forked from lijiext/lammps
7263 lines
300 KiB
Groff
7263 lines
300 KiB
Groff
LAMMPS (1 Feb 2014)
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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 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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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 2.31311 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 2.2278 (96.312)
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Neigh time (%) = 0.0388269 (1.67856)
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Comm time (%) = 0.00949049 (0.410292)
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Outpt time (%) = 0.000833035 (0.0360136)
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Other time (%) = 0.0361559 (1.56309)
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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 2.835
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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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# [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 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 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 neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb
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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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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 0.0568161 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 (%) = 2.28194 (4016.37)
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Neigh time (%) = 0.0401781 (70.716)
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Comm time (%) = 0.00995302 (17.518)
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Outpt time (%) = 0.000968218 (1.70413)
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Other time (%) = -2.27623 (-4006.31)
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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 = 4.12988 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 = 4.12988 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 9.339049 -2208.7139 -2208.7139 -3303.3738 3303.3738
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1170 26.319732 -2210.2079 -2210.2079 -3606.5404 3606.5404
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1180 38.754197 -2211.2879 -2211.2879 -3107.5716 3107.5716
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1190 131.62115 -2203.5588 -2203.5588 -3474.9592 3474.9592
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1200 28.265826 -2208.2422 -2208.2422 -3889.2234 3889.2234
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1210 3.3362767 -2208.9504 -2208.9504 -4062.5022 4062.5022
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1220 23.534079 -2210.9414 -2210.9414 -3516.7741 3516.7741
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1230 6.3960767 -2212.4629 -2212.4629 -3406.7057 3406.7057
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1240 1.1288494 -2212.8954 -2212.8954 -3403.0698 3403.0698
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1250 4.7297997 -2213.0429 -2213.0429 -3350.834 3350.834
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1260 0.055385466 -2213.2538 -2213.2538 -3389.4258 3389.4258
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1270 1.1333373 -2213.2784 -2213.2784 -3379.6668 3379.6668
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1280 0.0087494567 -2213.2429 -2213.2429 -3389.3408 3389.3408
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1290 0.031264789 -2213.2468 -2213.2468 -3388.2541 3388.2541
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1300 0.0079481058 -2213.2465 -2213.2465 -3388.2831 3388.2831
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1310 0.032898273 -2213.2419 -2213.2419 -3387.7037 3387.7037
