -29299.763
|
|
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 =
|
|
-2213.33728089 -2137.31676047 -2137.15696881
|
|
Force two-norm initial, final = 0.0271261 25.1686
|
|
Force max component initial, final = 0.00282457 8.21318
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.209952 (86.9692)
|
|
Neigh time (%) = 0.013392 (5.5474)
|
|
Comm time (%) = 0.00221658 (0.91818)
|
|
Outpt time (%) = 0.00144863 (0.600071)
|
|
Other time (%) = 0.0144005 (5.96516)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1034 ave 1034 max 1034 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 13822 ave 13822 max 13822 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 13822
|
|
Ave neighs/atom = 27.0489
|
|
Neighbor list builds = 20
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.2883 -2213.2883 -3382.3726 3382.3726
|
|
1760 1.0250542e-10 -2213.2883 -2213.2883 -3382.3727 3382.3727
|
|
1770 1.1239025e-09 -2213.2883 -2213.2883 -3382.3733 3382.3733
|
|
1780 5.4875058e-09 -2213.2883 -2213.2883 -3382.3761 3382.3761
|
|
1790 2.9488813e-08 -2213.2883 -2213.2883 -3382.391 3382.391
|
|
1800 1.1583481e-07 -2213.2884 -2213.2884 -3382.4453 3382.4453
|
|
1810 5.4761912e-07 -2213.2886 -2213.2886 -3382.7172 3382.7172
|
|
1820 1.9255829e-06 -2213.2895 -2213.2895 -3383.6143 3383.6143
|
|
1830 6.6031397e-06 -2213.2925 -2213.2925 -3386.8479 3386.8479
|
|
1840 1.2528738e-05 -2213.298 -2213.298 -3388.1799 3388.1799
|
|
1850 4.6437376e-05 -2213.3178 -2213.3178 -3385.2228 3385.2228
|
|
1860 1.1511162e-06 -2213.3352 -2213.3352 -3384.0591 3384.0591
|
|
1870 5.2256956e-07 -2213.3358 -2213.3358 -3384.2902 3384.2902
|
|
1880 1.5117713e-06 -2213.3367 -2213.3367 -3383.9372 3383.9372
|
|
1890 7.3674478e-08 -2213.3372 -2213.3372 -3383.4417 3383.4417
|
|
1900 1.7053342e-08 -2213.3372 -2213.3372 -3383.4874 3383.4874
|
|
1910 1.2101115e-07 -2213.3373 -2213.3373 -3383.5077 3383.5077
|
|
1913 1.6106198e-07 -2213.3373 -2213.3373 -3383.4477 3383.4477
|
|
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 =
|
|
-2213.28829889 -2213.33727969 -2213.33729325
|
|
Force two-norm initial, final = 0.3445 0.00986619
|
|
Force max component initial, final = 0.0373017 0.00075802
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.149939 (91.5191)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00133562 (0.815229)
|
|
Outpt time (%) = 0.00105548 (0.644237)
|
|
Other time (%) = 0.0115035 (7.02142)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4477 3383.4477
|
|
1920 4.9980121e-14 -2213.3373 -2213.3373 -3383.4477 3383.4477
|
|
1930 6.9019369e-13 -2213.3373 -2213.3373 -3383.4477 3383.4477
|
|
1940 4.1289162e-12 -2213.3373 -2213.3373 -3383.4477 3383.4477
|
|
1950 2.0871092e-11 -2213.3373 -2213.3373 -3383.4477 3383.4477
|
|
1960 9.1911997e-11 -2213.3373 -2213.3373 -3383.4476 3383.4476
|
|
1970 4.0745148e-10 -2213.3373 -2213.3373 -3383.4474 3383.4474
|
|
1980 1.6985653e-09 -2213.3373 -2213.3373 -3383.4463 3383.4463
|
|
1990 7.3121014e-09 -2213.3373 -2213.3373 -3383.4421 3383.4421
|
|
2000 2.9818771e-08 -2213.3373 -2213.3373 -3383.4336 3383.4336
|
|
2010 1.461947e-07 -2213.3372 -2213.3372 -3383.4278 3383.4278
|
|
2020 2.0753084e-09 -2213.3369 -2213.3369 -3383.4291 3383.4291
|
|
2030 2.8662801e-07 -2213.337 -2213.337 -3383.4203 3383.4203
|
|
2040 3.4305366e-10 -2213.3371 -2213.3371 -3383.3689 3383.3689
|
|
2050 5.2397492e-08 -2213.3371 -2213.3371 -3383.3642 3383.3642
|
|
2060 3.4244012e-07 -2213.337 -2213.337 -3383.3546 3383.3546
|
|
2070 8.0559004e-10 -2213.3369 -2213.3369 -3383.3998 3383.3998
|
|
2080 7.635885e-08 -2213.3369 -2213.3369 -3383.4276 3383.4276
|
|
2090 5.8918109e-07 -2213.3366 -2213.3366 -3383.477 3383.477
|
|
2100 7.4131071e-08 -2213.3346 -2213.3346 -3383.7014 3383.7014
|
|
2110 1.5412799e-07 -2213.335 -2213.335 -3383.6781 3383.6781
|
|
2113 2.3432111e-07 -2213.335 -2213.335 -3383.6926 3383.6926
|
|
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 =
|
|
-2213.33729325 -2213.33499116 -2213.33497378
|
|
Force two-norm initial, final = 0.0118981 0.0658867
|
|
Force max component initial, final = 0.000940733 0.00568605
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.182612 (91.2176)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159001 (0.794236)
|
|
Outpt time (%) = 0.00139475 (0.696698)
|
|
Other time (%) = 0.0145972 (7.29151)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2211.2073 -2211.2073 -3402.3071 3402.3071
|
|
1810 3.1420875e-08 -2211.2073 -2211.2073 -3402.3098 3402.3098
|
|
1820 3.444981e-07 -2211.2075 -2211.2075 -3402.3376 3402.3376
|
|
1830 1.6817997e-06 -2211.2083 -2211.2083 -3402.4589 3402.4589
|
|
1840 9.0309118e-06 -2211.2128 -2211.2128 -3403.1226 3403.1226
|
|
1850 3.5377933e-05 -2211.229 -2211.229 -3405.5191 3405.5191
|
|
1860 0.00016498671 -2211.3079 -2211.3079 -3417.1421 3417.1421
|
|
1870 0.00055483655 -2211.5463 -2211.5463 -3451.1365 3451.1365
|
|
1880 0.0015795673 -2212.187 -2212.187 -3521.9766 3521.9766
|
|
1890 0.0022365603 -2212.9578 -2212.9578 -3408.0357 3408.0357
|
|
1900 3.4010098e-05 -2213.1802 -2213.1802 -3351.9591 3351.9591
|
|
1910 0.00018978061 -2213.2872 -2213.2872 -3411.3351 3411.3351
|
|
1920 0.00013556925 -2213.2979 -2213.2979 -3411.2056 3411.2056
|
|
1930 5.7783098e-06 -2213.3232 -2213.3232 -3404.6778 3404.6778
|
|
1940 2.012819e-05 -2213.3336 -2213.3336 -3379.7849 3379.7849
|
|
1950 2.1691487e-06 -2213.3353 -2213.3353 -3376.1562 3376.1562
|
|
1960 7.7110257e-07 -2213.3364 -2213.3364 -3387.9018 3387.9018
|
|
1970 1.2323534e-07 -2213.3367 -2213.3367 -3381.4395 3381.4395
|
|
1980 4.5996755e-07 -2213.3369 -2213.3369 -3384.4947 3384.4947
|
|
1990 6.0554444e-07 -2213.3372 -2213.3372 -3386.9012 3386.9012
|
|
2000 1.2236253e-08 -2213.3373 -2213.3373 -3384.6583 3384.6583
|
|
Loop time of 0.197561 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2211.20730662 -2213.33730275 -2213.33730603
|
|
Force two-norm initial, final = 6.03149 0.0347296
|
|
Force max component initial, final = 2.68376 0.00472475
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.179916 (91.0686)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162029 (0.820148)
|
|
Outpt time (%) = 0.00132704 (0.67171)
|
|
Other time (%) = 0.0146976 (7.4395)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.3373 -2213.3373 -3384.6583 3384.6583
|
|
2010 1.0421313e-12 -2213.3373 -2213.3373 -3384.6583 3384.6583
|
|
2020 1.1425725e-11 -2213.3373 -2213.3373 -3384.6581 3384.6581
|
|
2030 5.5774981e-11 -2213.3373 -2213.3373 -3384.6572 3384.6572
|
|
2040 2.9937745e-10 -2213.3373 -2213.3373 -3384.6522 3384.6522
|
|
2050 1.171038e-09 -2213.3373 -2213.3373 -3384.6341 3384.6341
|
|
2060 5.4164328e-09 -2213.3373 -2213.3373 -3384.5433 3384.5433
|
|
2070 1.7587505e-08 -2213.3373 -2213.3373 -3384.2389 3384.2389
|
|
2080 3.280177e-08 -2213.3373 -2213.3373 -3383.1603 3383.1603
|
|
2089 3.6084164e-08 -2213.3373 -2213.3373 -3383.224 3383.224
|
|
Loop time of 0.088428 on 1 procs for 89 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33730603 -2213.3373398 -2213.33734207
|
|
Force two-norm initial, final = 0.0347358 0.00925315
|
|
Force max component initial, final = 0.00473262 0.0028707
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 89 89
|
|
|
|
Pair time (%) = 0.0801225 (90.6076)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000730991 (0.826651)
|
|
Outpt time (%) = 0.000532866 (0.602598)
|
|
Other time (%) = 0.00704169 (7.96319)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2211.1902 -2211.1902 -3405.358 3405.358
|
|
1860 3.1494742e-08 -2211.1902 -2211.1902 -3405.3607 3405.3607
|
|
1870 3.4530793e-07 -2211.1904 -2211.1904 -3405.3885 3405.3885
|
|
1880 1.6857518e-06 -2211.1912 -2211.1912 -3405.5098 3405.5098
|
|
1890 9.0521e-06 -2211.1957 -2211.1957 -3406.1734 3406.1734
|
|
1900 3.5460342e-05 -2211.2119 -2211.2119 -3408.5695 3408.5695
|
|
1910 0.00016535968 -2211.291 -2211.291 -3420.1901 3420.1901
|
|
1920 0.00055593745 -2211.5299 -2211.5299 -3454.1728 3454.1728
|
|
1930 0.0015822647 -2212.1722 -2212.1722 -3525.3264 3525.3264
|
|
1940 0.0022504758 -2212.9485 -2212.9485 -3410.595 3410.595
|
|
1950 3.3665146e-05 -2213.1755 -2213.1755 -3353.4648 3353.4648
|
|
1960 0.00019139456 -2213.2834 -2213.2834 -3411.2289 3411.2289
|
|
1970 0.00014040704 -2213.2986 -2213.2986 -3407.1973 3407.1973
|
|
1980 5.9190157e-06 -2213.3229 -2213.3229 -3405.9232 3405.9232
|
|
1990 2.0503584e-05 -2213.3334 -2213.3334 -3379.0724 3379.0724
|
|
2000 2.1924915e-06 -2213.3351 -2213.3351 -3376.148 3376.148
|
|
2010 7.9748123e-07 -2213.3363 -2213.3363 -3388.0124 3388.0124
|
|
2020 1.2871776e-07 -2213.3366 -2213.3366 -3381.4256 3381.4256
|
|
2030 5.0697718e-07 -2213.3369 -2213.3369 -3384.4847 3384.4847
|
|
2040 7.4790946e-07 -2213.3372 -2213.3372 -3386.5472 3386.5472
|
|
2050 5.8647383e-08 -2213.3373 -2213.3373 -3383.133 3383.133
|
|
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 =
|
|
-2211.19015052 -2213.33728926 -2213.33729619
|
|
Force two-norm initial, final = 6.03858 0.0266437
|
|
Force max component initial, final = 2.70136 0.00346126
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.178126 (90.8956)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0015986 (0.815743)
|
|
Outpt time (%) = 0.00131869 (0.672912)
|
|
Other time (%) = 0.0149245 (7.61579)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.3373 -2213.3373 -3383.133 3383.133
|
|
2060 6.1313504e-13 -2213.3373 -2213.3373 -3383.133 3383.133
|
|
2070 6.7223098e-12 -2213.3373 -2213.3373 -3383.1331 3383.1331
|
|
2080 3.2815451e-11 -2213.3373 -2213.3373 -3383.1333 3383.1333
|
|
2090 1.7615029e-10 -2213.3373 -2213.3373 -3383.1343 3383.1343
|
|
2100 6.8915612e-10 -2213.3373 -2213.3373 -3383.1383 3383.1383
|
|
2110 3.191195e-09 -2213.3373 -2213.3373 -3383.1579 3383.1579
|
|
2120 1.0402393e-08 -2213.3373 -2213.3373 -3383.2237 3383.2237
|
|
2130 2.158331e-08 -2213.3373 -2213.3373 -3383.4572 3383.4572
|
|
2139 3.3485778e-08 -2213.3373 -2213.3373 -3383.4578 3383.4578
|
|
Loop time of 0.0879021 on 1 procs for 89 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33729619 -2213.33732193 -2213.33732417
|
|
Force two-norm initial, final = 0.0266437 0.00921751
|
|
Force max component initial, final = 0.00346126 0.00100324
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 89 89
|
|
|
|
Pair time (%) = 0.0799096 (90.9075)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000760555 (0.86523)
|
|
Outpt time (%) = 0.000527143 (0.599694)
|
|
Other time (%) = 0.00670481 (7.62759)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2915 -2213.2915 -3389.687 3389.687
|
|
1810 9.033457e-11 -2213.2915 -2213.2915 -3389.6869 3389.6869
|
|
1820 9.904702e-10 -2213.2915 -2213.2915 -3389.6864 3389.6864
|
|
1830 4.8363178e-09 -2213.2915 -2213.2915 -3389.6843 3389.6843
|
|
1840 2.5997945e-08 -2213.2915 -2213.2915 -3389.6724 3389.6724
|
|
1850 1.0225265e-07 -2213.2916 -2213.2916 -3389.6291 3389.6291
|
|
1860 4.8637087e-07 -2213.2918 -2213.2918 -3389.4136 3389.4136
|
|
1870 1.7498672e-06 -2213.2926 -2213.2926 -3388.7233 3388.7233
|
|
1880 6.632858e-06 -2213.2956 -2213.2956 -3386.6505 3386.6505
|
|
1890 1.5115595e-05 -2213.3021 -2213.3021 -3388.7725 3388.7725
|
|
1900 4.3816572e-05 -2213.321 -2213.321 -3385.8241 3385.8241
|
|
1910 5.9407449e-07 -2213.3351 -2213.3351 -3384.9614 3384.9614
|
|
1920 6.982103e-08 -2213.3367 -2213.3367 -3385.6267 3385.6267
|
|
1930 7.9211832e-07 -2213.3371 -2213.3371 -3382.8873 3382.8873
|
|
1940 2.1232953e-07 -2213.3372 -2213.3372 -3382.373 3382.373
|
|
1950 2.6760762e-08 -2213.3373 -2213.3373 -3384.1203 3384.1203
|
|
1960 1.161388e-07 -2213.3373 -2213.3373 -3382.8459 3382.8459
|
|
1970 2.6703335e-08 -2213.3374 -2213.3374 -3383.2905 3383.2905
|
|
1980 6.4681425e-08 -2213.3374 -2213.3374 -3383.6799 3383.6799
|
|
1987 2.5439799e-08 -2213.3374 -2213.3374 -3383.3573 3383.3573
|
|
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 =
|
|
-2213.29151205 -2213.33737562 -2213.33737682
|
|
Force two-norm initial, final = 0.323401 0.00558205
|
|
Force max component initial, final = 0.057225 0.000559947
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 187 187
|
|
|
|
Pair time (%) = 0.168504 (91.0154)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00152946 (0.826116)
|
|
Outpt time (%) = 0.00119805 (0.647114)
|
|
Other time (%) = 0.0139065 (7.51141)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3573 3383.3573
|
|
1988 2.1822981e-16 -2213.3374 -2213.3374 -3383.3573 3383.3573
|
|
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 =
|
|
-2213.33737682 -2213.33737682 -2213.33737682
|
|
Force two-norm initial, final = 0.00558205 0.00558205
|
|
Force max component initial, final = 0.000559947 0.000559947
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00189686 (89.807)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.722429)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000200033 (9.47059)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2211.2413 -2211.2413 -3403.2599 3403.2599
|
|
1860 3.0223219e-08 -2211.2413 -2211.2413 -3403.2625 3403.2625
|
|
1870 3.3136738e-07 -2211.2415 -2211.2415 -3403.2897 3403.2897
|
|
1880 1.6177044e-06 -2211.2423 -2211.2423 -3403.4085 3403.4085
|
|
1890 8.686965e-06 -2211.2466 -2211.2466 -3404.0582 3404.0582
|
|
1900 3.403359e-05 -2211.2622 -2211.2622 -3406.4047 3406.4047
|
|
1910 0.00015879138 -2211.3382 -2211.3382 -3417.8026 3417.8026
|
|
1920 0.00053465614 -2211.5682 -2211.5682 -3451.3226 3451.3226
|
|
1930 0.0015274443 -2212.1897 -2212.1897 -3523.6846 3523.6846
|
|
1940 0.0021769026 -2212.9451 -2212.9451 -3411.0624 3411.0624
|
|
1950 3.3353926e-05 -2213.1785 -2213.1785 -3351.8106 3351.8106
|
|
1960 0.00018129569 -2213.2817 -2213.2817 -3413.1277 3413.1277
|
|
1970 0.00014367383 -2213.3002 -2213.3002 -3407.5642 3407.5642
|
|
1980 6.2281903e-06 -2213.3235 -2213.3235 -3408.5155 3408.5155
|
|
1990 2.0096823e-05 -2213.3336 -2213.3336 -3378.0694 3378.0694
|
|
2000 2.0821156e-06 -2213.3351 -2213.3351 -3375.5356 3375.5356
|
|
2010 8.1472444e-07 -2213.3363 -2213.3363 -3388.4816 3388.4816
|
|
2020 1.2651243e-07 -2213.3366 -2213.3366 -3381.2392 3381.2392
|
|
2030 5.0084349e-07 -2213.3368 -2213.3368 -3384.4655 3384.4655
|
|
2040 8.4316076e-07 -2213.3372 -2213.3372 -3385.8409 3385.8409
|
|
2050 6.3900384e-09 -2213.3373 -2213.3373 -3384.0473 3384.0473
|
|
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 =
|
|
-2211.24132706 -2213.33728496 -2213.33728669
|
|
Force two-norm initial, final = 5.91543 0.0282521
|
|
Force max component initial, final = 2.68841 0.00290346
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.181115 (91.0422)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00165486 (0.831861)
|
|
Outpt time (%) = 0.0013237 (0.665393)
|
|
Other time (%) = 0.0148416 (7.4605)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.3373 -2213.3373 -3384.0473 3384.0473
|
|
2060 6.8939701e-13 -2213.3373 -2213.3373 -3384.0473 3384.0473
|
|
2070 7.5584033e-12 -2213.3373 -2213.3373 -3384.0472 3384.0472
|
|
2080 3.689577e-11 -2213.3373 -2213.3373 -3384.0467 3384.0467
|
|
2090 1.9802948e-10 -2213.3373 -2213.3373 -3384.0441 3384.0441
|
|
2100 7.7421798e-10 -2213.3373 -2213.3373 -3384.0347 3384.0347
|
|
2110 3.5760835e-09 -2213.3373 -2213.3373 -3383.9872 3383.9872
|
|
2120 1.1455004e-08 -2213.3373 -2213.3373 -3383.8301 3383.8301
|
|
2130 2.2765038e-08 -2213.3373 -2213.3373 -3383.295 3383.295
|
|
2140 4.3301784e-08 -2213.3373 -2213.3373 -3383.4222 3383.4222
|
|
2145 6.6768632e-08 -2213.3373 -2213.3373 -3383.5467 3383.5467
|
|
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 =
|
|
-2213.33728669 -2213.33733437 -2213.33733945
|
|
Force two-norm initial, final = 0.0282521 0.00871213
|
|
Force max component initial, final = 0.00290346 0.00110242
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 95 95
|
|
|
|
Pair time (%) = 0.0858381 (91.3337)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000761747 (0.810517)
|
|
Outpt time (%) = 0.000602961 (0.641564)
|
|
Other time (%) = 0.00678015 (7.21423)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2211.2106 -2211.2106 -3412.0692 3412.0692
|
|
1910 3.0058481e-08 -2211.2106 -2211.2106 -3412.0718 3412.0718
|
|
1920 3.295613e-07 -2211.2108 -2211.2108 -3412.0986 3412.0986
|
|
1930 1.6088895e-06 -2211.2115 -2211.2115 -3412.2153 3412.2153
|
|
1940 8.6396959e-06 -2211.2158 -2211.2158 -3412.8537 3412.8537
|
|
1950 3.3849361e-05 -2211.2313 -2211.2313 -3415.1597 3415.1597
|
|
1960 0.00015795467 -2211.3069 -2211.3069 -3426.3606 3426.3606
|
|
1970 0.00053211469 -2211.5359 -2211.5359 -3459.3131 3459.3131
|
|
1980 0.0015251 -2212.1582 -2212.1582 -3531.3766 3531.3766
|
|
1990 0.0022079956 -2212.9261 -2212.9261 -3416.4932 3416.4932
|
|
2000 3.2280508e-05 -2213.1691 -2213.1691 -3355.9954 3355.9954
|
|
2010 0.0001843815 -2213.2737 -2213.2737 -3412.5119 3412.5119
|
|
2020 0.00015328644 -2213.3016 -2213.3016 -3399.8809 3399.8809
|
|
2030 6.2356464e-06 -2213.3231 -2213.3231 -3409.5054 3409.5054
|
|
2040 2.0303271e-05 -2213.3332 -2213.3332 -3377.1898 3377.1898
|
|
2050 2.1188122e-06 -2213.3348 -2213.3348 -3375.8209 3375.8209
|
|
2060 8.4384762e-07 -2213.3361 -2213.3361 -3388.5181 3388.5181
|
|
2070 1.3497258e-07 -2213.3364 -2213.3364 -3381.321 3381.321
|
|
2080 5.9452425e-07 -2213.3367 -2213.3367 -3384.4486 3384.4486
|
|
2090 1.1335813e-06 -2213.3372 -2213.3372 -3385.055 3385.055
|
|
2100 4.7995467e-09 -2213.3373 -2213.3373 -3383.7166 3383.7166
|
|
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 =
|
|
-2211.21055719 -2213.33725609 -2213.33725718
|
|
Force two-norm initial, final = 5.89928 0.018358
|
|
Force max component initial, final = 2.67498 0.00208655
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.17604 (90.8542)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161958 (0.835863)
|
|
Outpt time (%) = 0.00132489 (0.683776)
|
|
Other time (%) = 0.0147765 (7.62613)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.3373 -2213.3373 -3383.7166 3383.7166
|
|
2110 2.9105932e-13 -2213.3373 -2213.3373 -3383.7166 3383.7166
|
|
2120 3.1912523e-12 -2213.3373 -2213.3373 -3383.7166 3383.7166
|
|
2130 1.5580877e-11 -2213.3373 -2213.3373 -3383.7163 3383.7163
|
|
2140 8.3716634e-11 -2213.3373 -2213.3373 -3383.7151 3383.7151
|
|
2150 3.2858904e-10 -2213.3373 -2213.3373 -3383.7107 3383.7107
|
|
2160 1.5493945e-09 -2213.3373 -2213.3373 -3383.6888 3383.6888
|
|
2170 5.3855428e-09 -2213.3373 -2213.3373 -3383.6175 3383.6175
|
|
2180 1.9009385e-08 -2213.3373 -2213.3373 -3383.381 3383.381
|
|
2190 5.2989226e-08 -2213.3373 -2213.3373 -3383.4142 3383.4142
|
|
2195 9.2438621e-08 -2213.3373 -2213.3373 -3383.4663 3383.4663
|
|
Loop time of 0.092854 on 1 procs for 95 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33725718 -2213.33731162 -2213.33731817
|
|
Force two-norm initial, final = 0.0183572 0.00958325
|
|
Force max component initial, final = 0.00209016 0.00134003
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 95 95
|
|
|
|
Pair time (%) = 0.0843129 (90.8016)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000767231 (0.826277)
|
|
Outpt time (%) = 0.000597239 (0.643202)
|
|
Other time (%) = 0.00717664 (7.72895)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2212.7581 -2212.7581 -3577.7416 3577.7416
|
|
1860 9.1029997e-10 -2212.7581 -2212.7581 -3577.7414 3577.7414
|
|
1870 9.9805579e-09 -2212.7581 -2212.7581 -3577.7389 3577.7389
|
|
1880 4.872437e-08 -2212.7581 -2212.7581 -3577.7278 3577.7278
|
|
1890 2.6166128e-07 -2212.7582 -2212.7582 -3577.6673 3577.6673
|
|
1900 1.0251561e-06 -2212.7587 -2212.7587 -3577.4464 3577.4464
|
|
1910 4.7849731e-06 -2212.761 -2212.761 -3576.3184 3576.3184
|
|
1920 1.5965132e-05 -2212.7679 -2212.7679 -3572.3078 3572.3078
|
|
1930 3.8453444e-05 -2212.7846 -2212.7846 -3553.2678 3553.2678
|
|
1940 4.0211571e-05 -2212.7989 -2212.7989 -3530.9426 3530.9426
|
|
1950 6.2645682e-05 -2212.8181 -2212.8181 -3511.2263 3511.2263
|
|
1960 9.3509873e-06 -2212.8246 -2212.8246 -3523.0991 3523.0991
|
|
1970 1.1395475e-06 -2212.826 -2212.826 -3525.4116 3525.4116
|
|
1980 2.0729436e-06 -2212.8267 -2212.8267 -3528.861 3528.861
|
|
1990 3.152268e-07 -2212.827 -2212.827 -3535.0612 3535.0612
|
|
2000 4.7615037e-08 -2212.8272 -2212.8272 -3536.0261 3536.0261
|
|
2010 1.4024671e-07 -2212.8272 -2212.8272 -3536.4686 3536.4686
|
|
2020 1.0567669e-08 -2212.8273 -2212.8273 -3536.9452 3536.9452
|
|
2029 3.2888529e-08 -2212.8273 -2212.8273 -3537.1469 3537.1469
|
|
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 =
|
|
-2212.75805514 -2212.82726968 -2212.82727324
|
|
Force two-norm initial, final = 1.02662 0.00582821
|
|
Force max component initial, final = 0.263354 0.000714112
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 179 179
|
|
|
|
Pair time (%) = 0.163257 (91.4953)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143981 (0.806924)
|
|
Outpt time (%) = 0.00112939 (0.632952)
|
|
Other time (%) = 0.0126059 (7.06482)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2029 0 -2212.8273 -2212.8273 -3537.1469 3537.1469
|
|
2030 2.384252e-16 -2212.8273 -2212.8273 -3537.1469 3537.1469
|
|
Loop time of 0.00239897 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82727324 -2212.82727324 -2212.82727324
|
|
Force two-norm initial, final = 0.00583463 0.00583463
|
|
Force max component initial, final = 0.00065167 0.00065167
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00217509 (90.6679)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.64509e-05 (0.685748)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000207424 (8.64639)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2211.1957 -2211.1957 -3402.3901 3402.3901