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1320 3.610966e-05 -2213.2384 -2213.2384 -3388.4585 3388.4585
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1330 0.0017151963 -2213.2382 -2213.2382 -3388.557 3388.557
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1340 0.0047601944 -2213.2371 -2213.2371 -3388.8899 3388.8899
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1350 1.9535421e-05 -2213.2372 -2213.2372 -3388.9806 3388.9806
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Loop time of 0.207195 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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-2208.17179809 -2213.23721478 -2213.23723131
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Force two-norm initial, final = 11.6554 0.00915344
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Force max component initial, final = 6.62337 0.00122829
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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 (%) = 0.181967 (87.8238)
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Neigh time (%) = 0.00267339 (1.29028)
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Comm time (%) = 0.00176573 (0.852206)
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Outpt time (%) = 0.00134373 (0.648532)
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Other time (%) = 0.0194457 (9.38519)
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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: 14250 ave 14250 max 14250 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14250
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Ave neighs/atom = 27.8865
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Neighbor list builds = 4
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Dangerous builds = 0
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Memory usage per processor = 4.12988 Mbytes
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Step Temp PotEng pe Press press
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1350 0 -2213.2372 -2213.2372 -3388.9807 3388.9807
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1360 6.8824211e-06 -2213.2372 -2213.2372 -3388.9809 3388.9809
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1365 2.707132e-05 -2213.2373 -2213.2373 -3388.9812 3388.9812
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Loop time of 0.0162449 on 1 procs for 15 steps with 511 atoms
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-2213.23723131 -2213.23727741 -2213.23729092
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Force two-norm initial, final = 0.00915344 0.00859046
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Force max component initial, final = 0.00122829 0.00103979
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 15 15
|
|
|
|
Pair time (%) = 0.014168 (87.2153)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000125647 (0.773453)
|
|
Outpt time (%) = 6.79493e-05 (0.418281)
|
|
Other time (%) = 0.00188327 (11.593)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 0 -2212.7878 -2212.7878 -3603.9978 3603.9978
|
|
1560 0.075253296 -2212.7922 -2212.7922 -3601.278 3601.278
|
|
1570 0.35342101 -2212.8118 -2212.8118 -3576.8153 3576.8153
|
|
1580 0.2571884 -2212.8169 -2212.8169 -3558.2234 3558.2234
|
|
1590 0.8183539 -2212.8189 -2212.8189 -3515.4711 3515.4711
|
|
1600 0.00050262247 -2212.8251 -2212.8251 -3529.3534 3529.3534
|
|
1610 0.013132104 -2212.8258 -2212.8258 -3530.4154 3530.4154
|
|
1620 0.026790179 -2212.827 -2212.827 -3539.0195 3539.0195
|
|
1630 0.00030490304 -2212.827 -2212.827 -3540.6051 3540.6051
|
|
1640 0.0012944984 -2212.8271 -2212.8271 -3540.2877 3540.2877
|
|
1650 0.00029215885 -2212.8272 -2212.8272 -3539.2527 3539.2527
|
|
1660 0.00011059079 -2212.8272 -2212.8272 -3539.2752 3539.2752
|
|
1670 0.00041107376 -2212.8273 -2212.8273 -3539.3091 3539.3091
|
|
1680 0.0012934956 -2212.8273 -2212.8273 -3538.9301 3538.9301
|
|
Loop time of 0.131214 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.78775693 -2212.8272676 -2212.82728753
|
|
Force two-norm initial, final = 0.997487 0.00879838
|
|
Force max component initial, final = 0.231841 0.000767274
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.118719 (90.4775)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00108743 (0.828742)
|
|
Outpt time (%) = 0.000798702 (0.608701)
|
|
Other time (%) = 0.0106087 (8.08501)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14248 ave 14248 max 14248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14248
|
|
Ave neighs/atom = 27.8826
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1680 0 -2212.8273 -2212.8273 -3538.939 3538.939
|
|
1681 5.0891139e-08 -2212.8273 -2212.8273 -3538.939 3538.939
|
|
Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82728753 -2212.82728753 -2212.82728753
|
|
Force two-norm initial, final = 0.0088348 0.0088348
|
|
Force max component initial, final = 0.000860247 0.000860247
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193071 (89.8879)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.688201)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000202417 (9.42391)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2209.3761 -2209.3761 -3142.2135 3142.2135
|
|
1960 6.5480048 -2209.758 -2209.758 -3201.374 3201.374
|
|
1970 19.129584 -2210.9134 -2210.9134 -3476.8164 3476.8164
|
|
1980 1.1208043 -2211.4058 -2211.4058 -3529.4871 3529.4871
|
|
1990 0.012158312 -2211.6786 -2211.6786 -3484.7737 3484.7737
|
|
2000 0.76421246 -2211.7067 -2211.7067 -3495.0593 3495.0593
|
|
2010 0.045000101 -2211.6678 -2211.6678 -3489.6552 3489.6552
|
|
2020 0.33622183 -2211.6536 -2211.6536 -3491.9636 3491.9636
|
|
2030 0.00068368412 -2211.6092 -2211.6092 -3489.1235 3489.1235
|
|
2040 0.028363002 -2211.5898 -2211.5898 -3486.4892 3486.4892
|
|
2050 0.13141033 -2211.4433 -2211.4433 -3479.384 3479.384
|
|
2060 0.0068900378 -2211.3135 -2211.3135 -3469.5926 3469.5926
|
|
2070 0.0034037672 -2211.323 -2211.323 -3480.6029 3480.6029
|
|
2080 0.00013079643 -2211.3252 -2211.3252 -3476.4961 3476.4961
|
|
2090 0.0013526193 -2211.3265 -2211.3265 -3477.8428 3477.8428
|
|
2100 0.0018412056 -2211.3312 -2211.3312 -3476.1315 3476.1315
|
|
2110 4.5013378e-05 -2211.3299 -2211.3299 -3475.8077 3475.8077
|
|
2120 0.00028077602 -2211.3269 -2211.3269 -3476.7666 3476.7666
|
|
2130 0.0018640052 -2211.3091 -2211.3091 -3475.6628 3475.6628
|
|
2134 0.0043683213 -2211.3059 -2211.3059 -3476.163 3476.163
|
|
Loop time of 0.186849 on 1 procs for 184 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2209.37612156 -2211.30597889 -2211.30594987
|
|
Force two-norm initial, final = 9.66579 0.00623716
|
|
Force max component initial, final = 5.33469 0.000940579
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 184 184
|
|
|
|
Pair time (%) = 0.168669 (90.27)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00152135 (0.814213)
|
|
Outpt time (%) = 0.0012536 (0.670918)
|
|
Other time (%) = 0.0154054 (8.24484)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14232 ave 14232 max 14232 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14232
|
|
Ave neighs/atom = 27.8513
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2134 0 -2211.3059 -2211.3059 -3476.193 3476.193
|
|
2135 2.5364307e-08 -2211.3059 -2211.3059 -3476.193 3476.193
|
|
Loop time of 0.00218916 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.30594987 -2211.30594987 -2211.30594987
|
|
Force two-norm initial, final = 0.00623716 0.00623716
|
|
Force max component initial, final = 0.000940579 0.000940579