|
|
1910 3.2188389e-08 -2211.1957 -2211.1957 -3402.3929 3402.3929
|
|
1920 3.5291284e-07 -2211.1959 -2211.1959 -3402.4218 3402.4218
|
|
1930 1.722874e-06 -2211.1967 -2211.1967 -3402.5478 3402.5478
|
|
1940 9.2513012e-06 -2211.2013 -2211.2013 -3403.237 3403.237
|
|
1950 3.6239062e-05 -2211.2179 -2211.2179 -3405.726 3405.726
|
|
1960 0.000168949 -2211.2987 -2211.2987 -3417.8023 3417.8023
|
|
1970 0.00056777532 -2211.5423 -2211.5423 -3453.2114 3453.2114
|
|
1980 0.0016128236 -2212.1929 -2212.1929 -3529.1531 3529.1531
|
|
1990 0.0022447101 -2212.967 -2212.967 -3407.4248 3407.4248
|
|
2000 3.3295271e-05 -2213.1858 -2213.1858 -3354.6467 3354.6467
|
|
2010 0.00018842806 -2213.292 -2213.292 -3409.5203 3409.5203
|
|
2020 1.7659601e-05 -2213.3129 -2213.3129 -3375.5475 3375.5475
|
|
2030 2.8649354e-05 -2213.3298 -2213.3298 -3370.0778 3370.0778
|
|
2040 4.3781071e-06 -2213.3323 -2213.3323 -3392.4998 3392.4998
|
|
2050 5.6628367e-06 -2213.3351 -2213.3351 -3380.0705 3380.0705
|
|
2060 1.3313692e-06 -2213.3369 -2213.3369 -3387.0949 3387.0949
|
|
2070 2.3723833e-07 -2213.337 -2213.337 -3381.0125 3381.0125
|
|
2080 8.8044766e-07 -2213.3372 -2213.3372 -3379.3107 3379.3107
|
|
2090 2.3205236e-08 -2213.3373 -2213.3373 -3384.4299 3384.4299
|
|
2100 7.5801066e-08 -2213.3373 -2213.3373 -3383.2098 3383.2098
|
|
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 =
|
|
-2211.19565946 -2213.33730679 -2213.33731475
|
|
Force two-norm initial, final = 6.10472 0.0102361
|
|
Force max component initial, final = 2.84728 0.00180779
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.178943 (90.5211)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00169587 (0.857883)
|
|
Outpt time (%) = 0.00133491 (0.675283)
|
|
Other time (%) = 0.0157073 (7.94576)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14272 ave 14272 max 14272 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14272
|
|
Ave neighs/atom = 27.9295
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.3373 -2213.3373 -3383.2098 3383.2098
|
|
2110 9.1402109e-14 -2213.3373 -2213.3373 -3383.2098 3383.2098
|
|
2120 1.0021928e-12 -2213.3373 -2213.3373 -3383.2098 3383.2098
|
|
2130 4.8939481e-12 -2213.3373 -2213.3373 -3383.21 3383.21
|
|
2140 2.6319157e-11 -2213.3373 -2213.3373 -3383.2107 3383.2107
|
|
2150 1.0368346e-10 -2213.3373 -2213.3373 -3383.2135 3383.2135
|
|
2160 4.971885e-10 -2213.3373 -2213.3373 -3383.2272 3383.2272
|
|
2167 1.2412976e-09 -2213.3373 -2213.3373 -3383.2524 3383.2524
|
|
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 =
|
|
-2213.33731475 -2213.33731541 -2213.33731549
|
|
Force two-norm initial, final = 0.0102871 0.00998654
|
|
Force max component initial, final = 0.00183918 0.00171881
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 67 67
|
|
|
|
Pair time (%) = 0.0603364 (90.4487)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000540018 (0.809527)
|
|
Outpt time (%) = 0.000402212 (0.602946)
|
|
Other time (%) = 0.00542927 (8.13887)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2211.1828 -2211.1828 -3402.0389 3402.0389
|
|
1960 3.2584557e-08 -2211.1828 -2211.1828 -3402.0417 3402.0417
|
|
1970 3.5725606e-07 -2211.183 -2211.183 -3402.0712 3402.0712
|
|
1980 1.7440681e-06 -2211.1839 -2211.1839 -3402.1998 3402.1998
|
|
1990 9.3648662e-06 -2211.1885 -2211.1885 -3402.9035 3402.9035
|
|
2000 3.6680026e-05 -2211.2053 -2211.2053 -3405.4442 3405.4442
|
|
2010 0.0001709215 -2211.2871 -2211.2871 -3417.7676 3417.7676
|
|
2020 0.00057322384 -2211.5331 -2211.5331 -3453.8662 3453.8662
|
|
2030 0.0016155713 -2212.1862 -2212.1862 -3532.0375 3532.0375
|
|
2040 0.0022617914 -2212.9629 -2212.9629 -3409.4176 3409.4176
|
|
2050 3.2892463e-05 -2213.1828 -2213.1828 -3357.2157 3357.2157
|
|
2060 0.00019201116 -2213.2901 -2213.2901 -3407.9276 3407.9276
|
|
2070 0.00012945775 -2213.3003 -2213.3003 -3404.8227 3404.8227
|
|
2080 5.3312467e-06 -2213.3235 -2213.3235 -3402.4035 3402.4035
|
|
2090 1.9857796e-05 -2213.3339 -2213.3339 -3380.5865 3380.5865
|
|
2100 2.0882717e-06 -2213.3354 -2213.3354 -3376.7898 3376.7898
|
|
2110 8.3747331e-07 -2213.3366 -2213.3366 -3387.5347 3387.5347
|
|
2120 1.298858e-07 -2213.3368 -2213.3368 -3381.5627 3381.5627
|
|
2130 4.3484634e-07 -2213.337 -2213.337 -3384.3766 3384.3766
|
|
2140 5.4357401e-07 -2213.3373 -2213.3373 -3386.5147 3386.5147
|
|
2150 1.5037297e-08 -2213.3373 -2213.3373 -3384.5156 3384.5156
|
|
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 =
|
|
-2211.18281686 -2213.33731474 -2213.33731877
|
|
Force two-norm initial, final = 6.14217 0.0383172
|
|
Force max component initial, final = 2.8723 0.0047198
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.17627 (90.5699)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00160623 (0.825301)
|
|
Outpt time (%) = 0.00131941 (0.67793)
|
|
Other time (%) = 0.0154276 (7.92691)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.3373 -2213.3373 -3384.5156 3384.5156
|
|
2160 1.268077e-12 -2213.3373 -2213.3373 -3384.5156 3384.5156
|
|
2170 1.3902852e-11 -2213.3373 -2213.3373 -3384.5154 3384.5154
|
|
2180 6.7864633e-11 -2213.3373 -2213.3373 -3384.5146 3384.5146
|
|
2190 3.6420354e-10 -2213.3373 -2213.3373 -3384.5102 3384.5102
|
|
2200 1.423496e-09 -2213.3373 -2213.3373 -3384.4943 3384.4943
|
|
2210 6.5603499e-09 -2213.3373 -2213.3373 -3384.4144 3384.4144
|
|
2220 2.0919409e-08 -2213.3373 -2213.3373 -3384.1463 3384.1463
|
|
2230 3.2265521e-08 -2213.3373 -2213.3373 -3383.1917 3383.1917
|
|
2239 3.3328274e-08 -2213.3374 -2213.3374 -3383.2407 3383.2407
|
|
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 =
|
|
-2213.33731877 -2213.3373535 -2213.33735559
|
|
Force two-norm initial, final = 0.0383168 0.00830792
|
|
Force max component initial, final = 0.00472141 0.00250143
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 89 89
|
|
|
|
Pair time (%) = 0.0793819 (90.5113)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00072217 (0.823418)
|
|
Outpt time (%) = 0.000524044 (0.597515)
|
|
Other time (%) = 0.00707579 (8.06781)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2211.1515 -2211.1515 -3411.3121 3411.3121
|
|
2010 3.2324741e-08 -2211.1515 -2211.1515 -3411.3149 3411.3149
|
|
2020 3.5440769e-07 -2211.1517 -2211.1517 -3411.3436 3411.3436
|
|
2030 1.7301675e-06 -2211.1526 -2211.1526 -3411.4688 3411.4688
|
|
2040 9.2903774e-06 -2211.1572 -2211.1572 -3412.154 3412.154
|
|
2050 3.6390215e-05 -2211.1738 -2211.1738 -3414.628 3414.628
|
|
2060 0.00016962168 -2211.255 -2211.255 -3426.6284 3426.6284
|
|
2070 0.00056939292 -2211.4996 -2211.4996 -3461.7849 3461.7849
|
|
2080 0.0016148143 -2212.1545 -2212.1545 -3538.2143 3538.2143
|
|
2090 0.0022841291 -2212.9423 -2212.9423 -3415.3107 3415.3107
|
|
2100 3.2153885e-05 -2213.1739 -2213.1739 -3361.3238 3361.3238
|
|
2110 0.00019379167 -2213.2825 -2213.2825 -3406.9437 3406.9437
|
|
2120 0.00013851228 -2213.3017 -2213.3017 -3396.9963 3396.9963
|
|
2130 5.5822238e-06 -2213.3228 -2213.3228 -3403.1591 3403.1591
|
|
2140 2.0483389e-05 -2213.3335 -2213.3335 -3378.918 3378.918
|
|
2150 2.1492512e-06 -2213.3351 -2213.3351 -3377.5184 3377.5184
|
|
2160 8.7065461e-07 -2213.3364 -2213.3364 -3387.0652 3387.0652
|
|
2170 1.4382367e-07 -2213.3366 -2213.3366 -3381.7544 3381.7544
|
|
2180 5.0565848e-07 -2213.3369 -2213.3369 -3384.339 3384.339
|
|
2190 7.131839e-07 -2213.3372 -2213.3372 -3386.3857 3386.3857
|
|
2200 2.0015048e-08 -2213.3373 -2213.3373 -3384.417 3384.417
|
|
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 =
|
|
-2211.15151379 -2213.33728474 -2213.3372901
|
|
Force two-norm initial, final = 6.11763 0.0441143
|
|
Force max component initial, final = 2.82204 0.00499624
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.176169 (90.6075)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00158906 (0.817287)
|
|
Outpt time (%) = 0.00132203 (0.679948)
|
|
Other time (%) = 0.0153508 (7.89525)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14272 ave 14272 max 14272 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14272
|
|
Ave neighs/atom = 27.9295
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.3373 -2213.3373 -3384.417 3384.417
|
|
2210 1.6808426e-12 -2213.3373 -2213.3373 -3384.417 3384.417
|
|
2220 1.8428292e-11 -2213.3373 -2213.3373 -3384.4168 3384.4168
|
|
2230 8.9954882e-11 -2213.3373 -2213.3373 -3384.4161 3384.4161
|
|
2240 4.8274871e-10 -2213.3373 -2213.3373 -3384.4121 3384.4121
|
|
2250 1.8868656e-09 -2213.3373 -2213.3373 -3384.3976 3384.3976
|
|
2260 8.694724e-09 -2213.3373 -2213.3373 -3384.3246 3384.3246
|
|
2270 2.7766233e-08 -2213.3373 -2213.3373 -3384.0792 3384.0792
|
|
2280 4.1843159e-08 -2213.3373 -2213.3373 -3383.1932 3383.1932
|
|
2290 4.6387714e-08 -2213.3373 -2213.3373 -3383.3667 3383.3667
|
|
2296 5.8150279e-08 -2213.3374 -2213.3374 -3383.6667 3383.6667
|
|
Loop time of 0.0933969 on 1 procs for 96 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3372901 -2213.33735158 -2213.33735685
|
|
Force two-norm initial, final = 0.0441143 0.00840237
|
|
Force max component initial, final = 0.00499624 0.00140068
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 96 96
|
|
|
|
Pair time (%) = 0.0850444 (91.057)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000775814 (0.830664)
|
|
Outpt time (%) = 0.000594854 (0.63691)
|
|
Other time (%) = 0.00698185 (7.47546)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2211.2138 -2211.2138 -3404.7166 3404.7166
|
|
2060 3.1592059e-08 -2211.2138 -2211.2138 -3404.7194 3404.7194
|
|
2070 3.4637482e-07 -2211.214 -2211.214 -3404.7479 3404.7479
|
|
2080 1.6909588e-06 -2211.2148 -2211.2148 -3404.8722 3404.8722
|
|
2090 9.0800115e-06 -2211.2193 -2211.2193 -3405.5525 3405.5525
|
|
2100 3.5569079e-05 -2211.2356 -2211.2356 -3408.009 3408.009
|
|
2110 0.00016584983 -2211.3149 -2211.3149 -3419.9305 3419.9305
|
|
2120 0.00055740232 -2211.5543 -2211.5543 -3454.8992 3454.8992
|
|
2130 0.001580225 -2212.1938 -2212.1938 -3530.6622 3530.6622
|
|
2140 0.002217678 -2212.9605 -2212.9605 -3413.1698 3413.1698
|
|
2150 3.3293749e-05 -2213.1855 -2213.1855 -3353.9454 3353.9454
|
|
2160 0.00018572333 -2213.2904 -2213.2904 -3409.6806 3409.6806
|
|
2170 0.00012995882 -2213.2992 -2213.2992 -3409.1134 3409.1134
|
|
2180 5.9430362e-06 -2213.3235 -2213.3235 -3403.2982 3403.2982
|
|
2190 1.2847988e-06 -2213.3288 -2213.3288 -3372.4834 3372.4834
|
|
2200 5.7780587e-06 -2213.332 -2213.332 -3391.0153 3391.0153
|
|
2210 9.3827692e-06 -2213.3366 -2213.3366 -3386.7712 3386.7712
|
|
2220 2.6712696e-08 -2213.3369 -2213.3369 -3382.6936 3382.6936
|
|
2230 3.2265295e-07 -2213.3371 -2213.3371 -3383.8604 3383.8604
|
|
2240 3.7688265e-07 -2213.3373 -2213.3373 -3383.9616 3383.9616
|
|
2250 2.5724425e-10 -2213.3373 -2213.3373 -3383.4758 3383.4758
|
|
Loop time of 0.194382 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2211.21379082 -2213.33732526 -2213.33732526
|
|
Force two-norm initial, final = 6.0479 0.0184086
|
|
Force max component initial, final = 2.83621 0.00230576
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.176021 (90.5544)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00164342 (0.845459)
|
|
Outpt time (%) = 0.00131798 (0.678035)
|
|
Other time (%) = 0.0153992 (7.92214)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.3373 -2213.3373 -3383.4758 3383.4758
|
|
2260 3.0817239e-13 -2213.3373 -2213.3373 -3383.4758 3383.4758
|
|
2270 3.3788898e-12 -2213.3373 -2213.3373 -3383.4758 3383.4758
|
|
2280 1.6497685e-11 -2213.3373 -2213.3373 -3383.4758 3383.4758
|
|
2290 8.8651088e-11 -2213.3373 -2213.3373 -3383.4756 3383.4756
|
|
2300 3.4831322e-10 -2213.3373 -2213.3373 -3383.4748 3383.4748
|
|
2310 1.6459762e-09 -2213.3373 -2213.3373 -3383.4708 3383.4708
|
|
2320 5.8503797e-09 -2213.3373 -2213.3373 -3383.4577 3383.4577
|
|
2330 2.0663283e-08 -2213.3373 -2213.3373 -3383.4155 3383.4155
|
|
2340 4.9797547e-08 -2213.3373 -2213.3373 -3383.4593 3383.4593
|
|
2350 3.0847899e-07 -2213.3372 -2213.3372 -3383.3819 3383.3819
|
|
2360 2.6174838e-05 -2213.3224 -2213.3224 -3382.3001 3382.3001
|
|
2370 0.0057647236 -2212.311 -2212.311 -3305.1228 3305.1228
|
|
2380 0.015915974 -2208.477 -2208.477 -2265.2107 2265.2107
|
|
2390 0.032567628 -2198.573 -2198.573 4493.3849 -4493.3849
|
|
2400 0.06968849 -2189.0555 -2189.0555 7672.4066 -7672.4066
|
|
2410 0.069034203 -2178.7449 -2178.7449 11516.352 -11516.352
|
|
2420 0.27103119 -2131.5583 -2131.5583 25234.501 -25234.501
|
|
2430 0.53533154 -2118.0772 -2118.0772 28784.195 -28784.195
|
|
2440 0.64011807 -2136.1716 -2136.1716 29161.325 -29161.325
|
|
2450 0.56582242 -2136.6673 -2136.6673 29399.894 -29399.894
|
|
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 =
|
|
-2213.33732526 -2136.85167371 -2136.66730382
|
|
Force two-norm initial, final = 0.0188891 24.3969
|
|
Force max component initial, final = 0.00238544 7.92386
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.204033 (86.3151)
|
|
Neigh time (%) = 0.0138628 (5.8646)
|
|
Comm time (%) = 0.00216842 (0.917336)
|
|
Outpt time (%) = 0.00135541 (0.573398)
|
|
Other time (%) = 0.014962 (6.32957)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1034 ave 1034 max 1034 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 13814 ave 13814 max 13814 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 13814
|
|
Ave neighs/atom = 27.0333
|
|
Neighbor list builds = 21
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2906 -2213.2906 -3390.0754 3390.0754
|
|
1960 3.651729e-10 -2213.2906 -2213.2906 -3390.0754 3390.0754
|
|
1970 4.0037477e-09 -2213.2906 -2213.2906 -3390.0754 3390.0754
|
|
1980 1.9545806e-08 -2213.2906 -2213.2906 -3390.0752 3390.0752
|
|
1990 1.0495491e-07 -2213.2906 -2213.2906 -3390.0743 3390.0743
|
|
2000 4.1113958e-07 -2213.2908 -2213.2908 -3390.0709 3390.0709
|
|
2010 1.9158282e-06 -2213.2917 -2213.2917 -3390.0476 3390.0476
|
|
2020 6.4003012e-06 -2213.2945 -2213.2945 -3389.8954 3389.8954
|
|
2030 1.5620479e-05 -2213.3005 -2213.3005 -3388.2297 3388.2297
|
|
2040 1.8208142e-05 -2213.308 -2213.308 -3386.632 3386.632
|
|
2050 3.1177788e-05 -2213.324 -2213.324 -3382.9207 3382.9207
|
|
2060 4.3863516e-06 -2213.3328 -2213.3328 -3383.2332 3383.2332
|
|
2070 7.3361772e-07 -2213.3333 -2213.3333 -3382.7952 3382.7952
|
|
2080 3.1582813e-06 -2213.3346 -2213.3346 -3383.0258 3383.0258
|
|
2090 7.0725071e-09 -2213.3369 -2213.3369 -3383.1756 3383.1756
|
|
2100 3.1673809e-08 -2213.337 -2213.337 -3383.204 3383.204
|
|
2110 2.9362402e-07 -2213.3372 -2213.3372 -3383.3038 3383.3038
|
|
2120 1.318248e-08 -2213.3373 -2213.3373 -3383.3765 3383.3765
|
|
2130 5.729238e-09 -2213.3373 -2213.3373 -3383.383 3383.383
|
|
2140 3.2658009e-08 -2213.3373 -2213.3373 -3383.3858 3383.3858
|
|
2147 7.906804e-08 -2213.3373 -2213.3373 -3383.3953 3383.3953
|
|
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 =
|
|
-2213.29056649 -2213.3373355 -2213.33734049
|
|
Force two-norm initial, final = 0.650227 0.00694553
|
|
Force max component initial, final = 0.0796246 0.000550358
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 197 197
|
|
|
|
Pair time (%) = 0.175868 (90.2044)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161266 (0.827151)
|
|
Outpt time (%) = 0.00132537 (0.679795)
|
|
Other time (%) = 0.01616 (8.28863)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3953 3383.3953
|
|
2148 3.3786058e-16 -2213.3373 -2213.3373 -3383.3953 3383.3953
|
|
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 =
|
|
-2213.33734049 -2213.33734049 -2213.33734049
|
|
Force two-norm initial, final = 0.00694553 0.00694553
|
|
Force max component initial, final = 0.000550358 0.000550358
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191092 (89.5531)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.748603)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000206947 (9.69832)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2909 -2213.2909 -3389.7978 3389.7978
|
|
2010 3.2066786e-10 -2213.2909 -2213.2909 -3389.7978 3389.7978
|
|
2020 3.5159604e-09 -2213.2909 -2213.2909 -3389.7977 3389.7977
|
|
2030 1.7168596e-08 -2213.2909 -2213.2909 -3389.7972 3389.7972
|
|
2040 9.2300872e-08 -2213.291 -2213.291 -3389.7946 3389.7946
|
|
2050 3.6336204e-07 -2213.2911 -2213.2911 -3389.7853 3389.7853
|
|
2060 1.7311147e-06 -2213.292 -2213.292 -3389.7392 3389.7392
|
|
2070 6.2727929e-06 -2213.2946 -2213.2946 -3389.5972 3389.5972
|
|
2080 1.8547814e-05 -2213.3024 -2213.3024 -3388.9821 3388.9821
|
|
2090 2.13837e-05 -2213.3116 -2213.3116 -3387.6948 3387.6948
|
|
2100 4.2544604e-05 -2213.3315 -2213.3315 -3383.7238 3383.7238
|
|
2110 4.1347986e-06 -2213.3341 -2213.3341 -3381.5687 3381.5687
|
|
2120 6.6709458e-07 -2213.3348 -2213.3348 -3382.1498 3382.1498
|
|
2130 2.3359417e-06 -2213.336 -2213.336 -3382.7819 3382.7819
|
|
2140 7.5504139e-08 -2213.3369 -2213.3369 -3383.1542 3383.1542
|
|
2150 3.305474e-08 -2213.337 -2213.337 -3383.275 3383.275
|
|
2160 2.6240495e-07 -2213.3371 -2213.3371 -3383.2464 3383.2464
|
|
2170 1.769359e-09 -2213.3373 -2213.3373 -3383.4083 3383.4083
|
|
2180 1.922601e-09 -2213.3373 -2213.3373 -3383.4205 3383.4205
|
|
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 =
|
|
-2213.29091085 -2213.33733794 -2213.33733826
|
|
Force two-norm initial, final = 0.609316 0.00824906
|
|
Force max component initial, final = 0.0610932 0.000710472
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 180 180
|
|
|
|
Pair time (%) = 0.158335 (90.3399)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00147915 (0.843945)
|
|
Outpt time (%) = 0.00111341 (0.635271)
|
|
Other time (%) = 0.0143383 (8.18085)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4205 3383.4205
|
|
2181 4.7657899e-16 -2213.3373 -2213.3373 -3383.4205 3383.4205
|
|
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 =
|
|
-2213.33733826 -2213.33733826 -2213.33733826
|
|
Force two-norm initial, final = 0.00824906 0.00824906
|
|
Force max component initial, final = 0.000710472 0.000710472
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184822 (89.0318)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.723556)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000212669 (10.2446)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2901 -2213.2901 -3389.3146 3389.3146
|
|
2060 3.460926e-10 -2213.2901 -2213.2901 -3389.3146 3389.3146
|
|
2070 3.7947351e-09 -2213.2901 -2213.2901 -3389.3146 3389.3146
|
|
2080 1.8529979e-08 -2213.2902 -2213.2902 -3389.3144 3389.3144
|
|
2090 9.9623189e-08 -2213.2902 -2213.2902 -3389.3136 3389.3136
|
|
2100 3.9223446e-07 -2213.2904 -2213.2904 -3389.3107 3389.3107
|
|
2110 1.8696809e-06 -2213.2913 -2213.2913 -3389.2969 3389.2969
|
|
2120 6.7794474e-06 -2213.2941 -2213.2941 -3389.2643 3389.2643
|
|
2130 1.9732523e-05 -2213.3024 -2213.3024 -3389.0349 3389.0349
|
|
2140 2.0551364e-05 -2213.3112 -2213.3112 -3387.6796 3387.6796
|
|
2150 4.2145593e-05 -2213.3312 -2213.3312 -3384.0208 3384.0208
|
|
2160 4.4584066e-06 -2213.3344 -2213.3344 -3381.4464 3381.4464
|
|
2170 6.6757504e-07 -2213.335 -2213.335 -3382.131 3382.131
|
|
2180 2.0667569e-06 -2213.3361 -2213.3361 -3382.9055 3382.9055
|
|
2190 7.3315977e-08 -2213.337 -2213.337 -3383.1794 3383.1794
|
|
2200 2.5504737e-08 -2213.337 -2213.337 -3383.3151 3383.3151
|
|
2210 1.5187303e-07 -2213.3371 -2213.3371 -3383.3065 3383.3065
|
|
2220 3.8780381e-09 -2213.3373 -2213.3373 -3383.4232 3383.4232
|
|
2230 6.1863933e-09 -2213.3373 -2213.3373 -3383.4615 3383.4615
|
|
2240 2.67284e-08 -2213.3373 -2213.3373 -3383.419 3383.419
|
|
2243 4.519497e-08 -2213.3373 -2213.3373 -3383.4135 3383.4135
|
|
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 =
|
|
-2213.29014076 -2213.33731919 -2213.33732348
|
|
Force two-norm initial, final = 0.633011 0.00944827
|
|
Force max component initial, final = 0.0711637 0.000739614
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 193 193
|
|
|
|
Pair time (%) = 0.171698 (90.658)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0015645 (0.826071)
|
|
Outpt time (%) = 0.00125265 (0.66141)
|
|
Other time (%) = 0.0148757 (7.85447)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4135 3383.4135
|
|
2244 6.3250958e-16 -2213.3373 -2213.3373 -3383.4135 3383.4135
|
|
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 =
|
|
-2213.33732348 -2213.33732348 -2213.33732348
|
|
Force two-norm initial, final = 0.00950321 0.00950321
|
|
Force max component initial, final = 0.000796293 0.000796293
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00189972 (89.3474)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.740076)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000210762 (9.91254)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2785 -2213.2785 -3393.1909 3393.1909
|
|
2010 1.824878e-10 -2213.2785 -2213.2785 -3393.1909 3393.1909
|
|
2020 2.0008411e-09 -2213.2785 -2213.2785 -3393.1904 3393.1904
|
|
2030 9.7689717e-09 -2213.2785 -2213.2785 -3393.1885 3393.1885
|
|
2040 5.2488274e-08 -2213.2785 -2213.2785 -3393.1779 3393.1779
|
|
2050 2.060903e-07 -2213.2786 -2213.2786 -3393.1391 3393.1391
|
|
2060 9.7152356e-07 -2213.2791 -2213.2791 -3392.9418 3392.9418
|
|
2070 3.3942683e-06 -2213.2805 -2213.2805 -3392.2528 3392.2528
|
|
2080 1.1165186e-05 -2213.2852 -2213.2852 -3389.2669 3389.2669
|
|
2090 2.3898872e-05 -2213.2951 -2213.2951 -3387.6856 3387.6856
|
|
2100 6.1600129e-05 -2213.3236 -2213.3236 -3383.4076 3383.4076
|
|
2110 1.231791e-06 -2213.3359 -2213.3359 -3380.8529 3380.8529
|
|
2120 4.1335529e-07 -2213.337 -2213.337 -3383.3903 3383.3903