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00195694 (89.3923)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.718798)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000216484 (9.88891)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14240 ave 14240 max 14240 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14240
|
|
Ave neighs/atom = 27.8669
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2212.7804 -2212.7804 -3607.4239 3607.4239
|
|
2360 0.082495175 -2212.7852 -2212.7852 -3604.5742 3604.5742
|
|
2370 0.40450738 -2212.8066 -2212.8066 -3578.3956 3578.3956
|
|
2380 0.29204562 -2212.8125 -2212.8125 -3558.7542 3558.7542
|
|
2390 0.00051138223 -2212.8212 -2212.8212 -3545.3965 3545.3965
|
|
2400 0.034255067 -2212.8233 -2212.8233 -3543.804 3543.804
|
|
2410 0.050505085 -2212.8245 -2212.8245 -3547.8034 3547.8034
|
|
2420 0.003681014 -2212.826 -2212.826 -3547.1261 3547.1261
|
|
2430 0.012538797 -2212.8267 -2212.8267 -3544.2132 3544.2132
|
|
2440 0.003565326 -2212.8269 -2212.8269 -3541.5506 3541.5506
|
|
2450 0.0014900092 -2212.827 -2212.827 -3541.5835 3541.5835
|
|
2460 0.0031527004 -2212.8271 -2212.8271 -3541.3354 3541.3354
|
|
2470 0.00015221054 -2212.8272 -2212.8272 -3540.9199 3540.9199
|
|
2480 0.00048296329 -2212.8272 -2212.8272 -3540.5689 3540.5689
|
|
2490 0.00020480526 -2212.8272 -2212.8272 -3540.2291 3540.2291
|
|
2500 0.0008213078 -2212.8273 -2212.8273 -3539.666 3539.666
|
|
2505 0.00023111931 -2212.8273 -2212.8273 -3539.5236 3539.5236
|
|
Loop time of 0.154501 on 1 procs for 155 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.78036283 -2212.82727112 -2212.82727319
|
|
Force two-norm initial, final = 1.04323 0.00492216
|
|
Force max component initial, final = 0.23682 0.0004891
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 155 155
|
|
|
|
Pair time (%) = 0.140906 (91.2005)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00128508 (0.831759)
|
|
Outpt time (%) = 0.000999451 (0.64689)
|
|
Other time (%) = 0.0113108 (7.32087)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14248 ave 14248 max 14248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14248
|
|
Ave neighs/atom = 27.8826
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2505 0 -2212.8273 -2212.8273 -3539.5252 3539.5252
|
|
2506 1.5889534e-08 -2212.8273 -2212.8273 -3539.5252 3539.5252
|
|
Loop time of 0.00214505 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82727319 -2212.82727319 -2212.82727319
|
|
Force two-norm initial, final = 0.00493664 0.00493664
|
|
Force max component initial, final = 0.000537372 0.000537372
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192928 (89.9411)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.689119)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000200987 (9.36979)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2208.8483 -2208.8483 -3052.5382 3052.5382
|
|
2810 8.3805311 -2209.3355 -2209.3355 -3128.199 3128.199
|
|
2820 21.074607 -2210.6071 -2210.6071 -3477.0409 3477.0409
|
|
2830 1.1929555 -2211.1554 -2211.1554 -3554.8556 3554.8556
|
|
2840 3.7106705 -2211.4863 -2211.4863 -3437.0635 3437.0635
|
|
2850 0.89288013 -2211.6845 -2211.6845 -3481.0602 3481.0602
|
|
2860 0.09225448 -2211.6008 -2211.6008 -3498.8639 3498.8639
|
|
2870 0.21554694 -2211.496 -2211.496 -3476.7276 3476.7276
|
|
2880 0.00094724217 -2211.3635 -2211.3635 -3482.0793 3482.0793
|
|
2890 0.025202801 -2211.3542 -2211.3542 -3469.5651 3469.5651
|
|
2900 0.0076267194 -2211.2989 -2211.2989 -3462.8165 3462.8165
|
|
2910 0.00172067 -2211.3005 -2211.3005 -3476.4311 3476.4311
|
|
2920 0.011361395 -2211.2916 -2211.2916 -3475.7274 3475.7274
|
|
2930 0.0094466745 -2211.2721 -2211.2721 -3472.6549 3472.6549
|
|
2940 0.001035578 -2211.275 -2211.275 -3475.4379 3475.4379
|
|
2950 7.9705589e-05 -2211.2836 -2211.2836 -3475.2234 3475.2234
|
|
2956 0.00031204727 -2211.2842 -2211.2842 -3475.8387 3475.8387
|
|
Loop time of 0.158589 on 1 procs for 156 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2208.84830982 -2211.28403499 -2211.28421299
|
|
Force two-norm initial, final = 11.0399 0.00803944
|
|
Force max component initial, final = 6.46908 0.00302644
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 156 156
|
|
|
|
Pair time (%) = 0.142677 (89.9663)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00128555 (0.810619)
|
|
Outpt time (%) = 0.00103307 (0.651411)
|
|
Other time (%) = 0.0135937 (8.57163)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14232 ave 14232 max 14232 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14232
|
|
Ave neighs/atom = 27.8513
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2956 0 -2211.2842 -2211.2842 -3475.8409 3475.8409
|
|
2957 4.2140559e-08 -2211.2842 -2211.2842 -3475.8409 3475.8409
|
|
Loop time of 0.00216794 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.28421299 -2211.28421299 -2211.28421299
|
|
Force two-norm initial, final = 0.00803944 0.00803944
|
|
Force max component initial, final = 0.00302644 0.00302644
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192618 (88.8486)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.681843)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000226974 (10.4696)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14240 ave 14240 max 14240 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14240
|
|
Ave neighs/atom = 27.8669
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 0 -2213.2863 -2213.2863 -3390.9484 3390.9484
|
|
1610 0.0097072182 -2213.2868 -2213.2868 -3390.5097 3390.5097
|
|
1620 0.07086768 -2213.2908 -2213.2908 -3387.1013 3387.1013
|
|
1630 0.16633308 -2213.3011 -2213.3011 -3387.3309 3387.3309
|
|
1640 0.031665473 -2213.3234 -2213.3234 -3382.0988 3382.0988
|
|
1650 0.05032361 -2213.3341 -2213.3341 -3382.4848 3382.4848
|
|
1660 0.010261307 -2213.3347 -2213.3347 -3383.4694 3383.4694
|
|
1670 0.00011987467 -2213.3363 -2213.3363 -3382.8565 3382.8565
|
|
1680 0.00013891393 -2213.3365 -2213.3365 -3383.5224 3383.5224
|
|
1690 0.0022505454 -2213.3366 -2213.3366 -3383.3127 3383.3127
|
|
1700 0.0068780461 -2213.3371 -2213.3371 -3383.1478 3383.1478
|
|
1710 4.7442399e-05 -2213.3372 -2213.3372 -3383.4277 3383.4277
|
|
1719 0.00044181781 -2213.3372 -2213.3372 -3383.4258 3383.4258
|
|
Loop time of 0.119256 on 1 procs for 119 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28625932 -2213.33723771 -2213.33724514
|
|
Force two-norm initial, final = 0.353657 0.0091413
|
|
Force max component initial, final = 0.0444147 0.000828892
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 119 119
|
|
|
|
Pair time (%) = 0.106331 (89.162)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000998259 (0.837072)
|
|
Outpt time (%) = 0.000769854 (0.645547)
|
|
Other time (%) = 0.0111568 (9.35533)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1719 0 -2213.3372 -2213.3372 -3383.4288 3383.4288
|
|
1720 1.6309401e-07 -2213.3372 -2213.3372 -3383.4288 3383.4288
|
|
1730 2.64637e-05 -2213.3372 -2213.3372 -3383.4295 3383.4295
|
|
1740 0.00028332467 -2213.3372 -2213.3372 -3383.4364 3383.4364
|
|
1750 0.0026063677 -2213.3371 -2213.3371 -3383.4847 3383.4847
|
|
1760 0.0010911498 -2213.337 -2213.337 -3383.5291 3383.5291
|
|
1770 0.00024832328 -2213.337 -2213.337 -3383.4022 3383.4022
|
|
1780 0.0051610678 -2213.3368 -2213.3368 -3383.3993 3383.3993
|
|
1790 0.00028633132 -2213.3363 -2213.3363 -3383.5102 3383.5102
|
|
1800 0.0033515264 -2213.3364 -2213.3364 -3383.4904 3383.4904
|
|
1810 0.0015641602 -2213.3364 -2213.3364 -3383.5075 3383.5075
|
|
1820 0.00088172479 -2213.3355 -2213.3355 -3383.6363 3383.6363
|
|
1830 0.0010838546 -2213.3358 -2213.3358 -3383.6236 3383.6236
|
|
1840 0.014616549 -2213.3352 -2213.3352 -3383.576 3383.576
|
|
1850 0.018168303 -2213.3288 -2213.3288 -3384.0522 3384.0522
|
|
1860 0.012443519 -2213.3303 -2213.3303 -3384.0553 3384.0553
|
|
1870 0.082146737 -2213.3342 -2213.3342 -3383.0459 3383.0459