|
|
2130 4.2457758e-08 -2213.337 -2213.337 -3383.2675 3383.2675
|
|
2140 2.2244875e-07 -2213.3371 -2213.3371 -3383.3553 3383.3553
|
|
2150 3.7477531e-07 -2213.3373 -2213.3373 -3383.3954 3383.3954
|
|
2160 8.6401851e-10 -2213.3373 -2213.3373 -3383.3904 3383.3904
|
|
2170 2.0713192e-08 -2213.3373 -2213.3373 -3383.4082 3383.4082
|
|
2174 4.2374264e-08 -2213.3373 -2213.3373 -3383.4046 3383.4046
|
|
Loop time of 0.168255 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27845984 -2213.33733672 -2213.3373405
|
|
Force two-norm initial, final = 0.459655 0.00967851
|
|
Force max component initial, final = 0.0415206 0.000900576
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.152963 (90.9113)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141072 (0.838443)
|
|
Outpt time (%) = 0.00111938 (0.665285)
|
|
Other time (%) = 0.0127621 (7.58495)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3373 -2213.3373 -3383.4046 3383.4046
|
|
2175 5.8833361e-16 -2213.3373 -2213.3373 -3383.4046 3383.4046
|
|
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 =
|
|
-2213.3373405 -2213.3373405 -2213.3373405
|
|
Force two-norm initial, final = 0.00916534 0.00916534
|
|
Force max component initial, final = 0.000823438 0.000823438
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (89.2566)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.827301)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000205755 (9.91612)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2917 -2213.2917 -3394.4876 3394.4876
|
|
2060 1.7474194e-10 -2213.2917 -2213.2917 -3394.4876 3394.4876
|
|
2070 1.9159121e-09 -2213.2917 -2213.2917 -3394.4868 3394.4868
|
|
2080 9.3542556e-09 -2213.2917 -2213.2917 -3394.4836 3394.4836
|
|
2090 5.0258828e-08 -2213.2918 -2213.2918 -3394.4657 3394.4657
|
|
2100 1.9731035e-07 -2213.2919 -2213.2919 -3394.4008 3394.4008
|
|
2110 9.2968524e-07 -2213.2923 -2213.2923 -3394.0728 3394.0728
|
|
2120 3.2385544e-06 -2213.2937 -2213.2937 -3392.9571 3392.9571
|
|
2130 1.0503971e-05 -2213.2982 -2213.2982 -3388.5691 3388.5691
|
|
2140 2.0915586e-05 -2213.3068 -2213.3068 -3387.3528 3387.3528
|
|
2150 4.0721384e-05 -2213.3259 -2213.3259 -3383.3665 3383.3665
|
|
2160 2.2924418e-06 -2213.3338 -2213.3338 -3382.6432 3382.6432
|
|
2170 5.0935578e-07 -2213.3342 -2213.3342 -3382.7258 3382.7258
|
|
2180 2.40135e-06 -2213.3354 -2213.3354 -3382.9334 3382.9334
|
|
2190 1.144471e-08 -2213.3371 -2213.3371 -3384.0026 3384.0026
|
|
2200 2.6677816e-08 -2213.3372 -2213.3372 -3383.4475 3383.4475
|
|
2210 1.7126415e-07 -2213.3373 -2213.3373 -3383.3822 3383.3822
|
|
2220 1.5158237e-08 -2213.3374 -2213.3374 -3383.496 3383.496
|
|
2221 1.8077668e-08 -2213.3374 -2213.3374 -3383.4464 3383.4464
|
|
Loop time of 0.166323 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29174102 -2213.3373518 -2213.3373531
|
|
Force two-norm initial, final = 0.449794 0.00710741
|
|
Force max component initial, final = 0.0562533 0.000547492
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.150525 (90.5018)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136876 (0.822954)
|
|
Outpt time (%) = 0.00113058 (0.67975)
|
|
Other time (%) = 0.0132983 (7.99545)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4464 3383.4464
|
|
2222 3.5379307e-16 -2213.3374 -2213.3374 -3383.4464 3383.4464
|
|
Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373531 -2213.3373531 -2213.3373531
|
|
Force two-norm initial, final = 0.00710741 0.00710741
|
|
Force max component initial, final = 0.000547492 0.000547492
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.6846)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.739286)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197649 (9.57607)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2912 -2213.2912 -3393.6683 3393.6683
|
|
2110 1.7876869e-10 -2213.2912 -2213.2912 -3393.6682 3393.6682
|
|
2120 1.9600654e-09 -2213.2912 -2213.2912 -3393.6676 3393.6676
|
|
2130 9.5698993e-09 -2213.2912 -2213.2912 -3393.665 3393.665
|
|
2140 5.1419437e-08 -2213.2912 -2213.2912 -3393.6507 3393.6507
|
|
2150 2.0189651e-07 -2213.2913 -2213.2913 -3393.5984 3393.5984
|
|
2160 9.5197559e-07 -2213.2917 -2213.2917 -3393.3343 3393.3343
|
|
2170 3.324579e-06 -2213.2932 -2213.2932 -3392.4297 3392.4297
|
|
2180 1.0885465e-05 -2213.2978 -2213.2978 -3388.7637 3388.7637
|
|
2190 2.1320267e-05 -2213.3066 -2213.3066 -3387.335 3387.335
|
|
2200 4.1402763e-05 -2213.3259 -2213.3259 -3383.4026 3383.4026
|
|
2210 2.1951565e-06 -2213.3339 -2213.3339 -3382.6956 3382.6956
|
|
2220 7.4475869e-07 -2213.3345 -2213.3345 -3382.75 3382.75
|
|
2230 2.0975945e-06 -2213.3355 -2213.3355 -3382.9567 3382.9567
|
|
2240 1.8199317e-07 -2213.3368 -2213.3368 -3382.7386 3382.7386
|
|
2250 5.7206685e-08 -2213.3369 -2213.3369 -3383.4149 3383.4149
|
|
2260 3.6222721e-07 -2213.3371 -2213.3371 -3383.3461 3383.3461
|
|
2270 5.5908564e-07 -2213.3373 -2213.3373 -3383.5981 3383.5981
|
|
2274 3.80495e-08 -2213.3373 -2213.3373 -3383.4198 3383.4198
|
|
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 =
|
|
-2213.29115939 -2213.33732842 -2213.33733322
|
|
Force two-norm initial, final = 0.454947 0.00993767
|
|
Force max component initial, final = 0.0602367 0.00110121
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.156205 (90.4019)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00142288 (0.823479)
|
|
Outpt time (%) = 0.00114012 (0.659832)
|
|
Other time (%) = 0.0140214 (8.11475)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3373 -2213.3373 -3383.4198 3383.4198
|
|
2280 2.7758269e-14 -2213.3373 -2213.3373 -3383.4198 3383.4198
|
|
2290 4.2694666e-13 -2213.3373 -2213.3373 -3383.4198 3383.4198
|
|
2300 2.769883e-12 -2213.3373 -2213.3373 -3383.4198 3383.4198
|
|
2310 1.3670549e-11 -2213.3373 -2213.3373 -3383.4197 3383.4197
|
|
2320 6.2665913e-11 -2213.3373 -2213.3373 -3383.4194 3383.4194
|
|
2330 2.6810108e-10 -2213.3373 -2213.3373 -3383.418 3383.418
|
|
2340 1.1361783e-09 -2213.3373 -2213.3373 -3383.4123 3383.4123
|
|
2342 1.46119e-09 -2213.3373 -2213.3373 -3383.4102 3383.4102
|
|
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 =
|
|
-2213.33733322 -2213.33733379 -2213.33733387
|
|
Force two-norm initial, final = 0.0104926 0.00999115
|
|
Force max component initial, final = 0.00112799 0.00102114
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 68 68
|
|
|
|
Pair time (%) = 0.0613608 (90.3533)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000541449 (0.797279)
|
|
Outpt time (%) = 0.000460148 (0.677564)
|
|
Other time (%) = 0.00554967 (8.17184)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2844 -2213.2844 -3387.3386 3387.3386
|
|
2060 9.3878468e-11 -2213.2844 -2213.2844 -3387.3386 3387.3386
|
|
2070 1.0293359e-09 -2213.2844 -2213.2844 -3387.3387 3387.3387
|
|
2080 5.026312e-09 -2213.2844 -2213.2844 -3387.3392 3387.3392
|
|
2090 2.7025171e-08 -2213.2844 -2213.2844 -3387.3415 3387.3415
|
|
2100 1.0638908e-07 -2213.2845 -2213.2845 -3387.3501 3387.3501
|
|
2110 5.0814473e-07 -2213.2847 -2213.2847 -3387.3921 3387.3921
|
|
2120 1.8591506e-06 -2213.2855 -2213.2855 -3387.5192 3387.5192
|
|
2130 7.6172543e-06 -2213.289 -2213.289 -3387.7802 3387.7802
|
|
2140 2.2551443e-05 -2213.2984 -2213.2984 -3386.6432 3386.6432
|
|
2150 6.5445278e-05 -2213.3262 -2213.3262 -3384.4524 3384.4524
|
|
2160 3.9849814e-07 -2213.3367 -2213.3367 -3383.6254 3383.6254
|
|
2170 7.9081604e-08 -2213.3369 -2213.3369 -3383.832 3383.832
|
|
2180 3.4266111e-07 -2213.337 -2213.337 -3383.7717 3383.7717
|
|
2190 5.385667e-09 -2213.3374 -2213.3374 -3383.6123 3383.6123
|
|
2200 1.1469665e-08 -2213.3374 -2213.3374 -3383.3136 3383.3136
|
|
2210 1.9623963e-09 -2213.3374 -2213.3374 -3383.4077 3383.4077
|
|
2211 2.4403601e-09 -2213.3374 -2213.3374 -3383.3976 3383.3976
|
|
Loop time of 0.161481 on 1 procs for 161 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28441421 -2213.33737984 -2213.33738006
|
|
Force two-norm initial, final = 0.329684 0.00607163
|
|
Force max component initial, final = 0.0290021 0.000593323
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 161 161
|
|
|
|
Pair time (%) = 0.145187 (89.9098)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00138664 (0.858704)
|
|
Outpt time (%) = 0.00106454 (0.659235)
|
|
Other time (%) = 0.0138426 (8.57227)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3976 3383.3976
|
|
2212 2.5818811e-16 -2213.3374 -2213.3374 -3383.3976 3383.3976
|
|
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 =
|
|
-2213.33738006 -2213.33738006 -2213.33738006
|
|
Force two-norm initial, final = 0.00607163 0.00607163
|
|
Force max component initial, final = 0.000593323 0.000593323
|
|
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 (%) = 1.81198e-05 (0.87246)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000208616 (10.0448)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3114 -2213.3114 -3386.639 3386.639
|
|
2110 9.8846075e-11 -2213.3114 -2213.3114 -3386.639 3386.639
|
|
2120 1.08377e-09 -2213.3114 -2213.3114 -3386.639 3386.639
|
|
2130 5.2913372e-09 -2213.3115 -2213.3115 -3386.6391 3386.6391
|
|
2140 2.8428064e-08 -2213.3115 -2213.3115 -3386.6392 3386.6392
|
|
2150 1.1157494e-07 -2213.3115 -2213.3115 -3386.6398 3386.6398
|
|
2160 5.2520582e-07 -2213.3118 -2213.3118 -3386.6416 3386.6416
|
|
2170 1.8192449e-06 -2213.3126 -2213.3126 -3386.6321 3386.6321
|
|
2180 5.7986907e-06 -2213.3151 -2213.3151 -3386.3651 3386.3651
|
|
2190 1.2072984e-05 -2213.32 -2213.32 -3385.594 3385.594
|
|
2200 2.6754459e-05 -2213.3317 -2213.3317 -3383.6442 3383.6442
|
|
2210 6.4254822e-07 -2213.3369 -2213.3369 -3382.5076 3382.5076
|
|
2220 8.873024e-08 -2213.3371 -2213.3371 -3383.1022 3383.1022
|
|
2230 2.7449183e-07 -2213.3373 -2213.3373 -3383.2303 3383.2303
|
|
2240 6.5785719e-09 -2213.3374 -2213.3374 -3383.3927 3383.3927
|
|
2250 6.7833739e-09 -2213.3374 -2213.3374 -3383.4835 3383.4835
|
|
2259 1.6691116e-08 -2213.3374 -2213.3374 -3383.4165 3383.4165
|
|
Loop time of 0.157415 on 1 procs for 159 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31144909 -2213.33738148 -2213.33738297
|
|
Force two-norm initial, final = 0.338295 0.00439504
|
|
Force max component initial, final = 0.0488133 0.000424987
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 159 159
|
|
|
|
Pair time (%) = 0.142182 (90.3229)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00138593 (0.880428)
|
|
Outpt time (%) = 0.00100446 (0.638095)
|
|
Other time (%) = 0.0128429 (8.15861)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4165 3383.4165
|
|
2260 1.3528595e-16 -2213.3374 -2213.3374 -3383.4165 3383.4165
|
|
Loop time of 0.00220013 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738297 -2213.33738297 -2213.33738297
|
|
Force two-norm initial, final = 0.00439504 0.00439504
|
|
Force max component initial, final = 0.000424987 0.000424987
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198293 (90.1279)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.715215)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000201464 (9.15691)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3114 -2213.3114 -3384.5026 3384.5026
|
|
2160 1.0972457e-10 -2213.3114 -2213.3114 -3384.5026 3384.5026
|
|
2170 1.2030328e-09 -2213.3114 -2213.3114 -3384.503 3384.503
|
|
2180 5.8733654e-09 -2213.3114 -2213.3114 -3384.5047 3384.5047
|
|
2190 3.1547647e-08 -2213.3115 -2213.3115 -3384.514 3384.514
|
|
2200 1.237105e-07 -2213.3115 -2213.3115 -3384.5479 3384.5479
|
|
2210 5.7979069e-07 -2213.3118 -2213.3118 -3384.716 3384.716
|
|
2220 1.9771858e-06 -2213.3126 -2213.3126 -3385.2517 3385.2517
|
|
2230 5.8900337e-06 -2213.3152 -2213.3152 -3386.8229 3386.8229
|
|
2240 1.2507253e-05 -2213.3203 -2213.3203 -3385.8978 3385.8978
|
|
2250 2.5918202e-05 -2213.3318 -2213.3318 -3383.3426 3383.3426
|
|
2260 1.8884838e-06 -2213.3363 -2213.3363 -3382.9134 3382.9134
|
|
2270 2.8231445e-07 -2213.3364 -2213.3364 -3382.8024 3382.8024
|
|
2280 8.8818983e-07 -2213.3368 -2213.3368 -3382.9757 3382.9757
|
|
2290 1.1622235e-06 -2213.3372 -2213.3372 -3382.6888 3382.6888
|
|
2300 1.1533647e-08 -2213.3373 -2213.3373 -3383.504 3383.504
|
|
2310 7.9267255e-08 -2213.3374 -2213.3374 -3383.5166 3383.5166
|
|
2317 1.9206956e-09 -2213.3374 -2213.3374 -3383.3738 3383.3738
|
|
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 =
|
|
-2213.31143773 -2213.33737163 -2213.33737201
|
|
Force two-norm initial, final = 0.356424 0.00583932
|
|
Force max component initial, final = 0.0387665 0.000487813
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 167 167
|
|
|
|
Pair time (%) = 0.148154 (90.6767)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00134397 (0.822567)
|
|
Outpt time (%) = 0.00105882 (0.648043)
|
|
Other time (%) = 0.0128303 (7.85269)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3738 3383.3738
|
|
2318 2.3880939e-16 -2213.3374 -2213.3374 -3383.3738 3383.3738
|
|
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 =
|
|
-2213.33737201 -2213.33737201 -2213.33737201
|
|
Force two-norm initial, final = 0.00583932 0.00583932
|
|
Force max component initial, final = 0.000487813 0.000487813
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018518 (89.1938)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.815342)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000207424 (9.99081)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2911 -2213.2911 -3386.1544 3386.1544
|
|
2110 7.3831588e-11 -2213.2911 -2213.2911 -3386.1544 3386.1544
|
|
2120 8.0953052e-10 -2213.2911 -2213.2911 -3386.1545 3386.1545
|
|
2130 3.9529683e-09 -2213.2911 -2213.2911 -3386.1549 3386.1549
|
|
2140 2.1253812e-08 -2213.2912 -2213.2912 -3386.1571 3386.1571
|
|
2150 8.3659074e-08 -2213.2912 -2213.2912 -3386.165 3386.165
|
|
2160 3.9948484e-07 -2213.2914 -2213.2914 -3386.2042 3386.2042
|
|
2170 1.4588716e-06 -2213.292 -2213.292 -3386.3287 3386.3287
|
|
2180 6.0029447e-06 -2213.2948 -2213.2948 -3386.7007 3386.7007
|
|
2190 1.7980671e-05 -2213.3025 -2213.3025 -3386.2304 3386.2304
|
|
2200 5.4310512e-05 -2213.3249 -2213.3249 -3384.4849 3384.4849
|
|
2210 4.3750248e-07 -2213.3368 -2213.3368 -3383.273 3383.273
|
|
2220 1.7992773e-07 -2213.337 -2213.337 -3383.4872 3383.4872
|
|
2230 6.7888062e-07 -2213.3372 -2213.3372 -3383.524 3383.524
|
|
2240 2.1596709e-08 -2213.3372 -2213.3372 -3383.5471 3383.5471
|
|
2250 2.2191894e-08 -2213.3373 -2213.3373 -3383.5583 3383.5583
|
|
2260 1.2832042e-07 -2213.3373 -2213.3373 -3383.5494 3383.5494
|
|
2267 3.4543387e-09 -2213.3374 -2213.3374 -3383.5199 3383.5199
|
|
Loop time of 0.16148 on 1 procs for 167 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29114123 -2213.33736358 -2213.33736434
|
|
Force two-norm initial, final = 0.292372 0.00911361
|
|
Force max component initial, final = 0.0269889 0.000736877
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 167 167
|
|
|
|
Pair time (%) = 0.146557 (90.7588)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135565 (0.839515)
|
|
Outpt time (%) = 0.00105166 (0.651266)
|
|
Other time (%) = 0.0125153 (7.75038)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.5199 3383.5199
|
|
2268 6.1142256e-16 -2213.3374 -2213.3374 -3383.5199 3383.5199
|
|
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 =
|
|
-2213.33736434 -2213.33736434 -2213.33736434
|
|
Force two-norm initial, final = 0.00934346 0.00934346
|
|
Force max component initial, final = 0.000803747 0.000803747
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184703 (89.0972)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.770558)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000210047 (10.1323)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3151 -2213.3151 -3383.8638 3383.8638
|
|
2160 4.3960528e-11 -2213.3151 -2213.3151 -3383.8638 3383.8638
|
|
2170 4.8200801e-10 -2213.3151 -2213.3151 -3383.8639 3383.8639
|
|
2180 2.3536638e-09 -2213.3151 -2213.3151 -3383.8644 3383.8644
|
|
2190 1.2655047e-08 -2213.3151 -2213.3151 -3383.8669 3383.8669
|
|
2200 4.9811956e-08 -2213.3151 -2213.3151 -3383.876 3383.876
|
|
2210 2.3790332e-07 -2213.3152 -2213.3152 -3383.9212 3383.9212
|
|
2220 8.6797118e-07 -2213.3156 -2213.3156 -3384.0668 3384.0668
|
|
2230 3.5478175e-06 -2213.3173 -2213.3173 -3384.5343 3384.5343
|
|
2240 1.025283e-05 -2213.3216 -2213.3216 -3384.2359 3384.2359
|
|
2250 2.7734399e-05 -2213.3332 -2213.3332 -3384.0896 3384.0896
|
|
2260 1.5194387e-07 -2213.337 -2213.337 -3383.7369 3383.7369
|
|
2270 1.9310456e-08 -2213.3372 -2213.3372 -3383.6285 3383.6285
|
|
2280 1.098617e-08 -2213.3372 -2213.3372 -3383.7059 3383.7059
|
|
2290 8.4398988e-08 -2213.3373 -2213.3373 -3383.5694 3383.5694
|
|
2300 1.9377577e-07 -2213.3374 -2213.3374 -3383.3857 3383.3857
|
|
2307 2.1471013e-08 -2213.3374 -2213.3374 -3383.3578 3383.3578
|
|
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 =
|
|
-2213.31507142 -2213.33738291 -2213.33738516
|
|
Force two-norm initial, final = 0.225604 0.00405008
|
|
Force max component initial, final = 0.0177168 0.000335383
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 157 157
|
|
|
|
Pair time (%) = 0.138287 (90.483)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00126386 (0.826958)
|
|
Outpt time (%) = 0.000985622 (0.644906)
|
|
Other time (%) = 0.0122955 (8.0451)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3578 3383.3578
|
|
2308 1.1488233e-16 -2213.3374 -2213.3374 -3383.3578 3383.3578
|
|
Loop time of 0.00214601 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738516 -2213.33738516 -2213.33738516
|
|
Force two-norm initial, final = 0.00405008 0.00405008
|
|
Force max component initial, final = 0.000335383 0.000335383
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019331 (90.0789)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.40667e-05 (0.655483)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198841 (9.26564)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3127 -2213.3127 -3381.0479 3381.0479
|
|
2210 8.2981786e-11 -2213.3127 -2213.3127 -3381.048 3381.048
|
|
2220 9.0983593e-10 -2213.3127 -2213.3127 -3381.0486 3381.0486
|
|
2230 4.4422473e-09 -2213.3127 -2213.3127 -3381.0512 3381.0512
|
|
2240 2.386978e-08 -2213.3127 -2213.3127 -3381.0652 3381.0652
|
|
2250 9.3733391e-08 -2213.3127 -2213.3127 -3381.1163 3381.1163
|
|
2260 4.4243413e-07 -2213.3129 -2213.3129 -3381.3712 3381.3712
|
|
2270 1.546971e-06 -2213.3136 -2213.3136 -3382.1996 3382.1996
|
|
2280 5.1963351e-06 -2213.3159 -2213.3159 -3384.9227 3384.9227
|
|
2290 1.2047587e-05 -2213.3209 -2213.3209 -3384.348 3384.348
|
|
2300 2.7812234e-05 -2213.3329 -2213.3329 -3383.786 3383.786
|
|
2310 6.4273356e-07 -2213.3369 -2213.3369 -3383.8684 3383.8684
|
|
2320 1.0819724e-07 -2213.337 -2213.337 -3383.7437 3383.7437
|
|
2330 2.6238844e-07 -2213.3372 -2213.3372 -3383.7512 3383.7512
|
|
2340 4.6564453e-07 -2213.3373 -2213.3373 -3383.3777 3383.3777
|
|
2350 5.9216594e-09 -2213.3374 -2213.3374 -3383.3398 3383.3398
|
|
2357 1.8518435e-08 -2213.3374 -2213.3374 -3383.3695 3383.3695
|
|
Loop time of 0.154385 on 1 procs for 157 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31267372 -2213.33737677 -2213.33737867
|
|
Force two-norm initial, final = 0.309961 0.00716295
|
|
Force max component initial, final = 0.0625706 0.000562822
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 157 157
|
|
|
|
Pair time (%) = 0.139282 (90.2174)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00126457 (0.819104)
|
|
Outpt time (%) = 0.00098753 (0.639655)
|
|
Other time (%) = 0.0128508 (8.32385)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3695 3383.3695
|
|
2358 3.5934347e-16 -2213.3374 -2213.3374 -3383.3695 3383.3695
|
|
Loop time of 0.00209689 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737867 -2213.33737867 -2213.33737867
|
|
Force two-norm initial, final = 0.00716295 0.00716295
|
|
Force max component initial, final = 0.000562822 0.000562822
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (88.2774)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.750426)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000230074 (10.9721)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2676 -2213.2676 -3389.2515 3389.2515
|
|
2160 1.4114021e-10 -2213.2676 -2213.2676 -3389.2515 3389.2515
|
|
2170 1.5475243e-09 -2213.2676 -2213.2676 -3389.2516 3389.2516
|
|
2180 7.5562785e-09 -2213.2676 -2213.2676 -3389.2519 3389.2519
|
|
2190 4.061766e-08 -2213.2676 -2213.2676 -3389.2536 3389.2536
|
|
2200 1.597317e-07 -2213.2677 -2213.2677 -3389.2598 3389.2598
|
|
2210 7.591669e-07 -2213.2681 -2213.2681 -3389.2907 3389.2907
|
|
2220 2.7224674e-06 -2213.2693 -2213.2693 -3389.3913 3389.3913
|
|
2230 9.9816491e-06 -2213.2737 -2213.2737 -3389.7388 3389.7388
|
|
2240 1.7838504e-05 -2213.2814 -2213.2814 -3389.8418 3389.8418
|
|
2250 6.3481314e-05 -2213.3095 -2213.3095 -3385.923 3385.923
|
|
2260 1.1945892e-06 -2213.3336 -2213.3336 -3383.6774 3383.6774
|
|
2270 5.0511045e-07 -2213.3347 -2213.3347 -3383.7287 3383.7287
|
|
2280 1.5897698e-06 -2213.3358 -2213.3358 -3383.6752 3383.6752
|
|
2290 3.9282561e-08 -2213.3366 -2213.3366 -3383.5415 3383.5415
|
|
2300 2.7420195e-07 -2213.3368 -2213.3368 -3383.529 3383.529
|
|
2310 3.842969e-08 -2213.337 -2213.337 -3383.4187 3383.4187
|
|
2320 1.2637995e-07 -2213.3371 -2213.3371 -3383.4096 3383.4096
|
|
2330 7.6229373e-10 -2213.3372 -2213.3372 -3383.4168 3383.4168
|
|
2334 3.9969517e-09 -2213.3372 -2213.3372 -3383.4134 3383.4134
|
|
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 =
|
|