|
|
1880 0.50584268 -2213.287 -2213.287 -3373.1337 3373.1337
|
|
1890 0.27258144 -2213.3236 -2213.3236 -3379.6529 3379.6529
|
|
1900 0.0070669231 -2213.336 -2213.336 -3383.2531 3383.2531
|
|
1910 9.2587483e-05 -2213.337 -2213.337 -3383.4242 3383.4242
|
|
1919 0.0011845457 -2213.337 -2213.337 -3383.423 3383.423
|
|
Loop time of 0.200056 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33724514 -2213.33701338 -2213.33701928
|
|
Force two-norm initial, final = 0.0158159 0.0214285
|
|
Force max component initial, final = 0.00233242 0.00193113
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.177264 (88.6075)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00168943 (0.844481)
|
|
Outpt time (%) = 0.00147057 (0.735078)
|
|
Other time (%) = 0.0196314 (9.81295)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2212.7686 -2212.7686 -3602.6038 3602.6038
|
|
1660 0.077085046 -2212.7731 -2212.7731 -3599.9055 3599.9055
|
|
1670 0.37549022 -2212.7935 -2212.7935 -3575.4099 3575.4099
|
|
1680 0.38400351 -2212.8057 -2212.8057 -3555.0729 3555.0729
|
|
1690 0.85998045 -2212.8183 -2212.8183 -3511.1486 3511.1486
|
|
1700 0.00057644667 -2212.8246 -2212.8246 -3526.7237 3526.7237
|
|
1710 0.015485428 -2212.8253 -2212.8253 -3527.9988 3527.9988
|
|
1720 0.036848708 -2212.8266 -2212.8266 -3537.6684 3537.6684
|
|
1730 0.00021272396 -2212.8268 -2212.8268 -3539.6 3539.6
|
|
1740 0.0024616034 -2212.8269 -2212.8269 -3539.3125 3539.3125
|
|
1750 0.0071762113 -2212.8272 -2212.8272 -3538.367 3538.367
|
|
1760 0.00043316997 -2212.8272 -2212.8272 -3538.4955 3538.4955
|
|
1770 6.0437502e-05 -2212.8273 -2212.8273 -3538.5346 3538.5346
|
|
1778 0.00026245018 -2212.8273 -2212.8273 -3538.6427 3538.6427
|
|
Loop time of 0.129143 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.76856498 -2212.82726129 -2212.82726386
|
|
Force two-norm initial, final = 1.00877 0.00727397
|
|
Force max component initial, final = 0.258592 0.000713467
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.117627 (91.0827)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00106692 (0.826156)
|
|
Outpt time (%) = 0.000801802 (0.620863)
|
|
Other time (%) = 0.00964737 (7.4703)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1778 0 -2212.8273 -2212.8273 -3538.6445 3538.6445
|
|
1779 3.3977128e-08 -2212.8273 -2212.8273 -3538.6445 3538.6445
|
|
Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82726386 -2212.82726386 -2212.82726386
|
|
Force two-norm initial, final = 0.00721886 0.00721886
|
|
Force max component initial, final = 0.000708996 0.000708996
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193 (89.8546)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.754801)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000201702 (9.39061)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2212.7595 -2212.7595 -3600.4028 3600.4028
|
|
1710 0.076412954 -2212.764 -2212.764 -3597.7056 3597.7056
|
|
1720 0.38573929 -2212.7854 -2212.7854 -3573.5506 3573.5506
|
|
1730 0.49190382 -2212.8039 -2212.8039 -3553.3569 3553.3569
|
|
1740 0.78961206 -2212.8176 -2212.8176 -3515.6379 3515.6379
|
|
1750 0.0005224022 -2212.8236 -2212.8236 -3528.1897 3528.1897
|
|
1760 0.015697391 -2212.8244 -2212.8244 -3529.1328 3529.1328
|
|
1770 0.046717012 -2212.8266 -2212.8266 -3537.8591 3537.8591
|
|
1780 0.00022255972 -2212.8268 -2212.8268 -3539.7767 3539.7767
|
|
1790 0.0025933434 -2212.8269 -2212.8269 -3539.449 3539.449
|
|
1800 0.0070810657 -2212.8272 -2212.8272 -3538.1875 3538.1875
|
|
1810 0.00034090249 -2212.8272 -2212.8272 -3538.3478 3538.3478
|
|
1820 9.3076805e-05 -2212.8273 -2212.8273 -3538.4106 3538.4106
|
|
1829 0.00032806504 -2212.8273 -2212.8273 -3538.5667 3538.5667
|
|
Loop time of 0.132432 on 1 procs for 129 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.75951715 -2212.82726562 -2212.82726873
|
|
Force two-norm initial, final = 1.00372 0.00642937
|
|
Force max component initial, final = 0.243856 0.000680365
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 129 129
|
|
|
|
Pair time (%) = 0.119756 (90.4283)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00108576 (0.81986)
|
|
Outpt time (%) = 0.000815868 (0.616065)
|
|
Other time (%) = 0.0107744 (8.13576)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1829 0 -2212.8273 -2212.8273 -3538.5689 3538.5689
|
|
1830 2.6723876e-08 -2212.8273 -2212.8273 -3538.5689 3538.5689
|
|
Loop time of 0.00229192 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82726873 -2212.82726873 -2212.82726873
|
|
Force two-norm initial, final = 0.00640214 0.00640214
|
|
Force max component initial, final = 0.000673618 0.000673618
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00207615 (90.5857)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.68657)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000200033 (8.72776)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2212.7682 -2212.7682 -3599.2807 3599.2807
|
|
1660 0.081477756 -2212.773 -2212.773 -3596.6294 3596.6294
|
|
1670 0.41922575 -2212.7952 -2212.7952 -3572.4259 3572.4259
|
|
1680 0.38843778 -2212.8074 -2212.8074 -3553.0578 3553.0578
|
|
1690 0.21826066 -2212.8185 -2212.8185 -3539.9834 3539.9834
|
|
1700 0.048128774 -2212.8215 -2212.8215 -3539.1281 3539.1281
|
|
1710 0.013762305 -2212.8223 -2212.8223 -3540.4248 3540.4248
|
|
1720 0.038255017 -2212.8241 -2212.8241 -3541.6594 3541.6594
|
|
1730 8.0467608e-05 -2212.8258 -2212.8258 -3542.5604 3542.5604
|
|
1740 0.0037673686 -2212.8261 -2212.8261 -3542.2093 3542.2093
|
|
1750 0.014472902 -2212.8266 -2212.8266 -3539.4085 3539.4085
|
|
1760 0.0010595402 -2212.8269 -2212.8269 -3539.4862 3539.4862
|
|
1770 0.0030510401 -2212.827 -2212.827 -3539.6109 3539.6109
|
|
1780 0.00053188532 -2212.8271 -2212.8271 -3539.5519 3539.5519
|
|
1790 0.00042076552 -2212.8271 -2212.8271 -3539.3785 3539.3785
|
|
1800 3.4320613e-05 -2212.8272 -2212.8272 -3539.1866 3539.1866
|
|
1810 2.7242406e-05 -2212.8272 -2212.8272 -3539.1586 3539.1586
|
|
1820 0.00023728258 -2212.8272 -2212.8272 -3539.0948 3539.0948
|
|
1822 0.00037499566 -2212.8272 -2212.8272 -3539.0542 3539.0542
|
|
Loop time of 0.174799 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.76821418 -2212.82722168 -2212.827226
|
|
Force two-norm initial, final = 1.0359 0.00889504
|
|
Force max component initial, final = 0.212886 0.000591533
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.157489 (90.0973)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143266 (0.819603)
|
|
Outpt time (%) = 0.00116706 (0.667658)
|
|
Other time (%) = 0.0147102 (8.41549)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14248 ave 14248 max 14248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14248
|
|
Ave neighs/atom = 27.8826
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1822 0 -2212.8272 -2212.8272 -3539.0567 3539.0567
|
|
1823 5.1610331e-08 -2212.8272 -2212.8272 -3539.0567 3539.0567
|
|
Loop time of 0.00220299 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.827226 -2212.827226 -2212.827226
|
|
Force two-norm initial, final = 0.00889701 0.00889701
|
|
Force max component initial, final = 0.000578937 0.000578937
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019331 (87.7489)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.681818)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000254869 (11.5693)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2212.7706 -2212.7706 -3600.945 3600.945
|
|
1710 0.084544027 -2212.7756 -2212.7756 -3598.2389 3598.2389
|
|
1720 0.43367099 -2212.799 -2212.799 -3573.8712 3573.8712
|
|
1730 0.37861769 -2212.8107 -2212.8107 -3554.6203 3554.6203
|
|
1740 0.24337738 -2212.8198 -2212.8198 -3541.7928 3541.7928
|
|
1750 0.050015801 -2212.823 -2212.823 -3539.818 3539.818
|
|