-2213.26760656 -2213.3371719 -2213.33717267
|
|
Force two-norm initial, final = 0.404241 0.00996929
|
|
Force max component initial, final = 0.0557971 0.000902703
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 184 184
|
|
|
|
Pair time (%) = 0.161681 (90.5589)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0015018 (0.841169)
|
|
Outpt time (%) = 0.00117898 (0.660356)
|
|
Other time (%) = 0.0141752 (7.93962)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3372 -2213.3372 -3383.4134 3383.4134
|
|
2340 7.9415389e-14 -2213.3372 -2213.3372 -3383.4134 3383.4134
|
|
2350 1.2214883e-12 -2213.3372 -2213.3372 -3383.4134 3383.4134
|
|
2360 7.9249671e-12 -2213.3372 -2213.3372 -3383.4134 3383.4134
|
|
2370 3.9121875e-11 -2213.3372 -2213.3372 -3383.4134 3383.4134
|
|
2380 1.795131e-10 -2213.3372 -2213.3372 -3383.4133 3383.4133
|
|
2390 7.7126492e-10 -2213.3372 -2213.3372 -3383.4133 3383.4133
|
|
2400 3.3251425e-09 -2213.3372 -2213.3372 -3383.4131 3383.4131
|
|
2410 1.3922334e-08 -2213.3372 -2213.3372 -3383.4127 3383.4127
|
|
2420 5.9800438e-08 -2213.3372 -2213.3372 -3383.4168 3383.4168
|
|
2430 2.6950324e-07 -2213.3371 -2213.3371 -3383.4256 3383.4256
|
|
2440 1.6729927e-06 -2213.3363 -2213.3363 -3383.5291 3383.5291
|
|
2450 5.7378871e-07 -2213.3362 -2213.3362 -3383.5006 3383.5006
|
|
2460 4.0478259e-07 -2213.3367 -2213.3367 -3383.3812 3383.3812
|
|
2470 1.0449163e-07 -2213.3367 -2213.3367 -3383.4255 3383.4255
|
|
2480 4.4169558e-07 -2213.3367 -2213.3367 -3383.5067 3383.5067
|
|
2490 2.6697089e-07 -2213.3365 -2213.3365 -3383.5605 3383.5605
|
|
2500 1.446647e-07 -2213.3365 -2213.3365 -3383.4447 3383.4447
|
|
2510 8.1367713e-07 -2213.3362 -2213.3362 -3383.3504 3383.3504
|
|
2520 1.1151972e-08 -2213.3358 -2213.3358 -3383.4701 3383.4701
|
|
2530 3.5350497e-07 -2213.3357 -2213.3357 -3383.674 3383.674
|
|
2534 9.5063105e-07 -2213.3353 -2213.3353 -3383.5696 3383.5696
|
|
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 =
|
|
-2213.33717267 -2213.33544921 -2213.33532729
|
|
Force two-norm initial, final = 0.0177475 0.0595529
|
|
Force max component initial, final = 0.0016626 0.00688675
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174728 (90.2234)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00158739 (0.819671)
|
|
Outpt time (%) = 0.00137925 (0.712195)
|
|
Other time (%) = 0.0159669 (8.24472)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3246 -2213.3246 -3382.2981 3382.2981
|
|
2210 6.3194393e-11 -2213.3246 -2213.3246 -3382.2981 3382.2981
|
|
2220 6.9287676e-10 -2213.3246 -2213.3246 -3382.2984 3382.2984
|
|
2230 3.3828429e-09 -2213.3246 -2213.3246 -3382.2997 3382.2997
|
|
2240 1.8174212e-08 -2213.3246 -2213.3246 -3382.3069 3382.3069
|
|
2250 7.1321133e-08 -2213.3246 -2213.3246 -3382.333 3382.333
|
|
2260 3.3560891e-07 -2213.3248 -2213.3248 -3382.4634 3382.4634
|
|
2270 1.1599313e-06 -2213.3253 -2213.3253 -3382.8899 3382.8899
|
|
2280 3.7393542e-06 -2213.327 -2213.327 -3384.3648 3384.3648
|
|
2290 7.9178309e-06 -2213.3302 -2213.3302 -3384.8025 3384.8025
|
|
2300 1.2218608e-05 -2213.3353 -2213.3353 -3383.2318 3383.2318
|
|
2310 7.252317e-07 -2213.337 -2213.337 -3382.9836 3382.9836
|
|
2320 1.5739686e-07 -2213.3372 -2213.3372 -3383.2143 3383.2143
|
|
2330 2.4181007e-07 -2213.3373 -2213.3373 -3383.24 3383.24
|
|
2340 4.1961648e-08 -2213.3373 -2213.3373 -3383.1839 3383.1839
|
|
2350 1.1280727e-08 -2213.3373 -2213.3373 -3383.229 3383.229
|
|
2360 4.3049188e-08 -2213.3374 -2213.3374 -3383.2913 3383.2913
|
|
2363 5.5096284e-08 -2213.3374 -2213.3374 -3383.3597 3383.3597
|
|
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 =
|
|
-2213.3245983 -2213.33737292 -2213.33737628
|
|
Force two-norm initial, final = 0.270492 0.00563105
|
|
Force max component initial, final = 0.0261 0.000501524
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.143062 (90.0871)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131345 (0.827088)
|
|
Outpt time (%) = 0.00105262 (0.662841)
|
|
Other time (%) = 0.013376 (8.42296)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3374 -2213.3374 -3383.3597 3383.3597
|
|
2364 2.2207779e-16 -2213.3374 -2213.3374 -3383.3597 3383.3597
|
|
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 =
|
|
-2213.33737628 -2213.33737628 -2213.33737628
|
|
Force two-norm initial, final = 0.00563105 0.00563105
|
|
Force max component initial, final = 0.000501524 0.000501524
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184464 (88.6864)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.767996)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000219345 (10.5456)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3232 -2213.3232 -3386.1307 3386.1307
|
|
2260 1.6348018e-10 -2213.3232 -2213.3232 -3386.1306 3386.1306
|
|
2270 1.7923965e-09 -2213.3232 -2213.3232 -3386.1302 3386.1302
|
|
2280 8.7502718e-09 -2213.3232 -2213.3232 -3386.1285 3386.1285
|
|
2290 4.6987876e-08 -2213.3232 -2213.3232 -3386.1187 3386.1187
|
|
2300 1.8406352e-07 -2213.3233 -2213.3233 -3386.0833 3386.0833
|
|
2310 8.5816904e-07 -2213.3237 -2213.3237 -3385.9047 3385.9047
|
|
2320 2.8611486e-06 -2213.3249 -2213.3249 -3385.3047 3385.3047
|
|
2330 7.0731523e-06 -2213.3279 -2213.3279 -3383.242 3383.242
|
|
2340 8.7004502e-06 -2213.3312 -2213.3312 -3385.2753 3385.2753
|
|
2350 1.0339899e-05 -2213.3353 -2213.3353 -3383.5426 3383.5426
|
|
2360 2.2741508e-06 -2213.3367 -2213.3367 -3382.9398 3382.9398
|
|
2370 2.7212495e-07 -2213.3369 -2213.3369 -3383.2332 3383.2332
|
|
2380 6.0727748e-07 -2213.3371 -2213.3371 -3383.3834 3383.3834
|
|
2390 8.2220246e-08 -2213.3373 -2213.3373 -3383.2167 3383.2167
|
|
2400 8.7460057e-09 -2213.3373 -2213.3373 -3383.4337 3383.4337
|
|
2410 4.7159775e-08 -2213.3373 -2213.3373 -3383.3972 3383.3972
|
|
2420 7.8740666e-08 -2213.3374 -2213.3374 -3383.5757 3383.5757
|
|
2430 9.0696212e-10 -2213.3374 -2213.3374 -3383.4408 3383.4408
|
|
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 =
|
|
-2213.32316369 -2213.3373865 -2213.33738669
|
|
Force two-norm initial, final = 0.435059 0.00521104
|
|
Force max component initial, final = 0.0495839 0.000411504
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 180 180
|
|
|
|
Pair time (%) = 0.158155 (90.0773)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145769 (0.830228)
|
|
Outpt time (%) = 0.00111961 (0.637676)
|
|
Other time (%) = 0.0148447 (8.45478)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4408 3383.4408
|
|
2431 1.9018439e-16 -2213.3374 -2213.3374 -3383.4408 3383.4408
|
|
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 =
|
|
-2213.33738669 -2213.33738669 -2213.33738669
|
|
Force two-norm initial, final = 0.00521104 0.00521104
|
|
Force max component initial, final = 0.000411504 0.000411504
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (89.056)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.711989)
|
|
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 -2213.2622 -2213.2622 -3390.6318 3390.6318
|
|
2210 1.7557626e-10 -2213.2622 -2213.2622 -3390.6318 3390.6318
|
|
2220 1.9251035e-09 -2213.2622 -2213.2622 -3390.6318 3390.6318
|
|
2230 9.4000981e-09 -2213.2622 -2213.2622 -3390.6321 3390.6321
|
|
2240 5.0533485e-08 -2213.2622 -2213.2622 -3390.6336 3390.6336
|
|
2250 1.9880015e-07 -2213.2623 -2213.2623 -3390.6391 3390.6391
|
|
2260 9.4646322e-07 -2213.2628 -2213.2628 -3390.6661 3390.6661
|
|
2270 3.4162071e-06 -2213.2643 -2213.2643 -3390.7469 3390.7469
|
|
2280 1.2864036e-05 -2213.2699 -2213.2699 -3390.8814 3390.8814
|
|
2290 2.5044409e-05 -2213.2802 -2213.2802 -3389.8892 3389.8892
|
|
2300 7.4252649e-05 -2213.3136 -2213.3136 -3385.3831 3385.3831
|
|
2310 6.8045844e-07 -2213.3344 -2213.3344 -3382.7109 3382.7109
|
|
2320 2.3539354e-07 -2213.3353 -2213.3353 -3382.9277 3382.9277
|
|
2330 9.4494297e-07 -2213.3359 -2213.3359 -3383.0004 3383.0004
|
|
2340 1.6466153e-06 -2213.337 -2213.337 -3383.3569 3383.3569
|
|
2350 2.856673e-08 -2213.3371 -2213.3371 -3383.4785 3383.4785
|
|
2360 7.5890215e-09 -2213.3371 -2213.3371 -3383.4158 3383.4158
|
|
2370 3.9935124e-08 -2213.3372 -2213.3372 -3383.4757 3383.4757
|
|
2378 9.6896813e-08 -2213.3372 -2213.3372 -3383.4435 3383.4435
|
|
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 =
|
|
-2213.26219973 -2213.33722105 -2213.33723122
|
|
Force two-norm initial, final = 0.450866 0.00943025
|
|
Force max component initial, final = 0.0607719 0.000856796
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 178 178
|
|
|
|
Pair time (%) = 0.156644 (90.64)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0014348 (0.830229)
|
|
Outpt time (%) = 0.00112176 (0.649091)
|
|
Other time (%) = 0.0136194 (7.88069)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3372 -2213.3372 -3383.4435 3383.4435
|
|
2380 7.2749272e-15 -2213.3372 -2213.3372 -3383.4435 3383.4435
|
|
2390 3.8171173e-13 -2213.3372 -2213.3372 -3383.4435 3383.4435
|
|
2400 3.5801066e-12 -2213.3372 -2213.3372 -3383.4435 3383.4435
|
|
2410 1.654901e-11 -2213.3372 -2213.3372 -3383.4435 3383.4435
|
|
2420 8.8186298e-11 -2213.3372 -2213.3372 -3383.4437 3383.4437
|
|
2430 3.4150094e-10 -2213.3372 -2213.3372 -3383.4442 3383.4442
|
|
2440 1.6559902e-09 -2213.3372 -2213.3372 -3383.4468 3383.4468
|
|
2450 6.1837376e-09 -2213.3372 -2213.3372 -3383.4545 3383.4545
|
|
2460 2.8284241e-08 -2213.3372 -2213.3372 -3383.4705 3383.4705
|
|
2470 1.0523647e-07 -2213.3372 -2213.3372 -3383.4629 3383.4629
|
|
2480 6.3282115e-07 -2213.3369 -2213.3369 -3383.4887 3383.4887
|
|
2490 1.3837192e-07 -2213.3365 -2213.3365 -3383.3838 3383.3838
|
|
2500 1.6611128e-06 -2213.337 -2213.337 -3383.7721 3383.7721
|
|
2510 6.0441629e-07 -2213.3367 -2213.3367 -3384.1521 3384.1521
|
|
2520 1.0025056e-08 -2213.3371 -2213.3371 -3383.216 3383.216
|
|
2530 3.653276e-08 -2213.3371 -2213.3371 -3383.4596 3383.4596
|
|
2540 2.0544129e-07 -2213.337 -2213.337 -3383.5376 3383.5376
|
|
2550 5.5203451e-09 -2213.337 -2213.337 -3383.2934 3383.2934
|
|
2560 8.0287408e-08 -2213.337 -2213.337 -3383.431 3383.431
|
|
2570 4.5315592e-07 -2213.3368 -2213.3368 -3383.4005 3383.4005
|
|
2578 1.3525202e-07 -2213.3359 -2213.3359 -3383.3922 3383.3922
|
|
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 =
|
|
-2213.33723122 -2213.3359111 -2213.33594886
|
|
Force two-norm initial, final = 0.0161147 0.0731073
|
|
Force max component initial, final = 0.00146062 0.00455653
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.178993 (90.3008)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00184774 (0.932174)
|
|
Outpt time (%) = 0.00139332 (0.702919)
|
|
Other time (%) = 0.0159845 (8.06409)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3227 -2213.3227 -3386.3184 3386.3184
|
|
2260 1.9449216e-10 -2213.3227 -2213.3227 -3386.3184 3386.3184
|
|
2270 2.132421e-09 -2213.3227 -2213.3227 -3386.3182 3386.3182
|
|
2280 1.041039e-08 -2213.3227 -2213.3227 -3386.3174 3386.3174
|
|
2290 5.590806e-08 -2213.3228 -2213.3228 -3386.313 3386.313
|
|
2300 2.1906846e-07 -2213.3229 -2213.3229 -3386.297 3386.297
|
|
2310 1.0231986e-06 -2213.3233 -2213.3233 -3386.2153 3386.2153
|
|
2320 3.4252619e-06 -2213.3248 -2213.3248 -3385.9275 3385.9275
|
|
2330 8.5545872e-06 -2213.3285 -2213.3285 -3384.7184 3384.7184
|
|
2340 5.2122274e-06 -2213.3305 -2213.3305 -3385.0647 3385.0647
|
|
2350 9.6390008e-06 -2213.3343 -2213.3343 -3383.2393 3383.2393
|
|
2360 1.317643e-06 -2213.3367 -2213.3367 -3381.8413 3381.8413
|
|
2370 2.1871348e-07 -2213.3372 -2213.3372 -3382.9938 3382.9938
|
|
2380 2.5433722e-07 -2213.3373 -2213.3373 -3383.2677 3383.2677
|
|
2390 3.9903952e-08 -2213.3373 -2213.3373 -3383.3029 3383.3029
|
|
2400 8.6505404e-09 -2213.3374 -2213.3374 -3383.3259 3383.3259
|
|
2410 2.8348834e-08 -2213.3374 -2213.3374 -3383.3548 3383.3548
|
|
2414 3.7212075e-08 -2213.3374 -2213.3374 -3383.375 3383.375
|
|
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 =
|
|
-2213.32272122 -2213.33737159 -2213.33737486
|
|
Force two-norm initial, final = 0.474533 0.00582722
|
|
Force max component initial, final = 0.0642965 0.00060412
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 164 164
|
|
|
|
Pair time (%) = 0.143911 (89.8834)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00133014 (0.830775)
|
|
Outpt time (%) = 0.00104809 (0.654613)
|
|
Other time (%) = 0.0138192 (8.63118)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.375 3383.375
|
|
2415 2.378205e-16 -2213.3374 -2213.3374 -3383.375 3383.375
|
|
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 =
|
|
-2213.33737486 -2213.33737486 -2213.33737486
|
|
Force two-norm initial, final = 0.00582722 0.00582722
|
|
Force max component initial, final = 0.00060412 0.00060412
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (89.1072)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.43051e-05 (0.689417)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000211716 (10.2034)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3112 -2213.3112 -3388.7247 3388.7247
|
|
2310 1.4841884e-10 -2213.3112 -2213.3112 -3388.7246 3388.7246
|
|
2320 1.6273165e-09 -2213.3112 -2213.3112 -3388.7243 3388.7243
|
|
2330 7.9455339e-09 -2213.3112 -2213.3112 -3388.7229 3388.7229
|
|
2340 4.2700568e-08 -2213.3112 -2213.3112 -3388.715 3388.715
|
|
2350 1.6776615e-07 -2213.3113 -2213.3113 -3388.6865 3388.6865
|
|
2360 7.939829e-07 -2213.3116 -2213.3116 -3388.5434 3388.5434
|
|
2370 2.7966731e-06 -2213.3129 -2213.3129 -3388.0738 3388.0738
|
|
2380 9.345898e-06 -2213.317 -2213.317 -3386.4597 3386.4597
|
|
2390 1.2345955e-05 -2213.322 -2213.322 -3386.9217 3386.9217
|
|
2400 2.0342971e-05 -2213.331 -2213.331 -3384.0606 3384.0606
|
|
2410 7.9425857e-07 -2213.336 -2213.336 -3383.8302 3383.8302
|
|
2420 3.1279053e-07 -2213.3365 -2213.3365 -3382.1215 3382.1215
|
|
2430 7.2917132e-07 -2213.3369 -2213.3369 -3383.032 3383.032
|
|
2440 1.3244546e-07 -2213.3373 -2213.3373 -3384.3447 3384.3447
|
|
2450 3.4136396e-08 -2213.3373 -2213.3373 -3383.0521 3383.0521
|
|
2460 1.0179592e-07 -2213.3374 -2213.3374 -3383.2874 3383.2874
|
|
2470 6.5315893e-11 -2213.3374 -2213.3374 -3383.4757 3383.4757
|
|
2478 4.8461198e-09 -2213.3374 -2213.3374 -3383.3923 3383.3923
|
|
Loop time of 0.173743 on 1 procs for 178 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3111573 -2213.33736739 -2213.33736779
|
|
Force two-norm initial, final = 0.414534 0.00823404
|
|
Force max component initial, final = 0.0572001 0.000810427
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 178 178
|
|
|
|
Pair time (%) = 0.156784 (90.2392)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00142622 (0.820879)
|
|
Outpt time (%) = 0.0011127 (0.640428)
|
|
Other time (%) = 0.0144198 (8.2995)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3923 3383.3923
|
|
2479 4.7484543e-16 -2213.3374 -2213.3374 -3383.3923 3383.3923
|
|
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 =
|
|
-2213.33736779 -2213.33736779 -2213.33736779
|
|
Force two-norm initial, final = 0.00823404 0.00823404
|
|
Force max component initial, final = 0.000810427 0.000810427
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185275 (88.6493)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.718686)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000222206 (10.632)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2972 -2213.2972 -3390.057 3390.057
|
|
2260 1.3458787e-10 -2213.2972 -2213.2972 -3390.057 3390.057
|
|
2270 1.4756736e-09 -2213.2972 -2213.2972 -3390.057 3390.057
|
|
2280 7.2052902e-09 -2213.2972 -2213.2972 -3390.057 3390.057
|
|
2290 3.8726042e-08 -2213.2972 -2213.2972 -3390.0568 3390.0568
|
|
2300 1.5222926e-07 -2213.2973 -2213.2973 -3390.0563 3390.0563
|
|
2310 7.2185616e-07 -2213.2976 -2213.2976 -3390.0517 3390.0517
|
|
2320 2.572257e-06 -2213.2988 -2213.2988 -3390.0088 3390.0088
|
|
2330 9.2540434e-06 -2213.3028 -2213.3028 -3389.3501 3389.3501
|
|
2340 1.9146122e-05 -2213.3105 -2213.3105 -3386.1443 3386.1443
|
|
2350 4.236953e-05 -2213.3292 -2213.3292 -3384.6111 3384.6111
|
|
2360 5.5272296e-07 -2213.3358 -2213.3358 -3383.441 3383.441
|
|
2370 1.9406213e-06 -2213.3367 -2213.3367 -3385.2556 3385.2556
|
|
2380 1.4537906e-08 -2213.3371 -2213.3371 -3383.6235 3383.6235
|
|
2390 1.0634859e-07 -2213.3372 -2213.3372 -3383.1961 3383.1961
|
|
2400 4.6491602e-10 -2213.3373 -2213.3373 -3383.5052 3383.5052
|
|
2410 3.772971e-08 -2213.3373 -2213.3373 -3383.322 3383.322
|
|
2415 6.0046934e-08 -2213.3373 -2213.3373 -3383.4102 3383.4102
|
|
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 =
|
|
-2213.29720275 -2213.3373291 -2213.33733399
|
|
Force two-norm initial, final = 0.394746 0.00900442
|
|
Force max component initial, final = 0.0477873 0.000741793
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 165 165
|
|
|
|
Pair time (%) = 0.145253 (90.3832)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132442 (0.824113)
|
|
Outpt time (%) = 0.00104976 (0.653208)
|
|
Other time (%) = 0.0130808 (8.13951)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3373 -2213.3373 -3383.4102 3383.4102
|
|
2416 6.2927619e-16 -2213.3373 -2213.3373 -3383.4102 3383.4102
|
|
Loop time of 0.00207782 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733399 -2213.33733399 -2213.33733399
|
|
Force two-norm initial, final = 0.00947889 0.00947889
|
|
Force max component initial, final = 0.000882408 0.000882408
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.0878)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.780264)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000210524 (10.132)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3262 -2213.3262 -3388.5424 3388.5424
|
|
2310 1.1459355e-10 -2213.3262 -2213.3262 -3388.5424 3388.5424
|
|
2320 1.2564098e-09 -2213.3262 -2213.3262 -3388.5419 3388.5419
|
|
2330 6.1337549e-09 -2213.3262 -2213.3262 -3388.54 3388.54
|
|
2340 3.2941254e-08 -2213.3262 -2213.3262 -3388.5296 3388.5296
|
|
2350 1.2908186e-07 -2213.3263 -2213.3263 -3388.4918 3388.4918
|
|
2360 6.030349e-07 -2213.3266 -2213.3266 -3388.3006 3388.3006
|
|
2370 2.0188522e-06 -2213.3274 -2213.3274 -3387.6523 3387.6523
|
|
2380 4.9898249e-06 -2213.3296 -2213.3296 -3385.1378 3385.1378
|
|
2390 5.1157526e-06 -2213.3315 -2213.3315 -3384.741 3384.741
|
|
2400 9.5793635e-06 -2213.3356 -2213.3356 -3383.7232 3383.7232
|
|
2410 9.5171272e-07 -2213.3363 -2213.3363 -3385.0439 3385.0439
|
|
2420 3.3892873e-07 -2213.3371 -2213.3371 -3382.8168 3382.8168
|
|
2430 2.8212475e-08 -2213.3371 -2213.3371 -3383.2647 3383.2647
|
|
2440 1.5487794e-07 -2213.3372 -2213.3372 -3382.9122 3382.9122
|
|
2450 2.7651938e-07 -2213.3374 -2213.3374 -3383.0969 3383.0969
|
|
2460 2.1612994e-10 -2213.3374 -2213.3374 -3383.4194 3383.4194
|
|
2463 8.1645801e-10 -2213.3374 -2213.3374 -3383.4324 3383.4324
|
|
Loop time of 0.159688 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32618909 -2213.33737617 -2213.33737631
|
|
Force two-norm initial, final = 0.364247 0.00508033
|
|
Force max component initial, final = 0.042781 0.000503257
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.144209 (90.307)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132465 (0.829526)
|
|
Outpt time (%) = 0.00109053 (0.682911)
|
|
Other time (%) = 0.0130634 (8.1806)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3374 -2213.3374 -3383.4324 3383.4324
|
|
2464 1.8076324e-16 -2213.3374 -2213.3374 -3383.4324 3383.4324
|
|
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 =
|
|
-2213.33737631 -2213.33737631 -2213.33737631
|
|
Force two-norm initial, final = 0.00508033 0.00508033
|
|
Force max component initial, final = 0.000503257 0.000503257
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018487 (88.9628)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.757228)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000213623 (10.2799)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.3217 -2213.3217 -3387.0508 3387.0508
|
|
2360 9.2248534e-11 -2213.3217 -2213.3217 -3387.0508 3387.0508
|
|
2370 1.0114372e-09 -2213.3217 -2213.3217 -3387.0507 3387.0507
|
|
2380 4.9382367e-09 -2213.3217 -2213.3217 -3387.0504 3387.0504
|
|
2390 2.6533337e-08 -2213.3217 -2213.3217 -3387.0485 3387.0485
|
|
2400 1.041563e-07 -2213.3218 -2213.3218 -3387.0417 3387.0417
|
|
2410 4.9097853e-07 -2213.322 -2213.322 -3387.0068 3387.0068
|
|
2420 1.700495e-06 -2213.3228 -2213.3228 -3386.8785 3386.8785
|
|
2430 5.1917418e-06 -2213.3251 -2213.3251 -3386.1836 3386.1836
|
|
2440 5.9136162e-06 -2213.3275 -2213.3275 -3384.7727 3384.7727
|
|
2450 1.5067668e-05 -2213.3339 -2213.3339 -3384.0218 3384.0218
|
|
2460 5.170719e-07 -2213.337 -2213.337 -3383.1647 3383.1647
|
|
2470 1.1807098e-07 -2213.3371 -2213.3371 -3383.0262 3383.0262
|
|
2480 2.6677626e-07 -2213.3372 -2213.3372 -3383.1645 3383.1645
|
|
2490 2.9311492e-08 -2213.3373 -2213.3373 -3383.3213 3383.3213
|
|
2500 5.4207478e-09 -2213.3373 -2213.3373 -3383.335 3383.335
|
|
2510 4.0544455e-08 -2213.3374 -2213.3374 -3383.3492 3383.3492
|
|
2520 5.2703754e-08 -2213.3374 -2213.3374 -3383.4271 3383.4271
|
|
2521 5.4987389e-08 -2213.3374 -2213.3374 -3383.4127 3383.4127
|
|
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 =
|
|
-2213.32170147 -2213.33738465 -2213.33738701
|
|
Force two-norm initial, final = 0.32681 0.00355563
|
|
Force max component initial, final = 0.0748899 0.000325977
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.151167 (90.2791)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141239 (0.843501)
|
|
Outpt time (%) = 0.00112247 (0.670358)
|
|
Other time (%) = 0.0137422 (8.20705)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4127 3383.4127
|
|
2522 8.8544268e-17 -2213.3374 -2213.3374 -3383.4127 3383.4127
|
|
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 =
|
|
-2213.33738701 -2213.33738701 -2213.33738701
|
|
Force two-norm initial, final = 0.00355563 0.00355563
|
|
Force max component initial, final = 0.000325977 0.000325977
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184798 (88.9692)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.769054)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000213146 (10.2617)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.317 -2213.317 -3387.4416 3387.4416
|
|
2310 1.3416778e-10 -2213.317 -2213.317 -3387.4416 3387.4416
|
|
2320 1.4710093e-09 -2213.317 -2213.317 -3387.4415 3387.4415
|
|
2330 7.1811625e-09 -2213.317 -2213.317 -3387.4412 3387.4412
|
|
2340 3.855799e-08 -2213.317 -2213.317 -3387.4395 3387.4395
|
|
2350 1.5098451e-07 -2213.3171 -2213.3171 -3387.4332 3387.4332
|
|
2360 7.0258459e-07 -2213.3174 -2213.3174 -3387.3997 3387.3997
|
|
2370 2.3262578e-06 -2213.3184 -2213.3184 -3387.2617 3387.2617
|
|
2380 5.4721393e-06 -2213.3207 -2213.3207 -3386.3687 3386.3687
|
|
2390 5.3851266e-06 -2213.3229 -2213.3229 -3385.0727 3385.0727
|
|
2400 1.4938753e-05 -2213.3305 -2213.3305 -3385.2021 3385.2021
|
|
2410 1.529108e-06 -2213.3351 -2213.3351 -3382.9092 3382.9092
|
|
2420 2.6731214e-07 -2213.3353 -2213.3353 -3383.4275 3383.4275
|
|
2430 9.3378266e-07 -2213.3357 -2213.3357 -3383.9308 3383.9308
|
|
2440 7.1509385e-09 -2213.3368 -2213.3368 -3383.7202 3383.7202
|
|
2450 5.7182224e-07 -2213.3371 -2213.3371 -3383.6995 3383.6995
|
|
2460 5.842727e-09 -2213.3371 -2213.3371 -3383.5506 3383.5506
|
|
2470 7.8252829e-08 -2213.3372 -2213.3372 -3383.554 3383.554
|
|
2480 3.1249013e-07 -2213.3373 -2213.3373 -3383.4678 3383.4678
|
|
2486 2.0804974e-09 -2213.3374 -2213.3374 -3383.3817 3383.3817
|
|
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 =
|
|
-2213.31698797 -2213.33737227 -2213.33737279
|
|
Force two-norm initial, final = 0.39413 0.00721557
|
|
Force max component initial, final = 0.041311 0.000601206
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 186 186
|
|
|
|
Pair time (%) = 0.167056 (91.1787)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00152612 (0.832952)
|
|
Outpt time (%) = 0.00121427 (0.662744)
|
|
Other time (%) = 0.0134218 (7.32558)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3817 3383.3817
|
|
2487 3.6464283e-16 -2213.3374 -2213.3374 -3383.3817 3383.3817
|
|
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 =
|
|
-2213.33737279 -2213.33737279 -2213.33737279
|
|
Force two-norm initial, final = 0.00721557 0.00721557
|
|
Force max component initial, final = 0.000601206 0.000601206
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191689 (90.1649)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.740159)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000193357 (9.09499)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3187 -2213.3187 -3389.1399 3389.1399
|
|
2360 1.0338777e-10 -2213.3187 -2213.3187 -3389.1399 3389.1399
|
|
2370 1.1335668e-09 -2213.3187 -2213.3187 -3389.1397 3389.1397
|
|
2380 5.5344818e-09 -2213.3187 -2213.3187 -3389.1387 3389.1387
|
|
2390 2.973488e-08 -2213.3187 -2213.3187 -3389.1332 3389.1332
|
|
2400 1.1671239e-07 -2213.3188 -2213.3188 -3389.1133 3389.1133
|
|
2410 5.4955688e-07 -2213.319 -2213.319 -3389.0117 3389.0117
|
|
2420 1.9055207e-06 -2213.3199 -2213.3199 -3388.652 3388.652
|
|
2430 6.0451627e-06 -2213.3225 -2213.3225 -3386.977 3386.977
|
|
2440 1.1023526e-05 -2213.3269 -2213.3269 -3384.9647 3384.9647
|
|
2450 1.8866619e-05 -2213.3351 -2213.3351 -3383.8474 3383.8474
|
|
2460 7.7978065e-07 -2213.3362 -2213.3362 -3383.4672 3383.4672
|
|
2470 2.1560461e-07 -2213.3365 -2213.3365 -3382.9423 3382.9423
|
|
2480 7.3774023e-07 -2213.3369 -2213.3369 -3382.9327 3382.9327
|
|
2490 1.0238952e-08 -2213.3374 -2213.3374 -3383.5334 3383.5334
|
|
2500 7.9121808e-09 -2213.3374 -2213.3374 -3383.5102 3383.5102
|
|
2508 2.61307e-08 -2213.3374 -2213.3374 -3383.4485 3383.4485
|
|
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 =
|
|
-2213.31870585 -2213.33737742 -2213.33737958
|
|
Force two-norm initial, final = 0.345979 0.00600779
|
|
Force max component initial, final = 0.0441688 0.000621229
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.139204 (90.2346)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0012908 (0.836719)
|
|
Outpt time (%) = 0.000980139 (0.635344)
|
|
Other time (%) = 0.012794 (8.29332)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4485 3383.4485
|
|
2509 2.5278756e-16 -2213.3374 -2213.3374 -3383.4485 3383.4485
|
|
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 =
|
|
-2213.33737958 -2213.33737958 -2213.33737958
|
|
Force two-norm initial, final = 0.00600779 0.00600779
|
|
Force max component initial, final = 0.000621229 0.000621229
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184989 (88.8978)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.767644)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000215054 (10.3346)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3173 -2213.3173 -3388.0169 3388.0169
|
|
2410 8.0856983e-11 -2213.3173 -2213.3173 -3388.0169 3388.0169
|
|
2420 8.8653961e-10 -2213.3173 -2213.3173 -3388.0168 3388.0168
|
|
2430 4.3285402e-09 -2213.3173 -2213.3173 -3388.0164 3388.0164
|
|
2440 2.3259392e-08 -2213.3173 -2213.3173 -3388.0144 3388.0144
|
|
2450 9.135407e-08 -2213.3173 -2213.3173 -3388.0071 3388.0071
|
|
2460 4.3140809e-07 -2213.3176 -2213.3176 -3387.9692 3387.9692
|
|
2470 1.5125921e-06 -2213.3182 -2213.3182 -3387.8248 3387.8248
|
|
2480 4.9717422e-06 -2213.3204 -2213.3204 -3386.9725 3386.9725
|
|
2490 9.2052465e-06 -2213.3242 -2213.3242 -3384.9188 3384.9188
|
|
2500 2.0386783e-05 -2213.3332 -2213.3332 -3384.4347 3384.4347
|
|
2510 6.9307453e-07 -2213.3366 -2213.3366 -3384.0742 3384.0742
|
|
2520 1.8287983e-07 -2213.3368 -2213.3368 -3383.1009 3383.1009
|
|
2530 4.4748412e-07 -2213.3371 -2213.3371 -3382.8812 3382.8812
|
|
2540 3.784417e-08 -2213.3373 -2213.3373 -3383.3334 3383.3334
|
|
2550 1.3266818e-08 -2213.3373 -2213.3373 -3383.2675 3383.2675
|
|
2560 8.4333552e-08 -2213.3373 -2213.3373 -3383.2912 3383.2912
|
|
2564 9.3054571e-08 -2213.3374 -2213.3374 -3383.358 3383.358
|
|
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 =
|
|
-2213.31729212 -2213.33736439 -2213.33736977
|
|
Force two-norm initial, final = 0.305967 0.00678066
|
|
Force max component initial, final = 0.0386335 0.000641058
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 164 164
|
|
|
|
Pair time (%) = 0.145033 (90.2864)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00134945 (0.840065)
|
|
Outpt time (%) = 0.00105786 (0.658546)
|
|
Other time (%) = 0.0131962 (8.21498)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.358 3383.358
|
|
2565 3.2201013e-16 -2213.3374 -2213.3374 -3383.358 3383.358
|
|
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 =
|
|
-2213.33736977 -2213.33736977 -2213.33736977
|
|
Force two-norm initial, final = 0.00678066 0.00678066
|
|
Force max component initial, final = 0.000641058 0.000641058
|
|
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 (%) = 1.69277e-05 (0.815811)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000210047 (10.1229)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3226 -2213.3226 -3382.5774 3382.5774
|
|
2360 1.1127017e-10 -2213.3226 -2213.3226 -3382.5774 3382.5774
|
|
2370 1.2199624e-09 -2213.3226 -2213.3226 -3382.5776 3382.5776
|
|
2380 5.9556255e-09 -2213.3226 -2213.3226 -3382.5784 3382.5784
|
|
2390 3.1978542e-08 -2213.3226 -2213.3226 -3382.5827 3382.5827
|
|
2400 1.2522933e-07 -2213.3226 -2213.3226 -3382.5984 3382.5984
|
|
2410 5.8304088e-07 -2213.3229 -2213.3229 -3382.6765 3382.6765
|
|
2420 1.9337547e-06 -2213.3238 -2213.3238 -3382.9283 3382.9283
|
|
2430 4.8242876e-06 -2213.3258 -2213.3258 -3383.8162 3383.8162
|
|
2440 7.7516637e-06 -2213.3287 -2213.3287 -3384.7569 3384.7569
|
|
2450 1.1427322e-05 -2213.3344 -2213.3344 -3383.9559 3383.9559
|
|
2460 2.6520877e-08 -2213.3352 -2213.3352 -3383.41 3383.41
|
|
2470 5.3679194e-07 -2213.3355 -2213.3355 -3383.5605 3383.5605
|
|
2480 1.7254484e-06 -2213.3362 -2213.3362 -3383.532 3383.532
|
|
2490 4.4344709e-09 -2213.3365 -2213.3365 -3383.5163 3383.5163
|
|
2500 1.9076895e-07 -2213.3366 -2213.3366 -3383.5228 3383.5228
|
|
2510 9.9908914e-07 -2213.3371 -2213.3371 -3383.4422 3383.4422
|
|
2520 8.723287e-09 -2213.3374 -2213.3374 -3383.4229 3383.4229
|
|
2522 2.3927902e-08 -2213.3374 -2213.3374 -3383.4007 3383.4007
|
|
Loop time of 0.166645 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3225722 -2213.33736419 -2213.33736597
|
|
Force two-norm initial, final = 0.358926 0.00896467
|
|
Force max component initial, final = 0.03174 0.000840204
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.150999 (90.6112)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137758 (0.826657)
|
|
Outpt time (%) = 0.0011332 (0.68001)
|
|
Other time (%) = 0.0131352 (7.88214)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4007 3383.4007
|
|
2523 5.6025163e-16 -2213.3374 -2213.3374 -3383.4007 3383.4007
|
|
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 =
|
|
-2213.33736597 -2213.33736597 -2213.33736597
|
|
Force two-norm initial, final = 0.00894393 0.00894393
|
|
Force max component initial, final = 0.000902005 0.000902005
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185275 (89.117)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.756881)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000210524 (10.1261)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3232 -2213.3232 -3385.5243 3385.5243
|
|
2410 1.0051426e-10 -2213.3232 -2213.3232 -3385.5243 3385.5243
|
|
2420 1.1020271e-09 -2213.3232 -2213.3232 -3385.5242 3385.5242
|
|
2430 5.3797152e-09 -2213.3232 -2213.3232 -3385.5236 3385.5236
|
|
2440 2.8881108e-08 -2213.3232 -2213.3232 -3385.5206 3385.5206
|
|
2450 1.1302619e-07 -2213.3233 -2213.3233 -3385.5097 3385.5097
|
|
2460 5.2446001e-07 -2213.3235 -2213.3235 -3385.4535 3385.4535
|
|
2470 1.7171653e-06 -2213.3243 -2213.3243 -3385.252 3385.252
|
|
2480 3.8387435e-06 -2213.3259 -2213.3259 -3384.3869 3384.3869
|
|
2490 5.0720307e-06 -2213.3279 -2213.3279 -3384.5887 3384.5887
|
|
2500 1.0908565e-05 -2213.3329 -2213.3329 -3383.6054 3383.6054
|
|
2510 1.7485876e-06 -2213.3363 -2213.3363 -3383.3604 3383.3604
|
|
2520 3.6891483e-07 -2213.3365 -2213.3365 -3383.3704 3383.3704
|
|
2530 1.1033838e-06 -2213.3368 -2213.3368 -3383.3698 3383.3698
|
|
2540 7.1458935e-08 -2213.3371 -2213.3371 -3383.3976 3383.3976
|
|
2550 1.8216164e-08 -2213.3372 -2213.3372 -3383.4386 3383.4386
|
|
2560 1.4999024e-07 -2213.3372 -2213.3372 -3383.4036 3383.4036
|
|
2570 2.4383164e-07 -2213.3374 -2213.3374 -3383.4545 3383.4545
|
|
2571 2.4623376e-07 -2213.3374 -2213.3374 -3383.4303 3383.4303
|
|
Loop time of 0.166089 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3232189 -2213.33736524 -2213.33737761
|
|
Force two-norm initial, final = 0.341138 0.00590665
|
|
Force max component initial, final = 0.0310609 0.000757752
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.150694 (90.7311)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00138664 (0.834879)
|
|
Outpt time (%) = 0.00113297 (0.682143)
|
|
Other time (%) = 0.0128751 (7.75191)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4303 3383.4303
|
|
2572 2.4434808e-16 -2213.3374 -2213.3374 -3383.4303 3383.4303
|
|
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 =
|
|
-2213.33737761 -2213.33737761 -2213.33737761
|
|
Force two-norm initial, final = 0.00590665 0.00590665
|
|
Force max component initial, final = 0.000757752 0.000757752
|
|
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 -2213.3302 -2213.3302 -3385.3074 3385.3074
|
|
2460 8.391659e-11 -2213.3302 -2213.3302 -3385.3074 3385.3074
|
|
2470 9.2005339e-10 -2213.3302 -2213.3302 -3385.3071 3385.3071
|
|
2480 4.4914375e-09 -2213.3302 -2213.3302 -3385.3058 3385.3058
|
|
2490 2.4113454e-08 -2213.3302 -2213.3302 -3385.2989 3385.2989
|
|
2500 9.4394133e-08 -2213.3302 -2213.3302 -3385.2736 3385.2736
|
|
2510 4.3839981e-07 -2213.3304 -2213.3304 -3385.1458 3385.1458
|
|
2520 1.444251e-06 -2213.3311 -2213.3311 -3384.7107 3384.7107
|
|
2530 3.1980154e-06 -2213.3323 -2213.3323 -3383.1282 3383.1282
|
|
2540 3.4894466e-06 -2213.3336 -2213.3336 -3384.1752 3384.1752
|
|
2550 4.9143133e-06 -2213.3359 -2213.3359 -3382.5693 3382.5693
|
|
2560 1.0102387e-08 -2213.3366 -2213.3366 -3382.9187 3382.9187
|
|
2570 2.0745326e-07 -2213.3367 -2213.3367 -3383.5533 3383.5533
|
|
2580 5.3143643e-07 -2213.337 -2213.337 -3383.246 3383.246
|
|
2590 7.6188684e-08 -2213.3373 -2213.3373 -3383.3837 3383.3837
|
|
2600 2.5139254e-08 -2213.3373 -2213.3373 -3383.3894 3383.3894
|
|
2610 1.1209316e-07 -2213.3373 -2213.3373 -3383.4279 3383.4279
|
|
2620 8.5347701e-10 -2213.3373 -2213.3373 -3383.4172 3383.4172
|
|
2630 9.5006424e-09 -2213.3374 -2213.3374 -3383.3811 3383.3811
|
|
2633 1.6641542e-08 -2213.3374 -2213.3374 -3383.3921 3383.3921
|
|
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 =
|
|
-2213.33017571 -2213.33735673 -2213.33735833
|
|
Force two-norm initial, final = 0.311702 0.0060886
|
|
Force max component initial, final = 0.0264202 0.000360479
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 183 183
|
|
|
|
Pair time (%) = 0.162373 (90.1533)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00147152 (0.81702)
|
|
Outpt time (%) = 0.00119042 (0.66095)
|
|
Other time (%) = 0.0150728 (8.36877)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3374 -2213.3374 -3383.3921 3383.3921
|
|
2634 2.596337e-16 -2213.3374 -2213.3374 -3383.3921 3383.3921
|
|
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 =
|
|
-2213.33735833 -2213.33735833 -2213.33735833
|
|
Force two-norm initial, final = 0.0060886 0.0060886
|
|
Force max component initial, final = 0.000360479 0.000360479
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.1185)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.38283e-05 (0.665748)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000212193 (10.2158)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2212.7714 -2212.7714 -3607.3473 3607.3473
|
|
2410 9.6033204e-10 -2212.7714 -2212.7714 -3607.3471 3607.3471
|
|
2420 1.0529106e-08 -2212.7714 -2212.7714 -3607.3446 3607.3446
|
|
2430 5.1402508e-08 -2212.7714 -2212.7714 -3607.3338 3607.3338
|
|
2440 2.7604252e-07 -2212.7716 -2212.7716 -3607.2746 3607.2746
|
|
2450 1.0816009e-06 -2212.7721 -2212.7721 -3607.0584 3607.0584
|
|
2460 5.0483776e-06 -2212.7745 -2212.7745 -3605.9528 3605.9528
|
|
2470 1.6883933e-05 -2212.7818 -2212.7818 -3601.9979 3601.9979
|
|
2480 3.9866398e-05 -2212.7982 -2212.7982 -3582.8234 3582.8234
|
|
2490 3.1307387e-05 -2212.8083 -2212.8083 -3562.8257 3562.8257
|
|
2500 2.9524293e-05 -2212.8182 -2212.8182 -3539.3306 3539.3306
|
|
2510 1.2046174e-05 -2212.8165 -2212.8165 -3523.6558 3523.6558
|
|
2520 3.2857755e-06 -2212.8267 -2212.8267 -3533.2571 3533.2571
|
|
2530 1.7792116e-07 -2212.8268 -2212.8268 -3532.6418 3532.6418
|
|
2540 8.8877984e-07 -2212.827 -2212.827 -3534.9921 3534.9921
|
|
2550 5.0147601e-09 -2212.8272 -2212.8272 -3537.9791 3537.9791
|
|
2560 5.6656388e-08 -2212.8272 -2212.8272 -3538.3216 3538.3216
|
|
2569 9.167328e-09 -2212.8273 -2212.8273 -3538.6072 3538.6072
|
|
Loop time of 0.168044 on 1 procs for 169 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77140124 -2212.82725186 -2212.82725293
|
|
Force two-norm initial, final = 1.05445 0.00945437
|
|
Force max component initial, final = 0.227922 0.00112315
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.15356 (91.3809)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013597 (0.809134)
|
|
Outpt time (%) = 0.00104165 (0.619868)
|
|
Other time (%) = 0.0120826 (7.19012)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2569 0 -2212.8273 -2212.8273 -3538.6072 3538.6072
|
|
2570 6.7870964e-16 -2212.8273 -2212.8273 -3538.6072 3538.6072
|
|
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 =
|
|
-2212.82725293 -2212.82725293 -2212.82725293
|
|
Force two-norm initial, final = 0.00984417 0.00984417
|
|
Force max component initial, final = 0.00166573 0.00166573
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0020659 (90.5718)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.700324)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00019908 (8.72792)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.3114 -2213.3114 -3378.6913 3378.6913
|
|
2460 1.5315418e-10 -2213.3114 -2213.3114 -3378.6914 3378.6914
|
|
2470 1.6792017e-09 -2213.3114 -2213.3114 -3378.6927 3378.6927
|
|
2480 8.1981529e-09 -2213.3114 -2213.3114 -3378.6981 3378.6981
|
|
2490 4.4036165e-08 -2213.3114 -2213.3114 -3378.7279 3378.7279
|
|
2500 1.7271428e-07 -2213.3115 -2213.3115 -3378.8363 3378.8363
|
|
2510 8.0991296e-07 -2213.3119 -2213.3119 -3379.3776 3379.3776
|
|
2520 2.7699878e-06 -2213.3131 -2213.3131 -3381.1433 3381.1433
|
|
2530 8.0586606e-06 -2213.3164 -2213.3164 -3386.9099 3386.9099
|
|
2540 1.2214245e-05 -2213.3213 -2213.3213 -3385.0601 3385.0601
|
|
2550 1.9717208e-05 -2213.3304 -2213.3304 -3384.2799 3384.2799
|
|
2560 2.1551443e-06 -2213.3351 -2213.3351 -3383.3684 3383.3684
|
|
2570 5.8953831e-07 -2213.3354 -2213.3354 -3383.1394 3383.1394
|
|
2580 2.0931361e-06 -2213.3362 -2213.3362 -3383.1344 3383.1344
|
|
2590 1.1480022e-08 -2213.3372 -2213.3372 -3383.1303 3383.1303
|
|
2600 2.2102748e-08 -2213.3372 -2213.3372 -3383.6604 3383.6604
|
|
2610 1.1700084e-07 -2213.3373 -2213.3373 -3383.628 3383.628
|
|
2620 1.0027893e-08 -2213.3373 -2213.3373 -3383.4232 3383.4232
|
|
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 =
|
|
-2213.31138771 -2213.33734361 -2213.33734462
|
|
Force two-norm initial, final = 0.421095 0.00832061
|
|
Force max component initial, final = 0.0387123 0.000767029
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.14991 (90.3715)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137663 (0.829885)
|
|
Outpt time (%) = 0.00105238 (0.634415)
|
|
Other time (%) = 0.0135429 (8.16418)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4232 3383.4232
|
|
2621 4.8488257e-16 -2213.3373 -2213.3373 -3383.4232 3383.4232
|
|
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 =
|
|
-2213.33734462 -2213.33734462 -2213.33734462
|
|
Force two-norm initial, final = 0.00832061 0.00832061
|
|
Force max component initial, final = 0.000767029 0.000767029
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184703 (89.4469)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.38283e-05 (0.669669)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000204086 (9.88339)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3254 -2213.3254 -3382.3818 3382.3818
|
|
2510 8.9979616e-11 -2213.3254 -2213.3254 -3382.3819 3382.3819
|
|
2520 9.8656004e-10 -2213.3254 -2213.3254 -3382.3822 3382.3822
|
|
2530 4.8167967e-09 -2213.3254 -2213.3254 -3382.3836 3382.3836
|
|
2540 2.5880942e-08 -2213.3254 -2213.3254 -3382.3916 3382.3916
|
|
2550 1.0160709e-07 -2213.3255 -2213.3255 -3382.4206 3382.4206
|
|
2560 4.7908849e-07 -2213.3257 -2213.3257 -3382.5647 3382.5647
|
|
2570 1.6673366e-06 -2213.3264 -2213.3264 -3383.0276 3383.0276
|
|
2580 5.4290057e-06 -2213.3288 -2213.3288 -3384.4598 3384.4598
|
|
2590 8.878804e-06 -2213.3321 -2213.3321 -3383.429 3383.429
|
|
2600 9.2484761e-06 -2213.3356 -2213.3356 -3383.6085 3383.6085
|
|
2610 8.3438884e-07 -2213.3363 -2213.3363 -3384.4902 3384.4902
|
|
2620 4.6729308e-07 -2213.3368 -2213.3368 -3383.5701 3383.5701
|
|
2630 9.9807834e-08 -2213.3368 -2213.3368 -3383.416 3383.416
|
|
2640 5.1110853e-07 -2213.3371 -2213.3371 -3383.6917 3383.6917
|
|
2650 2.1988681e-08 -2213.3373 -2213.3373 -3383.3593 3383.3593
|
|
2660 2.0854841e-09 -2213.3373 -2213.3373 -3383.4272 3383.4272
|
|
2670 2.6463545e-08 -2213.3373 -2213.3373 -3383.3882 3383.3882
|
|
2675 6.2122013e-08 -2213.3374 -2213.3374 -3383.384 3383.384
|
|
Loop time of 0.173265 on 1 procs for 175 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32539585 -2213.33735552 -2213.33736313
|
|
Force two-norm initial, final = 0.322766 0.00607314
|
|
Force max component initial, final = 0.0460949 0.000434021
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.157166 (90.7086)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140738 (0.812273)
|
|
Outpt time (%) = 0.00113249 (0.653616)
|
|
Other time (%) = 0.0135589 (7.82551)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.384 3383.384
|
|
2676 2.5831658e-16 -2213.3374 -2213.3374 -3383.384 3383.384
|
|
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 =
|
|
-2213.33736313 -2213.33736313 -2213.33736313
|
|
Force two-norm initial, final = 0.00607314 0.00607314
|
|
Force max component initial, final = 0.000434021 0.000434021
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.6018)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.773226)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198841 (9.62493)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3069 -2213.3069 -3386.202 3386.202
|
|
2560 1.0848126e-10 -2213.3069 -2213.3069 -3386.202 3386.202
|
|
2570 1.1894219e-09 -2213.3069 -2213.3069 -3386.2021 3386.2021
|
|
2580 5.8073888e-09 -2213.3069 -2213.3069 -3386.2024 3386.2024
|
|
2590 3.120691e-08 -2213.3069 -2213.3069 -3386.2044 3386.2044
|
|
2600 1.2257737e-07 -2213.3069 -2213.3069 -3386.2113 3386.2113
|
|
2610 5.792029e-07 -2213.3072 -2213.3072 -3386.2454 3386.2454
|
|
2620 2.0352721e-06 -2213.3081 -2213.3081 -3386.3471 3386.3471
|
|
2630 6.9246507e-06 -2213.3112 -2213.3112 -3386.55 3386.55
|
|
2640 1.2818022e-05 -2213.3164 -2213.3164 -3385.8915 3385.8915
|
|
2650 2.6729904e-05 -2213.3279 -2213.3279 -3384.5745 3384.5745
|
|
2660 1.3721608e-06 -2213.336 -2213.336 -3383.6439 3383.6439
|
|
2670 4.6926268e-07 -2213.3365 -2213.3365 -3383.2109 3383.2109
|
|
2680 1.0347359e-06 -2213.3371 -2213.3371 -3383.268 3383.268
|
|
2690 7.7037928e-08 -2213.3373 -2213.3373 -3383.4386 3383.4386
|
|
2700 1.1661678e-08 -2213.3373 -2213.3373 -3383.4125 3383.4125
|
|
2708 4.1267952e-08 -2213.3373 -2213.3373 -3383.3882 3383.3882
|
|
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 =
|
|
-2213.30686778 -2213.33733695 -2213.33734057
|
|
Force two-norm initial, final = 0.354399 0.00766246
|
|
Force max component initial, final = 0.0722106 0.000598544
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.140922 (91.0965)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00128055 (0.827789)
|
|
Outpt time (%) = 0.000995636 (0.643613)
|
|
Other time (%) = 0.011497 (7.43207)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3882 3383.3882
|
|
2709 4.1120947e-16 -2213.3373 -2213.3373 -3383.3882 3383.3882
|
|
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 =
|
|
-2213.33734057 -2213.33734057 -2213.33734057
|
|
Force two-norm initial, final = 0.00766246 0.00766246
|
|
Force max component initial, final = 0.000598544 0.000598544
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019002 (89.965)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.745005)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000196218 (9.28999)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3201 -2213.3201 -3380.661 3380.661
|
|
2610 1.7031787e-10 -2213.3201 -2213.3201 -3380.6611 3380.6611
|
|
2620 1.8673884e-09 -2213.3201 -2213.3201 -3380.6619 3380.6619
|
|
2630 9.1169136e-09 -2213.3201 -2213.3201 -3380.6654 3380.6654
|
|
2640 4.897212e-08 -2213.3202 -2213.3202 -3380.6848 3380.6848
|
|
2650 1.9206926e-07 -2213.3202 -2213.3202 -3380.7554 3380.7554
|
|
2660 9.0089806e-07 -2213.3207 -2213.3207 -3381.1068 3381.1068
|
|
2670 3.0766375e-06 -2213.322 -2213.322 -3382.2391 3382.2391
|
|
2680 8.9324697e-06 -2213.3258 -2213.3258 -3385.7338 3385.7338
|
|
2690 1.1210248e-05 -2213.3298 -2213.3298 -3383.1501 3383.1501
|
|
2700 1.1878648e-05 -2213.3347 -2213.3347 -3384.3032 3384.3032
|
|
2710 1.9543324e-06 -2213.3355 -2213.3355 -3387.0689 3387.0689
|
|
2720 7.6620131e-07 -2213.3372 -2213.3372 -3382.9503 3382.9503
|
|
2730 5.3051478e-08 -2213.3372 -2213.3372 -3383.7861 3383.7861
|
|
2740 1.4935646e-07 -2213.3373 -2213.3373 -3383.1533 3383.1533
|
|
2750 1.8195687e-09 -2213.3374 -2213.3374 -3383.3603 3383.3603
|
|
2760 7.0992165e-10 -2213.3374 -2213.3374 -3383.4263 3383.4263
|
|
2764 2.3408828e-09 -2213.3374 -2213.3374 -3383.4172 3383.4172
|
|
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 =
|
|
-2213.32012937 -2213.33737598 -2213.33737622
|
|
Force two-norm initial, final = 0.444064 0.0060289
|
|
Force max component initial, final = 0.0755134 0.000626694
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 164 164
|
|
|
|
Pair time (%) = 0.144372 (90.3054)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131822 (0.824549)
|
|
Outpt time (%) = 0.0010488 (0.656031)
|
|
Other time (%) = 0.0131319 (8.21403)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4172 3383.4172
|
|
2765 2.5456741e-16 -2213.3374 -2213.3374 -3383.4172 3383.4172
|
|
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 =
|
|
-2213.33737622 -2213.33737622 -2213.33737622
|
|
Force two-norm initial, final = 0.0060289 0.0060289
|
|
Force max component initial, final = 0.000626694 0.000626694
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (89.6751)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.716846)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198126 (9.60805)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2701 -2213.2701 -3383.5935 3383.5935
|
|
2510 2.3032266e-10 -2213.2701 -2213.2701 -3383.5936 3383.5936
|
|
2520 2.5252892e-09 -2213.2701 -2213.2701 -3383.5947 3383.5947
|
|
2530 1.2328926e-08 -2213.2701 -2213.2701 -3383.5997 3383.5997
|
|
2540 6.6225909e-08 -2213.2701 -2213.2701 -3383.6271 3383.6271
|
|
2550 2.5975423e-07 -2213.2702 -2213.2702 -3383.7263 3383.7263
|
|
2560 1.2185776e-06 -2213.2708 -2213.2708 -3384.2207 3384.2207
|
|
2570 4.1726366e-06 -2213.2726 -2213.2726 -3385.8141 3385.8141
|
|
2580 1.2561366e-05 -2213.2779 -2213.2779 -3390.7486 3390.7486
|
|
2590 2.4964634e-05 -2213.2881 -2213.2881 -3388.5951 3388.5951
|
|
2600 6.6154018e-05 -2213.3186 -2213.3186 -3384.5965 3384.5965
|
|
2610 2.6185741e-06 -2213.3347 -2213.3347 -3379.2628 3379.2628
|
|
2620 1.4005486e-06 -2213.3368 -2213.3368 -3383.3517 3383.3517
|
|
2630 9.6983368e-08 -2213.3369 -2213.3369 -3382.9381 3382.9381
|
|
2640 6.0639304e-07 -2213.3371 -2213.3371 -3383.1406 3383.1406
|
|
2650 8.1201433e-07 -2213.3373 -2213.3373 -3383.5552 3383.5552
|
|
2660 2.3855167e-09 -2213.3373 -2213.3373 -3383.602 3383.602
|
|
2670 2.6579668e-08 -2213.3373 -2213.3373 -3383.4836 3383.4836
|
|
2672 3.632196e-08 -2213.3373 -2213.3373 -3383.481 3383.481
|
|
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 =
|
|
-2213.27005649 -2213.33733712 -2213.33734005
|
|
Force two-norm initial, final = 0.516397 0.00970077
|
|
Force max component initial, final = 0.0654447 0.000833441
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.152679 (90.6115)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141287 (0.838503)
|
|
Outpt time (%) = 0.00112224 (0.66602)
|
|
Other time (%) = 0.0132844 (7.88399)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.481 3383.481
|
|
2680 4.8398631e-14 -2213.3373 -2213.3373 -3383.481 3383.481
|
|
2690 6.1086077e-13 -2213.3373 -2213.3373 -3383.481 3383.481
|
|
2700 3.3937263e-12 -2213.3373 -2213.3373 -3383.481 3383.481
|
|
2710 1.7538502e-11 -2213.3373 -2213.3373 -3383.4811 3383.4811
|
|
2713 2.9261426e-11 -2213.3373 -2213.3373 -3383.4811 3383.4811
|
|
Loop time of 0.040801 on 1 procs for 41 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734005 -2213.33734006 -2213.33734007
|
|
Force two-norm initial, final = 0.0100035 0.00999939
|
|
Force max component initial, final = 0.000782275 0.000782053
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 41 41
|
|
|
|
Pair time (%) = 0.0367696 (90.1193)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000338554 (0.829769)
|
|
Outpt time (%) = 0.000263929 (0.646869)
|
|
Other time (%) = 0.00342894 (8.40404)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2772 -2213.2772 -3385.068 3385.068
|
|
2560 1.4433772e-10 -2213.2772 -2213.2772 -3385.0681 3385.0681
|
|
2570 1.5824992e-09 -2213.2772 -2213.2772 -3385.0691 3385.0691
|
|
2580 7.7250898e-09 -2213.2772 -2213.2772 -3385.0734 3385.0734
|
|
2590 4.1469632e-08 -2213.2772 -2213.2772 -3385.0971 3385.0971
|
|
2600 1.6223048e-07 -2213.2773 -2213.2773 -3385.1834 3385.1834
|
|
2610 7.5152481e-07 -2213.2776 -2213.2776 -3385.6135 3385.6135
|
|
2620 2.4252756e-06 -2213.2787 -2213.2787 -3387.0034 3387.0034
|
|
2630 4.5309501e-06 -2213.2809 -2213.2809 -3391.1395 3391.1395
|
|
2640 7.5839004e-06 -2213.2849 -2213.2849 -3388.1998 3388.1998
|
|
2650 6.4475077e-05 -2213.3141 -2213.3141 -3387.0834 3387.0834
|
|
2660 1.0537409e-06 -2213.3363 -2213.3363 -3382.6153 3382.6153
|
|
2670 4.4846549e-07 -2213.3371 -2213.3371 -3383.1518 3383.1518
|
|
2680 2.1772729e-08 -2213.3372 -2213.3372 -3383.1579 3383.1579
|
|
2690 1.3546435e-07 -2213.3372 -2213.3372 -3383.1787 3383.1787
|
|
2700 1.9679481e-07 -2213.3374 -2213.3374 -3383.3549 3383.3549
|
|
2708 1.4976808e-10 -2213.3374 -2213.3374 -3383.454 3383.454
|
|
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 =
|
|
-2213.27716637 -2213.33736671 -2213.33736676
|
|
Force two-norm initial, final = 0.408795 0.00707064
|
|
Force max component initial, final = 0.0489632 0.000765822
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.141021 (89.5023)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00129128 (0.819539)
|
|
Outpt time (%) = 0.00102425 (0.650063)
|
|
Other time (%) = 0.0142248 (9.0281)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.454 3383.454
|
|
2709 3.5014166e-16 -2213.3374 -2213.3374 -3383.454 3383.454
|
|
Loop time of 0.00212193 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736676 -2213.33736676 -2213.33736676
|
|
Force two-norm initial, final = 0.00707064 0.00707064
|
|
Force max component initial, final = 0.000765822 0.000765822
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191307 (90.1573)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.808989)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000191689 (9.03371)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2775 -2213.2775 -3385.1926 3385.1926
|
|
2610 1.6792914e-10 -2213.2775 -2213.2775 -3385.1927 3385.1927
|
|
2620 1.8411479e-09 -2213.2775 -2213.2775 -3385.1937 3385.1937
|
|
2630 8.9876197e-09 -2213.2775 -2213.2775 -3385.1979 3385.1979
|
|
2640 4.8244409e-08 -2213.2775 -2213.2775 -3385.2209 3385.2209
|
|
2650 1.8869997e-07 -2213.2776 -2213.2776 -3385.3045 3385.3045
|
|
2660 8.7327538e-07 -2213.278 -2213.278 -3385.7209 3385.7209
|
|
2670 2.8109129e-06 -2213.2792 -2213.2792 -3387.0628 3387.0628
|
|
2680 5.037116e-06 -2213.2817 -2213.2817 -3390.9761 3390.9761
|
|
2690 8.5003032e-06 -2213.2857 -2213.2857 -3388.0845 3388.0845
|
|
2700 6.3164655e-05 -2213.3147 -2213.3147 -3387.2452 3387.2452
|
|
2710 2.5472705e-06 -2213.3332 -2213.3332 -3383.5301 3383.5301
|
|
2720 5.518508e-07 -2213.3335 -2213.3335 -3383.3148 3383.3148
|
|
2730 1.8889452e-06 -2213.3345 -2213.3345 -3383.4696 3383.4696
|
|
2740 4.8336167e-06 -2213.3368 -2213.3368 -3382.6637 3382.6637
|
|
2750 3.5046559e-08 -2213.337 -2213.337 -3383.5297 3383.5297
|
|
2760 2.5402728e-07 -2213.3372 -2213.3372 -3383.5411 3383.5411
|
|
2770 1.9356027e-08 -2213.3373 -2213.3373 -3383.4273 3383.4273
|
|
2772 5.6360951e-08 -2213.3373 -2213.3373 -3383.3799 3383.3799
|
|
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 =
|
|
-2213.27747007 -2213.33733818 -2213.33734443
|
|
Force two-norm initial, final = 0.44094 0.00879139
|
|
Force max component initial, final = 0.0471691 0.000789307
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.155042 (90.6677)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139594 (0.81634)
|
|
Outpt time (%) = 0.00114059 (0.667014)
|
|
Other time (%) = 0.0134218 (7.84899)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3373 -2213.3373 -3383.3799 3383.3799
|
|
2773 5.6336619e-16 -2213.3373 -2213.3373 -3383.3799 3383.3799
|
|
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 =
|
|
-2213.33734443 -2213.33734443 -2213.33734443
|
|
Force two-norm initial, final = 0.00896876 0.00896876
|
|
Force max component initial, final = 0.000772908 0.000772908
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191212 (89.1904)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.789591)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000214815 (10.02)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2849 -2213.2849 -3387.6883 3387.6883
|
|
2560 1.4951276e-10 -2213.2849 -2213.2849 -3387.6884 3387.6884
|
|
2570 1.6392973e-09 -2213.2849 -2213.2849 -3387.6885 3387.6885
|
|
2580 8.0037486e-09 -2213.2849 -2213.2849 -3387.6892 3387.6892
|
|
2590 4.300489e-08 -2213.285 -2213.285 -3387.6928 3387.6928
|
|
2600 1.6884296e-07 -2213.285 -2213.285 -3387.706 3387.706
|
|
2610 7.9618729e-07 -2213.2854 -2213.2854 -3387.7709 3387.7709
|
|
2620 2.772093e-06 -2213.2866 -2213.2866 -3387.9697 3387.9697
|
|
2630 8.93738e-06 -2213.2906 -2213.2906 -3388.4489 3388.4489
|
|
2640 1.5722214e-05 -2213.2974 -2213.2974 -3388.0065 3388.0065
|
|
2650 4.5539328e-05 -2213.3162 -2213.3162 -3385.0373 3385.0373
|
|
2660 1.3220017e-06 -2213.334 -2213.334 -3381.981 3381.981
|
|
2670 8.6674857e-07 -2213.3357 -2213.3357 -3383.4424 3383.4424
|
|
2680 2.4559536e-06 -2213.3369 -2213.3369 -3383.242 3383.242
|
|
2690 2.04435e-07 -2213.3373 -2213.3373 -3383.2971 3383.2971
|
|
2700 5.2193837e-08 -2213.3373 -2213.3373 -3383.4045 3383.4045
|
|
2710 2.2248992e-07 -2213.3374 -2213.3374 -3383.4457 3383.4457
|
|
2720 6.3894294e-09 -2213.3373 -2213.3373 -3383.4077 3383.4077
|
|
2730 3.4009444e-08 -2213.3374 -2213.3374 -3383.4107 3383.4107
|
|
2731 3.7599725e-08 -2213.3374 -2213.3374 -3383.3965 3383.3965
|
|
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 =
|
|
-2213.28494186 -2213.33735959 -2213.33736345
|
|
Force two-norm initial, final = 0.416059 0.00652415
|
|
Force max component initial, final = 0.0620187 0.000597394
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.159012 (90.4481)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0014863 (0.845426)
|
|
Outpt time (%) = 0.00118923 (0.676449)
|
|
Other time (%) = 0.0141172 (8.03005)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3965 3383.3965
|
|
2732 2.9810829e-16 -2213.3374 -2213.3374 -3383.3965 3383.3965
|
|
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 =
|
|
-2213.33736345 -2213.33736345 -2213.33736345
|
|
Force two-norm initial, final = 0.00652415 0.00652415
|
|
Force max component initial, final = 0.000597394 0.000597394
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.2106)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.78134)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000207663 (10.008)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2798 -2213.2798 -3385.8669 3385.8669
|
|
2610 1.7040237e-10 -2213.2798 -2213.2798 -3385.8669 3385.8669
|
|
2620 1.8683415e-09 -2213.2798 -2213.2798 -3385.8672 3385.8672
|
|
2630 9.1221664e-09 -2213.2798 -2213.2798 -3385.8686 3385.8686
|
|
2640 4.9017682e-08 -2213.2798 -2213.2798 -3385.8763 3385.8763
|
|
2650 1.9250486e-07 -2213.2799 -2213.2799 -3385.9044 3385.9044
|
|
2660 9.089345e-07 -2213.2804 -2213.2804 -3386.0444 3386.0444
|
|
2670 3.1799099e-06 -2213.2818 -2213.2818 -3386.5001 3386.5001
|
|
2680 1.0357916e-05 -2213.2863 -2213.2863 -3388.0562 3388.0562
|
|
2690 1.7328513e-05 -2213.2934 -2213.2934 -3388.5742 3388.5742
|
|
2700 5.5264506e-05 -2213.3181 -2213.3181 -3385.1349 3385.1349
|
|
2710 1.6937375e-06 -2213.3344 -2213.3344 -3383.9138 3383.9138
|
|
2720 6.8279703e-07 -2213.3355 -2213.3355 -3384.0353 3384.0353
|
|
2730 5.9228651e-08 -2213.3357 -2213.3357 -3383.7267 3383.7267
|
|
2740 5.1072837e-07 -2213.3361 -2213.3361 -3383.8144 3383.8144
|
|
2750 9.937537e-07 -2213.3367 -2213.3367 -3383.4911 3383.4911
|
|
2760 1.0067297e-07 -2213.337 -2213.337 -3383.4691 3383.4691
|
|
2770 4.5545296e-08 -2213.337 -2213.337 -3383.4432 3383.4432
|
|
2780 2.0828339e-07 -2213.3372 -2213.3372 -3383.4462 3383.4462
|
|
2790 3.0829778e-08 -2213.3372 -2213.3372 -3383.4287 3383.4287
|
|
2792 5.065885e-08 -2213.3372 -2213.3372 -3383.406 3383.406
|
|
Loop time of 0.187819 on 1 procs for 192 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27981598 -2213.3372268 -2213.33723483
|
|
Force two-norm initial, final = 0.444174 0.0098442
|
|
Force max component initial, final = 0.0705226 0.000946473
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 192 192
|
|
|
|
Pair time (%) = 0.169705 (90.3557)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00155497 (0.827907)
|
|
Outpt time (%) = 0.00127292 (0.677736)
|
|
Other time (%) = 0.015286 (8.13867)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3372 -2213.3372 -3383.406 3383.406
|
|
2800 1.1043502e-13 -2213.3372 -2213.3372 -3383.406 3383.406
|
|
2810 1.3938516e-12 -2213.3372 -2213.3372 -3383.406 3383.406
|
|
2820 7.7437761e-12 -2213.3372 -2213.3372 -3383.406 3383.406
|
|
2830 4.0020387e-11 -2213.3372 -2213.3372 -3383.406 3383.406
|
|
2840 1.6945892e-10 -2213.3372 -2213.3372 -3383.406 3383.406
|
|
2850 7.7327185e-10 -2213.3372 -2213.3372 -3383.4061 3383.4061
|
|
2860 3.100555e-09 -2213.3372 -2213.3372 -3383.4064 3383.4064
|
|
2870 1.3674382e-08 -2213.3372 -2213.3372 -3383.4073 3383.4073
|
|
2880 5.4477304e-08 -2213.3372 -2213.3372 -3383.4076 3383.4076
|
|
2890 2.6185963e-07 -2213.3372 -2213.3372 -3383.4164 3383.4164
|
|
2900 3.8580505e-09 -2213.3367 -2213.3367 -3383.5172 3383.5172
|
|
2910 4.5241789e-07 -2213.3369 -2213.3369 -3383.4711 3383.4711
|
|
2920 1.3176356e-06 -2213.3373 -2213.3373 -3383.3219 3383.3219
|
|
2930 6.1022808e-07 -2213.3373 -2213.3373 -3383.3267 3383.3267
|
|
2940 9.7594381e-08 -2213.3374 -2213.3374 -3383.425 3383.425
|
|
2941 1.0605999e-07 -2213.3374 -2213.3374 -3383.4267 3383.4267
|
|
Loop time of 0.144749 on 1 procs for 149 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33723483 -2213.33735083 -2213.3373536
|
|
Force two-norm initial, final = 0.0151109 0.00846635
|
|
Force max component initial, final = 0.00123145 0.000949348
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 149 149
|
|
|
|
Pair time (%) = 0.13068 (90.2807)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00119114 (0.8229)
|
|
Outpt time (%) = 0.000975609 (0.674001)
|
|
Other time (%) = 0.0119019 (8.22241)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.2637 -2213.2637 -3388.6009 3388.6009
|
|
2660 2.2628462e-10 -2213.2637 -2213.2637 -3388.6009 3388.6009
|
|
2670 2.4810846e-09 -2213.2637 -2213.2637 -3388.6009 3388.6009
|
|
2680 1.211469e-08 -2213.2637 -2213.2637 -3388.601 3388.601
|
|
2690 6.5120336e-08 -2213.2637 -2213.2637 -3388.6015 3388.6015
|
|
2700 2.5609694e-07 -2213.2638 -2213.2638 -3388.6033 3388.6033
|
|
2710 1.2171096e-06 -2213.2644 -2213.2644 -3388.6116 3388.6116
|
|
2720 4.3697542e-06 -2213.2663 -2213.2663 -3388.6341 3388.6341
|
|
2730 1.6210742e-05 -2213.2735 -2213.2735 -3388.689 3388.689
|
|
2740 3.4017884e-05 -2213.287 -2213.287 -3389.5087 3389.5087
|
|
2750 7.8391836e-05 -2213.3206 -2213.3206 -3384.4643 3384.4643
|
|
2760 1.3499288e-06 -2213.3362 -2213.3362 -3382.9629 3382.9629
|
|
2770 4.9767944e-07 -2213.3369 -2213.3369 -3383.2467 3383.2467
|
|
2780 3.7622932e-08 -2213.337 -2213.337 -3383.12 3383.12
|
|
2790 2.7826688e-07 -2213.3371 -2213.3371 -3383.2007 3383.2007
|
|
2800 5.8289212e-07 -2213.3373 -2213.3373 -3383.3395 3383.3395
|
|
2810 6.9401382e-08 -2213.3373 -2213.3373 -3383.5507 3383.5507
|
|
2820 1.8663931e-08 -2213.3373 -2213.3373 -3383.4758 3383.4758
|
|
2825 3.6973251e-08 -2213.3374 -2213.3374 -3383.4798 3383.4798
|
|
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 =
|
|
-2213.26367815 -2213.33735397 -2213.33735742
|
|
Force two-norm initial, final = 0.51185 0.00835275
|
|
Force max component initial, final = 0.072409 0.000705745
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.154093 (90.7652)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143576 (0.845702)
|
|
Outpt time (%) = 0.00112128 (0.660468)
|
|
Other time (%) = 0.0131209 (7.72858)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4798 3383.4798
|
|
2826 4.6294207e-16 -2213.3374 -2213.3374 -3383.4798 3383.4798
|
|
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 =
|
|
-2213.33735742 -2213.33735742 -2213.33735742
|
|
Force two-norm initial, final = 0.00813018 0.00813018
|
|
Force max component initial, final = 0.000708846 0.000708846
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184608 (87.9986)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.704626)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000236988 (11.2967)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3177 -2213.3177 -3386.0013 3386.0013
|
|
2610 1.2193613e-10 -2213.3177 -2213.3177 -3386.0013 3386.0013
|
|
2620 1.3369349e-09 -2213.3177 -2213.3177 -3386.0013 3386.0013
|
|
2630 6.5273801e-09 -2213.3177 -2213.3177 -3386.0016 3386.0016
|
|
2640 3.5069062e-08 -2213.3177 -2213.3177 -3386.003 3386.003
|
|
2650 1.3764049e-07 -2213.3178 -2213.3178 -3386.008 3386.008
|
|
2660 6.4793485e-07 -2213.3181 -2213.3181 -3386.0313 3386.0313
|
|
2670 2.2414074e-06 -2213.3191 -2213.3191 -3386.0873 3386.0873
|
|
2680 6.8871589e-06 -2213.3221 -2213.3221 -3385.9226 3385.9226
|
|
2690 9.9179521e-06 -2213.3259 -2213.3259 -3384.3535 3384.3535
|
|
2700 1.7491572e-05 -2213.3341 -2213.3341 -3383.6198 3383.6198
|
|
2710 9.8648681e-07 -2213.3359 -2213.3359 -3382.7854 3382.7854
|
|
2720 6.4326695e-07 -2213.3368 -2213.3368 -3383.269 3383.269
|
|
2730 7.8251934e-08 -2213.3369 -2213.3369 -3383.1856 3383.1856
|
|
2740 4.7215318e-07 -2213.3372 -2213.3372 -3383.2604 3383.2604
|
|
2750 3.3896182e-09 -2213.3374 -2213.3374 -3383.4058 3383.4058
|
|
2754 1.9998949e-08 -2213.3374 -2213.3374 -3383.3801 3383.3801
|
|
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 =
|
|
-2213.31771996 -2213.33737058 -2213.33737207
|
|
Force two-norm initial, final = 0.375735 0.00677355
|
|
Force max component initial, final = 0.0342566 0.00057647
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 154 154
|
|
|
|
Pair time (%) = 0.137317 (90.6579)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00122452 (0.808438)
|
|
Outpt time (%) = 0.00099802 (0.658902)
|
|
Other time (%) = 0.0119276 (7.87472)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3801 3383.3801
|
|
2755 3.2133597e-16 -2213.3374 -2213.3374 -3383.3801 3383.3801
|
|
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 =
|
|
-2213.33737207 -2213.33737207 -2213.33737207
|
|
Force two-norm initial, final = 0.00677355 0.00677355
|
|
Force max component initial, final = 0.00057647 0.00057647
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (89.5095)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.43051e-05 (0.692441)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000202417 (9.79804)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3077 -2213.3077 -3387.5492 3387.5492
|
|
2660 9.7970382e-11 -2213.3077 -2213.3077 -3387.5492 3387.5492
|
|
2670 1.0741762e-09 -2213.3077 -2213.3077 -3387.5491 3387.5491
|
|
2680 5.2446601e-09 -2213.3077 -2213.3077 -3387.5487 3387.5487
|
|
2690 2.8182133e-08 -2213.3077 -2213.3077 -3387.5465 3387.5465
|
|
2700 1.1067901e-07 -2213.3078 -2213.3078 -3387.5383 3387.5383
|
|
2710 5.2267627e-07 -2213.308 -2213.308 -3387.4966 3387.4966
|
|
2720 1.8315951e-06 -2213.3089 -2213.3089 -3387.3483 3387.3483
|
|
2730 6.2258967e-06 -2213.3116 -2213.3116 -3386.6721 3386.6721
|
|
2740 1.3666932e-05 -2213.3174 -2213.3174 -3386.0008 3386.0008
|
|
2750 2.7391783e-05 -2213.3291 -2213.3291 -3384.2184 3384.2184
|
|
2760 1.0191528e-06 -2213.3366 -2213.3366 -3383.5615 3383.5615
|
|
2770 2.9038459e-07 -2213.3369 -2213.3369 -3383.1712 3383.1712
|
|
2780 6.4715646e-07 -2213.3372 -2213.3372 -3383.0892 3383.0892
|
|
2790 7.1463202e-08 -2213.3373 -2213.3373 -3383.3775 3383.3775
|
|
2800 1.0062342e-08 -2213.3373 -2213.3373 -3383.3502 3383.3502
|
|
2810 4.8438813e-08 -2213.3374 -2213.3374 -3383.3483 3383.3483
|
|
2813 6.1723504e-08 -2213.3374 -2213.3374 -3383.388 3383.388
|
|
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 =
|
|
-2213.30772695 -2213.33736116 -2213.33736518
|
|
Force two-norm initial, final = 0.336793 0.0063977
|
|
Force max component initial, final = 0.0474694 0.000537403
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.143671 (90.4961)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132155 (0.832427)
|
|
Outpt time (%) = 0.00106049 (0.667984)
|
|
Other time (%) = 0.0127063 (8.0035)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3374 -2213.3374 -3383.388 3383.388
|
|
2814 2.866643e-16 -2213.3374 -2213.3374 -3383.388 3383.388
|
|
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 =
|
|
-2213.33736518 -2213.33736518 -2213.33736518
|
|
Force two-norm initial, final = 0.0063977 0.0063977
|
|
Force max component initial, final = 0.000537403 0.000537403
|
|
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 (%) = 1.66893e-05 (0.808968)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000196457 (9.52271)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3206 -2213.3206 -3386.146 3386.146
|
|
2710 8.5187884e-11 -2213.3206 -2213.3206 -3386.146 3386.146
|
|
2720 9.3403083e-10 -2213.3206 -2213.3206 -3386.1459 3386.1459
|
|
2730 4.5605376e-09 -2213.3206 -2213.3206 -3386.1455 3386.1455
|
|
2740 2.4509796e-08 -2213.3206 -2213.3206 -3386.1433 3386.1433
|
|
2750 9.6315912e-08 -2213.3206 -2213.3206 -3386.1353 3386.1353
|
|
2760 4.5614987e-07 -2213.3209 -2213.3209 -3386.0945 3386.0945
|
|
2770 1.6154356e-06 -2213.3216 -2213.3216 -3385.9493 3385.9493
|
|
2780 5.6724855e-06 -2213.3241 -2213.3241 -3385.2586 3385.2586
|
|
2790 1.1744169e-05 -2213.3287 -2213.3287 -3384.2599 3384.2599
|
|
2800 1.5076696e-05 -2213.3348 -2213.3348 -3383.8033 3383.8033
|
|
2810 3.4394239e-07 -2213.3365 -2213.3365 -3383.5174 3383.5174
|
|
2820 2.0034904e-07 -2213.337 -2213.337 -3383.1949 3383.1949
|
|
2830 5.1574054e-07 -2213.3372 -2213.3372 -3383.1722 3383.1722
|
|
2840 2.1860245e-08 -2213.3373 -2213.3373 -3383.4508 3383.4508
|
|
2850 3.7060001e-08 -2213.3374 -2213.3374 -3383.5704 3383.5704
|
|
2858 1.6285837e-08 -2213.3374 -2213.3374 -3383.3646 3383.3646
|
|
Loop time of 0.154405 on 1 procs for 158 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3205877 -2213.33737003 -2213.3373723
|
|
Force two-norm initial, final = 0.314054 0.00758249
|
|
Force max component initial, final = 0.0413709 0.000865145
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.139652 (90.4455)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0012815 (0.829959)
|
|
Outpt time (%) = 0.000990152 (0.641269)
|
|
Other time (%) = 0.012481 (8.08326)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3646 3383.3646
|
|
2859 4.0267105e-16 -2213.3374 -2213.3374 -3383.3646 3383.3646
|
|
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 =
|
|
-2213.3373723 -2213.3373723 -2213.3373723
|
|
Force two-norm initial, final = 0.00758249 0.00758249
|
|
Force max component initial, final = 0.000865145 0.000865145
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184989 (89.1942)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.862168)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000206232 (9.94367)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.308 -2213.308 -3385.8676 3385.8676
|
|
2660 8.7731412e-11 -2213.308 -2213.308 -3385.8676 3385.8676
|
|
2670 9.6190672e-10 -2213.308 -2213.308 -3385.8677 3385.8677
|
|
2680 4.6963712e-09 -2213.308 -2213.308 -3385.8682 3385.8682
|
|
2690 2.523182e-08 -2213.308 -2213.308 -3385.8708 3385.8708
|
|
2700 9.9035304e-08 -2213.3081 -2213.3081 -3385.88 3385.88
|
|
2710 4.6620686e-07 -2213.3083 -2213.3083 -3385.9252 3385.9252
|
|
2720 1.612538e-06 -2213.309 -2213.309 -3386.0598 3386.0598
|
|
2730 4.8216273e-06 -2213.3111 -2213.3111 -3386.2847 3386.2847
|
|
2740 5.4214002e-06 -2213.3137 -2213.3137 -3385.283 3385.283
|
|
2750 2.5006021e-05 -2213.3244 -2213.3244 -3384.6971 3384.6971
|
|
2760 8.4030293e-07 -2213.3351 -2213.3351 -3383.063 3383.063
|
|
2770 4.0815132e-07 -2213.3357 -2213.3357 -3383.3337 3383.3337
|
|
2780 1.4847117e-06 -2213.3365 -2213.3365 -3383.3545 3383.3545
|
|
2790 9.9962027e-08 -2213.3371 -2213.3371 -3383.2357 3383.2357
|
|
2800 3.2746987e-08 -2213.3371 -2213.3371 -3383.2494 3383.2494
|
|
2810 2.2959803e-07 -2213.3372 -2213.3372 -3383.321 3383.321
|
|
2820 5.8864623e-09 -2213.3373 -2213.3373 -3383.4262 3383.4262
|
|
2823 2.3695006e-08 -2213.3373 -2213.3373 -3383.4148 3383.4148
|
|
Loop time of 0.167671 on 1 procs for 173 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30802742 -2213.33734726 -2213.33734868
|
|
Force two-norm initial, final = 0.318708 0.00925545
|
|
Force max component initial, final = 0.0331928 0.000838572
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 173 173
|
|
|
|
Pair time (%) = 0.152005 (90.6567)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140166 (0.835959)
|
|
Outpt time (%) = 0.001122 (0.669165)
|
|
Other time (%) = 0.0131423 (7.83817)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3373 -2213.3373 -3383.4148 3383.4148
|
|
2824 6.2388916e-16 -2213.3373 -2213.3373 -3383.4148 3383.4148
|
|
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 =
|
|
-2213.33734868 -2213.33734868 -2213.33734868
|
|
Force two-norm initial, final = 0.00943823 0.00943823
|
|
Force max component initial, final = 0.000810831 0.000810831
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185084 (89.2812)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.80506)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000205517 (9.91374)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3147 -2213.3147 -3386.8996 3386.8996
|
|
2710 2.8059679e-10 -2213.3147 -2213.3147 -3386.8996 3386.8996
|
|
2720 3.076445e-09 -2213.3147 -2213.3147 -3386.8993 3386.8993
|
|
2730 1.5018514e-08 -2213.3147 -2213.3147 -3386.8981 3386.8981
|
|
2740 8.0636492e-08 -2213.3147 -2213.3147 -3386.8915 3386.8915
|
|
2750 3.1573816e-07 -2213.3149 -2213.3149 -3386.8674 3386.8674
|
|
2760 1.4683291e-06 -2213.3156 -2213.3156 -3386.743 3386.743
|
|
2770 4.8584627e-06 -2213.3176 -2213.3176 -3386.2891 3386.2891
|
|
2780 1.1021939e-05 -2213.322 -2213.322 -3384.2622 3384.2622
|
|
2790 9.5782876e-06 -2213.3255 -2213.3255 -3385.2613 3385.2613
|
|
2800 1.245522e-05 -2213.3311 -2213.3311 -3383.3577 3383.3577
|
|
2810 4.6119907e-08 -2213.3335 -2213.3335 -3383.0537 3383.0537
|
|
2820 1.4594446e-06 -2213.3341 -2213.3341 -3383.9171 3383.9171
|
|
2830 3.7541959e-06 -2213.3358 -2213.3358 -3383.3562 3383.3562
|
|
2840 3.6405752e-07 -2213.3371 -2213.3371 -3383.344 3383.344
|
|
2850 7.7945588e-08 -2213.3371 -2213.3371 -3383.3462 3383.3462
|
|
2860 2.4505397e-07 -2213.3372 -2213.3372 -3383.585 3383.585
|
|
2870 4.7891526e-08 -2213.3373 -2213.3373 -3383.4797 3383.4797
|
|
2880 6.4709515e-08 -2213.3373 -2213.3373 -3383.4448 3383.4448
|
|
2890 7.7431545e-09 -2213.3374 -2213.3374 -3383.4062 3383.4062
|
|
2895 2.0392798e-08 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
Loop time of 0.189468 on 1 procs for 195 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3146678 -2213.33735834 -2213.33736059
|
|
Force two-norm initial, final = 0.569977 0.00604391
|
|
Force max component initial, final = 0.0583255 0.000429058
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 195 195
|
|
|
|
Pair time (%) = 0.171707 (90.626)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00158072 (0.834292)
|
|
Outpt time (%) = 0.00124383 (0.656486)
|
|
Other time (%) = 0.0149362 (7.88324)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2896 2.5583651e-16 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
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 =
|
|
-2213.33736059 -2213.33736059 -2213.33736059
|
|
Force two-norm initial, final = 0.00604391 0.00604391
|
|
Force max component initial, final = 0.000429058 0.000429058
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (89.7214)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.832466)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000194788 (9.44618)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3215 -2213.3215 -3386.912 3386.912
|
|
2760 1.0109347e-10 -2213.3215 -2213.3215 -3386.912 3386.912
|
|
2770 1.108417e-09 -2213.3215 -2213.3215 -3386.9119 3386.9119
|
|
2780 5.4118042e-09 -2213.3215 -2213.3215 -3386.9116 3386.9116
|
|
2790 2.9079193e-08 -2213.3215 -2213.3215 -3386.9096 3386.9096
|
|
2800 1.1418605e-07 -2213.3216 -2213.3216 -3386.9022 3386.9022
|
|
2810 5.3882034e-07 -2213.3218 -2213.3218 -3386.8642 3386.8642
|
|
2820 1.8812452e-06 -2213.3226 -2213.3226 -3386.7256 3386.7256
|
|
2830 6.1178301e-06 -2213.3253 -2213.3253 -3386.0183 3386.0183
|
|
2840 9.4992383e-06 -2213.329 -2213.329 -3385.1137 3385.1137
|
|
2850 1.4129703e-05 -2213.3348 -2213.3348 -3383.6222 3383.6222
|
|
2860 1.1083682e-06 -2213.3365 -2213.3365 -3382.7527 3382.7527
|
|
2870 2.0742404e-07 -2213.3369 -2213.3369 -3383.3636 3383.3636
|
|
2880 4.3886921e-07 -2213.3371 -2213.3371 -3383.1231 3383.1231
|
|
2890 2.0845827e-07 -2213.3373 -2213.3373 -3383.4917 3383.4917
|
|
2900 2.5874354e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071
|
|
2910 9.0899436e-08 -2213.3374 -2213.3374 -3383.415 3383.415
|
|
2916 1.5268442e-08 -2213.3374 -2213.3374 -3383.4194 3383.4194
|
|
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 =
|
|
-2213.3214945 -2213.33736614 -2213.33736693
|
|
Force two-norm initial, final = 0.342119 0.00633855
|
|
Force max component initial, final = 0.0320861 0.000516644
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.14916 (90.3876)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135708 (0.822357)
|
|
Outpt time (%) = 0.00112104 (0.679326)
|
|
Other time (%) = 0.0133846 (8.11073)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3374 -2213.3374 -3383.4194 3383.4194
|
|
2917 2.8138792e-16 -2213.3374 -2213.3374 -3383.4194 3383.4194
|
|
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 =
|
|
-2213.33736693 -2213.33736693 -2213.33736693
|
|
Force two-norm initial, final = 0.00633855 0.00633855
|
|
Force max component initial, final = 0.000516644 0.000516644
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191498 (89.7731)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.782385)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000201464 (9.44451)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3063 -2213.3063 -3380.2884 3380.2884
|
|
2710 1.012952e-10 -2213.3063 -2213.3063 -3380.2885 3380.2885
|
|
2720 1.1105953e-09 -2213.3063 -2213.3063 -3380.2896 3380.2896
|
|
2730 5.4216774e-09 -2213.3063 -2213.3063 -3380.2944 3380.2944
|
|
2740 2.9110376e-08 -2213.3063 -2213.3063 -3380.3207 3380.3207
|
|
2750 1.1398071e-07 -2213.3064 -2213.3064 -3380.4164 3380.4164
|
|
2760 5.3025104e-07 -2213.3066 -2213.3066 -3380.894 3380.894
|
|
2770 1.7522662e-06 -2213.3074 -2213.3074 -3382.446 3382.446
|
|
2780 4.1412072e-06 -2213.3092 -2213.3092 -3387.333 3387.333
|
|
2790 6.5248254e-06 -2213.3121 -2213.3121 -3385.0549 3385.0549
|
|
2800 2.5792483e-05 -2213.3241 -2213.3241 -3385.0394 3385.0394
|
|
2810 1.2550368e-06 -2213.3354 -2213.3354 -3384.2462 3384.2462
|
|
2820 3.3748266e-07 -2213.3364 -2213.3364 -3383.3244 3383.3244
|
|
2830 1.0248302e-06 -2213.337 -2213.337 -3383.4189 3383.4189
|
|
2840 3.801422e-08 -2213.3371 -2213.3371 -3383.3078 3383.3078
|
|
2850 2.0852102e-07 -2213.3373 -2213.3373 -3383.3459 3383.3459
|
|
2860 6.1300371e-10 -2213.3373 -2213.3373 -3383.4077 3383.4077
|
|
2863 2.4000588e-09 -2213.3373 -2213.3373 -3383.4018 3383.4018
|
|
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 =
|
|
-2213.30631523 -2213.33729803 -2213.33729846
|
|
Force two-norm initial, final = 0.34246 0.0099442
|
|
Force max component initial, final = 0.0403646 0.00108433
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.146661 (90.8476)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131083 (0.811979)
|
|
Outpt time (%) = 0.00105834 (0.655579)
|
|
Other time (%) = 0.0124061 (7.68486)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3373 -2213.3373 -3383.4018 3383.4018
|
|
2870 4.5923534e-14 -2213.3373 -2213.3373 -3383.4018 3383.4018
|
|
2880 6.3417445e-13 -2213.3373 -2213.3373 -3383.4018 3383.4018
|
|
2890 3.7937707e-12 -2213.3373 -2213.3373 -3383.4018 3383.4018
|
|
2900 1.9176545e-11 -2213.3373 -2213.3373 -3383.4017 3383.4017
|
|
2910 8.4437026e-11 -2213.3373 -2213.3373 -3383.4016 3383.4016
|
|
2920 3.741469e-10 -2213.3373 -2213.3373 -3383.401 3383.401
|
|
2930 1.5558653e-09 -2213.3373 -2213.3373 -3383.3988 3383.3988
|
|
2940 6.6631864e-09 -2213.3373 -2213.3373 -3383.3916 3383.3916
|
|
2950 2.6287071e-08 -2213.3373 -2213.3373 -3383.3883 3383.3883
|
|
2960 1.0489135e-07 -2213.3373 -2213.3373 -3383.3991 3383.3991
|
|
2970 9.5763603e-10 -2213.3372 -2213.3372 -3383.3696 3383.3696
|
|
2980 8.6302248e-08 -2213.3373 -2213.3373 -3383.4854 3383.4854
|
|
2990 1.912277e-07 -2213.3373 -2213.3373 -3383.4255 3383.4255
|
|
3000 7.7632568e-09 -2213.3374 -2213.3374 -3383.27 3383.27
|
|
Loop time of 0.137421 on 1 procs for 137 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33729846 -2213.33735639 -2213.33735739
|
|
Force two-norm initial, final = 0.011405 0.00922687
|
|
Force max component initial, final = 0.000908399 0.00133541
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 137 137
|
|
|
|
Pair time (%) = 0.124254 (90.4182)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00117922 (0.858107)
|
|
Outpt time (%) = 0.000864029 (0.628746)
|
|
Other time (%) = 0.0111241 (8.09494)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3188 -2213.3188 -3381.332 3381.332
|
|
2760 1.7525608e-10 -2213.3188 -2213.3188 -3381.3321 3381.3321
|
|
2770 1.9215139e-09 -2213.3188 -2213.3188 -3381.3326 3381.3326
|
|
2780 9.3807498e-09 -2213.3188 -2213.3188 -3381.335 3381.335
|
|
2790 5.0377633e-08 -2213.3188 -2213.3188 -3381.3481 3381.3481
|
|
2800 1.9740273e-07 -2213.3189 -2213.3189 -3381.3957 3381.3957
|
|
2810 9.2182918e-07 -2213.3194 -2213.3194 -3381.6323 3381.6323
|
|
2820 3.0928579e-06 -2213.3207 -2213.3207 -3382.3913 3382.3913
|
|
2830 8.1001917e-06 -2213.3242 -2213.3242 -3384.7345 3384.7345
|
|
2840 1.1171294e-05 -2213.3284 -2213.3284 -3384.0934 3384.0934
|
|
2850 1.4976523e-05 -2213.3345 -2213.3345 -3384.2272 3384.2272
|
|
2860 1.751662e-06 -2213.3368 -2213.3368 -3383.5075 3383.5075
|
|
2870 2.4126043e-07 -2213.337 -2213.337 -3383.3905 3383.3905
|
|
2880 4.9145933e-07 -2213.3372 -2213.3372 -3383.4441 3383.4441
|
|
2890 5.153062e-07 -2213.3372 -2213.3372 -3383.066 3383.066
|
|
2900 1.0612696e-08 -2213.3374 -2213.3374 -3383.3759 3383.3759
|
|
2910 3.85759e-08 -2213.3374 -2213.3374 -3383.4217 3383.4217
|
|
2919 1.2462127e-08 -2213.3374 -2213.3374 -3383.3959 3383.3959
|
|
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 =
|
|
-2213.31881486 -2213.33737769 -2213.33737894
|
|
Force two-norm initial, final = 0.450456 0.00558478
|
|
Force max component initial, final = 0.0680572 0.000504366
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.150906 (90.3401)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013566 (0.812132)
|
|
Outpt time (%) = 0.00105762 (0.633149)
|
|
Other time (%) = 0.0137219 (8.21467)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3959 3383.3959
|
|
2920 2.1844275e-16 -2213.3374 -2213.3374 -3383.3959 3383.3959
|
|
Loop time of 0.00224519 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737894 -2213.33737894 -2213.33737894
|
|
Force two-norm initial, final = 0.00558478 0.00558478
|
|
Force max component initial, final = 0.000504366 0.000504366
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00201917 (89.9331)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.743337)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000209332 (9.32356)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3265 -2213.3265 -3383.9419 3383.9419
|
|
2810 4.3769897e-11 -2213.3265 -2213.3265 -3383.9419 3383.9419
|
|
2820 4.7989778e-10 -2213.3265 -2213.3265 -3383.9421 3383.9421
|
|
2830 2.3428938e-09 -2213.3265 -2213.3265 -3383.9425 3383.9425
|
|
2840 1.2583954e-08 -2213.3265 -2213.3265 -3383.9451 3383.9451
|
|
2850 4.9331164e-08 -2213.3265 -2213.3265 -3383.9544 3383.9544
|
|
2860 2.3103034e-07 -2213.3266 -2213.3266 -3384.0008 3384.0008
|
|
2870 7.8303419e-07 -2213.3269 -2213.3269 -3384.1497 3384.1497
|
|
2880 2.3636495e-06 -2213.328 -2213.328 -3384.6289 3384.6289
|
|
2890 5.2587972e-06 -2213.3302 -2213.3302 -3384.6992 3384.6992
|
|
2900 1.0709181e-05 -2213.3347 -2213.3347 -3383.5166 3383.5166
|
|
2910 2.3803767e-07 -2213.337 -2213.337 -3383.0378 3383.0378
|
|
2920 3.9410095e-08 -2213.3372 -2213.3372 -3383.3162 3383.3162
|
|
2930 1.3366528e-08 -2213.3372 -2213.3372 -3383.2041 3383.2041
|
|
2940 9.2824718e-08 -2213.3373 -2213.3373 -3383.2453 3383.2453
|
|
2950 1.7447759e-07 -2213.3374 -2213.3374 -3383.3984 3383.3984
|
|
2955 1.2193459e-08 -2213.3374 -2213.3374 -3383.3974 3383.3974
|
|
Loop time of 0.151089 on 1 procs for 155 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32645411 -2213.33738141 -2213.33738297
|
|
Force two-norm initial, final = 0.225114 0.00509785
|
|
Force max component initial, final = 0.0338543 0.000389173
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 155 155
|
|
|
|
Pair time (%) = 0.136178 (90.1313)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0012548 (0.830502)
|
|
Outpt time (%) = 0.00100422 (0.664654)
|
|
Other time (%) = 0.0126514 (8.37351)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3974 3383.3974
|
|
2956 1.820118e-16 -2213.3374 -2213.3374 -3383.3974 3383.3974
|
|
Loop time of 0.0021019 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738297 -2213.33738297 -2213.33738297
|
|
Force two-norm initial, final = 0.00509785 0.00509785
|
|
Force max component initial, final = 0.000389173 0.000389173
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187016 (88.9746)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.725953)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000216484 (10.2995)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.326 -2213.326 -3379.4072 3379.4072
|
|
2760 1.0874029e-10 -2213.326 -2213.326 -3379.4073 3379.4073
|
|
2770 1.1922393e-09 -2213.326 -2213.326 -3379.4083 3379.4083
|
|
2780 5.8206401e-09 -2213.326 -2213.326 -3379.4124 3379.4124
|
|
2790 3.1263392e-08 -2213.3261 -2213.3261 -3379.435 3379.435
|
|
2800 1.2258275e-07 -2213.3261 -2213.3261 -3379.517 3379.517
|
|
2810 5.7404422e-07 -2213.3264 -2213.3264 -3379.9265 3379.9265
|
|
2820 1.9486035e-06 -2213.3272 -2213.3272 -3381.2598 3381.2598
|
|
2830 5.2029969e-06 -2213.3293 -2213.3293 -3385.5307 3385.5307
|
|
2840 3.7925765e-06 -2213.3307 -2213.3307 -3383.0912 3383.0912
|
|
2850 5.7679406e-06 -2213.3336 -2213.3336 -3384.8578 3384.8578
|
|
2860 1.1590537e-06 -2213.3358 -2213.3358 -3383.5839 3383.5839
|
|
2870 3.361921e-07 -2213.336 -2213.336 -3383.1608 3383.1608
|
|
2880 9.1139052e-07 -2213.3364 -2213.3364 -3383.5053 3383.5053
|
|
2890 1.7262083e-06 -2213.3371 -2213.3371 -3383.4204 3383.4204
|
|
2900 2.1239119e-08 -2213.3373 -2213.3373 -3383.3925 3383.3925
|
|
2910 9.9527805e-08 -2213.3373 -2213.3373 -3383.3717 3383.3717
|
|
2919 1.9038751e-08 -2213.3374 -2213.3374 -3383.3962 3383.3962
|
|
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 =
|
|
-2213.3260462 -2213.3373502 -2213.33735231
|
|
Force two-norm initial, final = 0.354822 0.00866808
|
|
Force max component initial, final = 0.05243 0.000859367
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.148237 (90.4918)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137401 (0.838766)
|
|
Outpt time (%) = 0.00104737 (0.639371)
|
|
Other time (%) = 0.0131543 (8.03006)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3962 3383.3962
|
|
2920 5.2622516e-16 -2213.3374 -2213.3374 -3383.3962 3383.3962
|
|
Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735231 -2213.33735231 -2213.33735231
|
|
Force two-norm initial, final = 0.00866808 0.00866808
|
|
Force max component initial, final = 0.000859367 0.000859367
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019846 (90.331)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.672816)
|
|
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 -2213.3309 -2213.3309 -3376.2789 3376.2789
|
|
2810 1.0260923e-10 -2213.3309 -2213.3309 -3376.279 3376.279
|
|
2820 1.1250051e-09 -2213.3309 -2213.3309 -3376.2803 3376.2803
|
|
2830 5.492087e-09 -2213.3309 -2213.3309 -3376.2862 3376.2862
|
|
2840 2.9490239e-08 -2213.3309 -2213.3309 -3376.3186 3376.3186
|
|
2850 1.1549543e-07 -2213.3309 -2213.3309 -3376.4362 3376.4362
|
|
2860 5.3787277e-07 -2213.3312 -2213.3312 -3377.0239 3377.0239
|
|
2870 1.7824169e-06 -2213.332 -2213.332 -3378.9461 3378.9461
|
|
2880 3.9730856e-06 -2213.3336 -2213.3336 -3385.2485 3385.2485
|
|
2890 3.0157094e-06 -2213.3347 -2213.3347 -3383.1888 3383.1888
|
|
2900 3.6186903e-06 -2213.3359 -2213.3359 -3383.9255 3383.9255
|
|
2910 1.5204034e-06 -2213.337 -2213.337 -3383.6459 3383.6459
|
|
2920 1.2845762e-07 -2213.3371 -2213.3371 -3383.0974 3383.0974
|
|
2930 3.3702176e-07 -2213.3372 -2213.3372 -3383.2889 3383.2889
|
|
2940 3.6836329e-07 -2213.3373 -2213.3373 -3382.0768 3382.0768
|
|
2950 4.8212441e-09 -2213.3374 -2213.3374 -3383.4423 3383.4423
|
|
2960 1.2804756e-08 -2213.3374 -2213.3374 -3383.5568 3383.5568
|
|
2969 4.8589516e-09 -2213.3374 -2213.3374 -3383.3834 3383.3834
|
|
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 =
|
|
-2213.33085724 -2213.33738253 -2213.33738303
|
|
Force two-norm initial, final = 0.344674 0.00396779
|
|
Force max component initial, final = 0.0408801 0.000350596
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.151441 (90.4027)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00148773 (0.888102)
|
|
Outpt time (%) = 0.00105309 (0.628645)
|
|
Other time (%) = 0.0135365 (8.08059)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3374 -2213.3374 -3383.3834 3383.3834
|
|
2970 1.1026136e-16 -2213.3374 -2213.3374 -3383.3834 3383.3834
|
|
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 =
|
|
-2213.33738303 -2213.33738303 -2213.33738303
|
|
Force two-norm initial, final = 0.00396779 0.00396779
|
|
Force max component initial, final = 0.000350596 0.000350596
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00204873 (89.9696)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.743378)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000211477 (9.28699)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3314 -2213.3314 -3377.9572 3377.9572
|
|
2860 1.237587e-10 -2213.3314 -2213.3314 -3377.9573 3377.9573
|
|
2870 1.3568791e-09 -2213.3314 -2213.3314 -3377.9583 3377.9583
|
|
2880 6.6239102e-09 -2213.3314 -2213.3314 -3377.9626 3377.9626
|
|
2890 3.5562622e-08 -2213.3314 -2213.3314 -3377.9864 3377.9864
|
|
2900 1.3921866e-07 -2213.3315 -2213.3315 -3378.0727 3378.0727
|
|
2910 6.4669419e-07 -2213.3318 -2213.3318 -3378.504 3378.504
|
|
2920 2.1297316e-06 -2213.3327 -2213.3327 -3379.9122 3379.9122
|
|
2930 4.4686867e-06 -2213.3345 -2213.3345 -3384.4417 3384.4417
|
|
2940 3.6349793e-06 -2213.3358 -2213.3358 -3382.8969 3382.8969
|
|
2950 2.7151763e-06 -2213.3365 -2213.3365 -3384.9505 3384.9505
|
|
2960 1.2259107e-06 -2213.337 -2213.337 -3383.5232 3383.5232
|
|
2970 2.1278215e-07 -2213.3371 -2213.3371 -3383.7222 3383.7222
|
|
2980 3.1376215e-07 -2213.3373 -2213.3373 -3383.4809 3383.4809
|
|
2990 4.4583317e-08 -2213.3373 -2213.3373 -3382.6987 3382.6987
|
|
3000 1.0474313e-08 -2213.3374 -2213.3374 -3383.5575 3383.5575
|
|
3010 3.1117119e-08 -2213.3374 -2213.3374 -3383.4501 3383.4501
|
|
3020 6.1240054e-08 -2213.3374 -2213.3374 -3383.5881 3383.5881
|
|
3030 1.3849376e-09 -2213.3374 -2213.3374 -3383.3558 3383.3558
|
|
3033 2.2951125e-09 -2213.3374 -2213.3374 -3383.3899 3383.3899
|
|
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 =
|
|
-2213.33141383 -2213.33738516 -2213.33738528
|
|
Force two-norm initial, final = 0.378533 0.00271411
|
|
Force max component initial, final = 0.0398322 0.000242302
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 183 183
|
|
|
|
Pair time (%) = 0.166637 (90.9557)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.001477 (0.806193)
|
|
Outpt time (%) = 0.00118446 (0.646516)
|
|
Other time (%) = 0.0139084 (7.59162)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3374 -2213.3374 -3383.3899 3383.3899
|
|
3034 5.1591787e-17 -2213.3374 -2213.3374 -3383.3899 3383.3899
|
|
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 =
|
|
-2213.33738528 -2213.33738528 -2213.33738528
|
|
Force two-norm initial, final = 0.00271411 0.00271411
|
|
Force max component initial, final = 0.000242302 0.000242302
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192904 (86.3501)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.661686)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000290155 (12.9883)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3216 -2213.3216 -3391.2566 3391.2566
|
|
2810 8.3664862e-11 -2213.3216 -2213.3216 -3391.2565 3391.2565
|
|
2820 9.1731011e-10 -2213.3216 -2213.3216 -3391.2556 3391.2556
|
|
2830 4.4783966e-09 -2213.3216 -2213.3216 -3391.2519 3391.2519
|
|
2840 2.4054078e-08 -2213.3216 -2213.3216 -3391.2317 3391.2317
|
|
2850 9.4309413e-08 -2213.3217 -2213.3217 -3391.1581 3391.1581
|
|
2860 4.4164189e-07 -2213.3219 -2213.3219 -3390.7875 3390.7875
|
|
2870 1.4965201e-06 -2213.3226 -2213.3226 -3389.5382 3389.5382
|
|
2880 3.9909842e-06 -2213.3242 -2213.3242 -3384.7705 3384.7705
|
|
2890 3.5991798e-06 -2213.3258 -2213.3258 -3384.5109 3384.5109
|
|
2900 1.072161e-05 -2213.3309 -2213.3309 -3382.0583 3382.0583
|
|
2910 1.0742395e-06 -2213.3355 -2213.3355 -3380.0702 3380.0702
|
|
2920 7.0932074e-07 -2213.3365 -2213.3365 -3383.6359 3383.6359
|
|
2930 7.4342724e-08 -2213.3366 -2213.3366 -3383.3419 3383.3419
|
|
2940 5.4517328e-07 -2213.3369 -2213.3369 -3383.3672 3383.3672
|
|
2950 6.3663706e-07 -2213.3373 -2213.3373 -3383.3366 3383.3366
|
|
2960 3.7174647e-08 -2213.3373 -2213.3373 -3383.3605 3383.3605
|
|
2962 5.3857641e-08 -2213.3373 -2213.3373 -3383.372 3383.372
|
|
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 =
|
|
-2213.32163202 -2213.33734379 -2213.33734972
|
|
Force two-norm initial, final = 0.311234 0.00952052
|
|
Force max component initial, final = 0.0327328 0.000822605
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 162 162
|
|
|
|
Pair time (%) = 0.14547 (90.9124)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013721 (0.857503)
|
|
Outpt time (%) = 0.00107694 (0.673039)
|
|
Other time (%) = 0.0120921 (7.55705)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3373 -2213.3373 -3383.372 3383.372
|
|
2963 6.7962949e-16 -2213.3373 -2213.3373 -3383.372 3383.372
|
|
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 =
|
|
-2213.33734972 -2213.33734972 -2213.33734972
|
|
Force two-norm initial, final = 0.00985083 0.00985083
|
|
Force max component initial, final = 0.000904224 0.000904224
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193501 (89.9978)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.38283e-05 (0.643158)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000201225 (9.35906)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3282 -2213.3282 -3385.0592 3385.0592
|
|
2860 5.1761596e-11 -2213.3282 -2213.3282 -3385.0592 3385.0592
|
|
2870 5.6752669e-10 -2213.3282 -2213.3282 -3385.0591 3385.0591
|
|
2880 2.7708741e-09 -2213.3282 -2213.3282 -3385.059 3385.059
|
|
2890 1.4887386e-08 -2213.3282 -2213.3282 -3385.058 3385.058
|
|
2900 5.8434305e-08 -2213.3282 -2213.3282 -3385.0543 3385.0543
|
|
2910 2.7523623e-07 -2213.3284 -2213.3284 -3385.0356 3385.0356
|
|
2920 9.5148188e-07 -2213.3288 -2213.3288 -3384.9692 3384.9692
|
|
2930 2.8392443e-06 -2213.33 -2213.33 -3384.6547 3384.6547
|
|
2940 2.438559e-06 -2213.3311 -2213.3311 -3384.3239 3384.3239
|
|
2950 7.2149226e-06 -2213.3341 -2213.3341 -3383.8264 3383.8264
|
|
2960 2.7775271e-07 -2213.3371 -2213.3371 -3383.3991 3383.3991
|
|
2970 8.6025899e-08 -2213.3372 -2213.3372 -3383.2274 3383.2274
|
|
2980 1.2069978e-07 -2213.3373 -2213.3373 -3383.3294 3383.3294
|
|
2990 2.3864114e-08 -2213.3374 -2213.3374 -3383.492 3383.492
|
|
2992 4.39104e-08 -2213.3374 -2213.3374 -3383.3663 3383.3663
|
|
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 =
|
|
-2213.32819256 -2213.33735644 -2213.33735908
|
|
Force two-norm initial, final = 0.244804 0.00769169
|
|
Force max component initial, final = 0.0243447 0.00100171
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 142 142
|
|
|
|
Pair time (%) = 0.128144 (90.821)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00121498 (0.861108)
|
|
Outpt time (%) = 0.000941515 (0.667291)
|
|
Other time (%) = 0.0107946 (7.65061)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3663 3383.3663
|
|
2993 4.1435228e-16 -2213.3374 -2213.3374 -3383.3663 3383.3663
|
|
Loop time of 0.00215292 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735908 -2213.33735908 -2213.33735908
|
|
Force two-norm initial, final = 0.00769169 0.00769169
|
|
Force max component initial, final = 0.00100171 0.00100171
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193381 (89.8228)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.730897)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000203371 (9.44629)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3197 -2213.3197 -3384.4148 3384.4148
|
|
2910 9.1962604e-11 -2213.3197 -2213.3197 -3384.4148 3384.4148
|
|
2920 1.0083067e-09 -2213.3197 -2213.3197 -3384.415 3384.415
|
|
2930 4.9230692e-09 -2213.3197 -2213.3197 -3384.4155 3384.4155
|
|
2940 2.6454919e-08 -2213.3197 -2213.3197 -3384.4182 3384.4182
|
|
2950 1.0390032e-07 -2213.3198 -2213.3198 -3384.428 3384.428
|
|
2960 4.9087825e-07 -2213.32 -2213.32 -3384.4768 3384.4768
|
|
2970 1.7176318e-06 -2213.3208 -2213.3208 -3384.6305 3384.6305
|
|
2980 5.5888481e-06 -2213.3232 -2213.3232 -3385.0631 3385.0631
|
|
2990 6.6581618e-06 -2213.326 -2213.326 -3384.6532 3384.6532
|
|
3000 1.3163853e-05 -2213.3312 -2213.3312 -3383.9723 3383.9723
|
|
3010 4.8518496e-07 -2213.3367 -2213.3367 -3383.0554 3383.0554
|
|
3020 1.6271891e-07 -2213.337 -2213.337 -3383.4287 3383.4287
|
|
3030 3.1445978e-07 -2213.3372 -2213.3372 -3383.303 3383.303
|
|
3040 4.9317676e-08 -2213.3373 -2213.3373 -3383.3409 3383.3409
|
|
3050 1.4354104e-08 -2213.3373 -2213.3373 -3383.3781 3383.3781
|
|
3059 4.2296567e-08 -2213.3373 -2213.3373 -3383.3836 3383.3836
|
|
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 =
|
|
-2213.31969249 -2213.337339 -2213.33734323
|
|
Force two-norm initial, final = 0.326303 0.00695975
|
|
Force max component initial, final = 0.0551335 0.00051261
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 159 159
|
|
|
|
Pair time (%) = 0.141074 (91.0574)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0012846 (0.829154)
|
|
Outpt time (%) = 0.000987291 (0.637254)
|
|
Other time (%) = 0.0115829 (7.47624)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3836 3383.3836
|
|
3060 3.3924476e-16 -2213.3373 -2213.3373 -3383.3836 3383.3836
|
|
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 =
|
|
-2213.33734323 -2213.33734323 -2213.33734323
|
|
Force two-norm initial, final = 0.00695975 0.00695975
|
|
Force max component initial, final = 0.00051261 0.00051261
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00197887 (90.1194)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.90735e-05 (0.868621)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197887 (9.01194)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2212.763 -2212.763 -3609.4401 3609.4401
|
|
2860 1.0492307e-09 -2212.763 -2212.763 -3609.4399 3609.4399
|
|
2870 1.1503796e-08 -2212.763 -2212.763 -3609.4374 3609.4374
|
|
2880 5.6161438e-08 -2212.763 -2212.763 -3609.4269 3609.4269
|
|
2890 3.0160525e-07 -2212.7632 -2212.7632 -3609.3691 3609.3691
|
|
2900 1.1820478e-06 -2212.7637 -2212.7637 -3609.1577 3609.1577
|
|
2910 5.5202012e-06 -2212.7663 -2212.7663 -3608.0724 3608.0724
|
|
2920 1.8586085e-05 -2212.7743 -2212.7743 -3604.1308 3604.1308
|
|
2930 4.4395434e-05 -2212.7916 -2212.7916 -3584.0283 3584.0283
|
|
2940 3.2225388e-05 -2212.8025 -2212.8025 -3562.734 3562.734
|
|
2950 3.4003289e-05 -2212.8151 -2212.8151 -3538.9298 3538.9298
|
|
2960 1.7112983e-05 -2212.8238 -2212.8238 -3536.9584 3536.9584
|
|
2970 1.137284e-06 -2212.8256 -2212.8256 -3534.0292 3534.0292
|
|
2980 2.0441535e-06 -2212.8264 -2212.8264 -3536.9608 3536.9608
|
|
2990 2.7347902e-07 -2212.8268 -2212.8268 -3540.4809 3540.4809
|
|
3000 6.7523294e-08 -2212.8269 -2212.8269 -3540.3781 3540.3781
|
|
3010 2.8994981e-07 -2212.827 -2212.827 -3540.4676 3540.4676
|
|
3020 3.510261e-08 -2212.8271 -2212.8271 -3540.1321 3540.1321
|
|
3030 7.3206587e-09 -2212.8271 -2212.8271 -3540.113 3540.113
|
|
3040 3.7709388e-08 -2212.8272 -2212.8272 -3540.033 3540.033
|
|
3048 1.2552992e-07 -2212.8272 -2212.8272 -3539.7333 3539.7333
|
|
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 =
|
|
-2212.76298089 -2212.82720184 -2212.82721253
|
|
Force two-norm initial, final = 1.10218 0.00991086
|
|
Force max component initial, final = 0.243689 0.000764141
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 198 198
|
|
|
|
Pair time (%) = 0.179228 (91.5756)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159526 (0.815089)
|
|
Outpt time (%) = 0.00124979 (0.638574)
|
|
Other time (%) = 0.0136428 (6.97071)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3048 0 -2212.8272 -2212.8272 -3539.7333 3539.7333
|
|
3050 2.8506689e-15 -2212.8272 -2212.8272 -3539.7333 3539.7333
|
|
3060 1.4957316e-13 -2212.8272 -2212.8272 -3539.7333 3539.7333
|
|
3070 1.4028572e-12 -2212.8272 -2212.8272 -3539.7333 3539.7333
|
|
3080 6.4845726e-12 -2212.8272 -2212.8272 -3539.7333 3539.7333
|
|
3090 3.4552569e-11 -2212.8272 -2212.8272 -3539.7332 3539.7332
|
|
3100 1.3374305e-10 -2212.8272 -2212.8272 -3539.7329 3539.7329
|
|
3110 6.4760731e-10 -2212.8272 -2212.8272 -3539.7312 3539.7312
|
|
3115 1.2097023e-09 -2212.8272 -2212.8272 -3539.7293 3539.7293
|
|
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 =
|
|
-2212.82721253 -2212.82721314 -2212.82721322
|
|
Force two-norm initial, final = 0.0100874 0.00999068
|
|
Force max component initial, final = 0.000875964 0.000863406
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 67 67
|
|
|
|
Pair time (%) = 0.0617516 (91.5206)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000549316 (0.814129)
|
|
Outpt time (%) = 0.000459433 (0.680914)
|
|
Other time (%) = 0.00471258 (6.9844)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.3262 -2213.3262 -3389.4062 3389.4062
|
|
2910 5.9991503e-11 -2213.3262 -2213.3262 -3389.4061 3389.4061
|
|
2920 6.5775441e-10 -2213.3262 -2213.3262 -3389.4054 3389.4054
|
|
2930 3.2112495e-09 -2213.3262 -2213.3262 -3389.4021 3389.4021
|
|
2940 1.7248963e-08 -2213.3262 -2213.3262 -3389.3845 3389.3845
|
|
2950 6.764087e-08 -2213.3263 -2213.3263 -3389.3202 3389.3202
|
|
2960 3.1710654e-07 -2213.3264 -2213.3264 -3388.9968 3388.9968
|
|
2970 1.0803082e-06 -2213.3269 -2213.3269 -3387.915 3387.915
|
|
2980 3.1663785e-06 -2213.3283 -2213.3283 -3383.9522 3383.9522
|
|
2990 5.7913122e-06 -2213.3306 -2213.3306 -3384.0264 3384.0264
|
|
3000 1.0918104e-05 -2213.3353 -2213.3353 -3382.2259 3382.2259
|
|
3010 5.5366342e-07 -2213.3371 -2213.3371 -3380.4443 3380.4443
|
|
3020 8.0612635e-08 -2213.3373 -2213.3373 -3383.4244 3383.4244
|
|
3030 1.1962461e-07 -2213.3374 -2213.3374 -3383.5351 3383.5351
|
|
3040 1.2661151e-08 -2213.3374 -2213.3374 -3383.3305 3383.3305
|
|
3050 2.3666466e-08 -2213.3374 -2213.3374 -3383.4909 3383.4909
|
|
3052 3.1581381e-08 -2213.3374 -2213.3374 -3383.4589 3383.4589
|
|
Loop time of 0.152909 on 1 procs for 152 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3262134 -2213.33737531 -2213.33737831
|
|
Force two-norm initial, final = 0.263548 0.00525831
|
|
Force max component initial, final = 0.043439 0.000504567
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 152 152
|
|
|
|
Pair time (%) = 0.139029 (90.9227)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00123119 (0.80518)
|
|
Outpt time (%) = 0.000988483 (0.646452)
|
|
Other time (%) = 0.0116603 (7.62567)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.4589 3383.4589
|
|
3053 1.9365056e-16 -2213.3374 -2213.3374 -3383.4589 3383.4589
|
|
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 =
|
|
-2213.33737831 -2213.33737831 -2213.33737831
|
|
Force two-norm initial, final = 0.00525831 0.00525831
|
|
Force max component initial, final = 0.000504567 0.000504567
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.1185)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.45435e-05 (0.700184)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000211477 (10.1814)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3243 -2213.3243 -3390.9473 3390.9473
|
|
2960 1.184482e-10 -2213.3243 -2213.3243 -3390.9472 3390.9472
|
|
2970 1.2986599e-09 -2213.3243 -2213.3243 -3390.9464 3390.9464
|
|
2980 6.3397771e-09 -2213.3243 -2213.3243 -3390.9427 3390.9427
|
|
2990 3.4039953e-08 -2213.3243 -2213.3243 -3390.9229 3390.9229
|
|
3000 1.3328801e-07 -2213.3243 -2213.3243 -3390.8507 3390.8507
|
|
3010 6.2010031e-07 -2213.3246 -2213.3246 -3390.4858 3390.4858
|
|
3020 2.0510181e-06 -2213.3255 -2213.3255 -3389.2402 3389.2402
|
|
3030 4.7691708e-06 -2213.3275 -2213.3275 -3384.3457 3384.3457
|
|
3040 6.5801376e-06 -2213.33 -2213.33 -3383.6828 3383.6828
|
|
3050 1.0950952e-05 -2213.3349 -2213.3349 -3381.8089 3381.8089
|
|
3060 1.5763877e-06 -2213.3369 -2213.3369 -3383.7634 3383.7634
|
|
3070 1.7574687e-07 -2213.337 -2213.337 -3383.4546 3383.4546
|
|
3080 3.5316683e-07 -2213.3371 -2213.3371 -3383.4189 3383.4189
|
|
3090 4.7320042e-08 -2213.3373 -2213.3373 -3383.3601 3383.3601
|
|
3100 1.2395149e-08 -2213.3373 -2213.3373 -3383.4087 3383.4087
|
|
3110 4.9636984e-08 -2213.3373 -2213.3373 -3383.3937 3383.3937
|
|
3120 1.1899935e-07 -2213.3374 -2213.3374 -3383.3788 3383.3788
|
|
3125 3.1641557e-08 -2213.3374 -2213.3374 -3383.4002 3383.4002
|
|
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 =
|
|
-2213.32425052 -2213.33737124 -2213.33737471
|
|
Force two-norm initial, final = 0.370323 0.00545406
|
|
Force max component initial, final = 0.0384054 0.000453125
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.154355 (90.1205)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139642 (0.815302)
|
|
Outpt time (%) = 0.00110745 (0.64659)
|
|
Other time (%) = 0.0144174 (8.41764)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -2213.3374 -2213.3374 -3383.4002 3383.4002
|
|
3126 2.0833675e-16 -2213.3374 -2213.3374 -3383.4002 3383.4002
|
|
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 =
|
|
-2213.33737471 -2213.33737471 -2213.33737471
|
|
Force two-norm initial, final = 0.00545406 0.00545406
|
|
Force max component initial, final = 0.000453125 0.000453125
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185227 (89.094)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.802752)
|
|
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 -2213.3211 -2213.3211 -3392.4563 3392.4563
|
|
3010 1.3626675e-10 -2213.3211 -2213.3211 -3392.4563 3392.4563
|
|
3020 1.4940133e-09 -2213.3211 -2213.3211 -3392.4553 3392.4553
|
|
3030 7.2932656e-09 -2213.3211 -2213.3211 -3392.4511 3392.4511
|
|
3040 3.9154112e-08 -2213.3211 -2213.3211 -3392.4283 3392.4283
|
|
3050 1.5323391e-07 -2213.3212 -2213.3212 -3392.3451 3392.3451
|
|
3060 7.1101167e-07 -2213.3215 -2213.3215 -3391.9246 3391.9246
|
|
3070 2.326522e-06 -2213.3225 -2213.3225 -3390.4871 3390.4871
|
|
3080 4.882061e-06 -2213.3245 -2213.3245 -3384.8546 3384.8546
|
|
3090 6.7174193e-06 -2213.3272 -2213.3272 -3384.4494 3384.4494
|
|
3100 1.4327697e-05 -2213.3338 -2213.3338 -3381.1908 3381.1908
|
|
3110 1.9900872e-06 -2213.3368 -2213.3368 -3383.5927 3383.5927
|
|
3120 2.0810268e-07 -2213.3368 -2213.3368 -3383.1998 3383.1998
|
|
3130 4.2449745e-07 -2213.337 -2213.337 -3383.3207 3383.3207
|
|
3140 9.9993671e-07 -2213.3372 -2213.3372 -3383.6979 3383.6979
|
|
3150 8.7628341e-09 -2213.3373 -2213.3373 -3383.4559 3383.4559
|
|
3160 3.9380468e-08 -2213.3374 -2213.3374 -3383.4155 3383.4155
|
|
3170 8.9346972e-09 -2213.3374 -2213.3374 -3383.3487 3383.3487
|
|
3172 2.6114415e-08 -2213.3374 -2213.3374 -3383.3759 3383.3759
|
|
Loop time of 0.169301 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32111072 -2213.33737674 -2213.33737958
|
|
Force two-norm initial, final = 0.397202 0.00546314
|
|
Force max component initial, final = 0.0607124 0.000459025
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.152452 (90.0482)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00146413 (0.864808)
|
|
Outpt time (%) = 0.0011549 (0.682157)
|
|
Other time (%) = 0.0142295 (8.40487)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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 -3383.3759 3383.3759
|
|
3173 2.090311e-16 -2213.3374 -2213.3374 -3383.3759 3383.3759
|
|
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 =
|
|
-2213.33737958 -2213.33737958 -2213.33737958
|
|
Force two-norm initial, final = 0.00546314 0.00546314
|
|
Force max component initial, final = 0.000459025 0.000459025
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192499 (89.9109)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.712695)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000200748 (9.37639)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 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 39.1789 on 1 procs for 22 steps with 511 atoms
|
|
|
|
TAD stats:
|
|
NEB time (%) = 18.1759 (46.3922)
|
|
Dynamics time (%) = 0 (0)
|
|
Quench time (%) = 0 (0)
|
|
Comm time (%) = 0 (0)
|
|
Output time (%) = 0 (0)
|
|
Other time (%) = 21.0029 (53.6078)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|