1760 0.010360137 -2212.8246 -2212.8246 -3544.7958 3544.7958
|
|
1770 0.0016381437 -2212.8253 -2212.8253 -3543.3771 3543.3771
|
|
1780 0.0077226685 -2212.8257 -2212.8257 -3543.4167 3543.4167
|
|
1790 0.040908179 -2212.8266 -2212.8266 -3540.2773 3540.2773
|
|
1800 0.0035641966 -2212.8271 -2212.8271 -3540.4776 3540.4776
|
|
1810 0.00025359152 -2212.8272 -2212.8272 -3540.4306 3540.4306
|
|
1820 0.00085161919 -2212.8272 -2212.8272 -3539.9874 3539.9874
|
|
1830 0.0017895861 -2212.8272 -2212.8272 -3538.657 3538.657
|
|
1838 0.0008928101 -2212.8273 -2212.8273 -3538.6952 3538.6952
|
|
Loop time of 0.139261 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77062684 -2212.82727944 -2212.82728349
|
|
Force two-norm initial, final = 1.05549 0.00438284
|
|
Force max component initial, final = 0.270855 0.000368521
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.126238 (90.6482)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00114012 (0.818691)
|
|
Outpt time (%) = 0.000862122 (0.619069)
|
|
Other time (%) = 0.0110211 (7.91402)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1838 0 -2212.8273 -2212.8273 -3538.7013 3538.7013
|
|
1839 1.4031041e-08 -2212.8273 -2212.8273 -3538.7013 3538.7013
|
|
Loop time of 0.00230718 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82728349 -2212.82728349 -2212.82728349
|
|
Force two-norm initial, final = 0.00463896 0.00463896
|
|
Force max component initial, final = 0.000764576 0.000764576
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00207305 (89.8522)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.733698)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000217199 (9.41407)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2212.7706 -2212.7706 -3600.9604 3600.9604
|
|
1760 0.084185413 -2212.7756 -2212.7756 -3598.2552 3598.2552
|
|
1770 0.43158175 -2212.7989 -2212.7989 -3573.8984 3573.8984
|
|
1780 0.37927062 -2212.8107 -2212.8107 -3554.6954 3554.6954
|
|
1790 0.24201587 -2212.8197 -2212.8197 -3541.8508 3541.8508
|
|
1800 0.050419805 -2212.8229 -2212.8229 -3539.8274 3539.8274
|
|
1810 0.010408841 -2212.8245 -2212.8245 -3544.8053 3544.8053
|
|
1820 0.0016502602 -2212.8253 -2212.8253 -3543.3824 3543.3824
|
|
1830 0.0077649258 -2212.8257 -2212.8257 -3543.4257 3543.4257
|
|
1840 0.041378094 -2212.8266 -2212.8266 -3540.3016 3540.3016
|
|
1850 0.0034751692 -2212.8271 -2212.8271 -3540.4856 3540.4856
|
|
1860 0.00025044287 -2212.8272 -2212.8272 -3540.4394 3540.4394
|
|
1870 0.00085671442 -2212.8272 -2212.8272 -3539.9956 3539.9956
|
|
1880 0.0017575863 -2212.8272 -2212.8272 -3538.6597 3538.6597
|
|
1888 0.00087784786 -2212.8273 -2212.8273 -3538.6981 3538.6981
|
|
Loop time of 0.139231 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77061246 -2212.82727942 -2212.82728339
|
|
Force two-norm initial, final = 1.05325 0.00439648
|
|
Force max component initial, final = 0.270605 0.000377602
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.126203 (90.6431)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00111222 (0.798833)
|
|
Outpt time (%) = 0.000859022 (0.616976)
|
|
Other time (%) = 0.0110564 (7.94107)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1888 0 -2212.8273 -2212.8273 -3538.7041 3538.7041
|
|
1889 1.4154839e-08 -2212.8273 -2212.8273 -3538.7041 3538.7041
|
|
Loop time of 0.00216317 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82728339 -2212.82728339 -2212.82728339
|
|
Force two-norm initial, final = 0.00465938 0.00465938
|
|
Force max component initial, final = 0.000777761 0.000777761
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019331 (89.364)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.782542)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000213146 (9.85341)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2212.7707 -2212.7707 -3600.9416 3600.9416
|
|
1810 0.083973386 -2212.7756 -2212.7756 -3598.2375 3598.2375
|
|
1820 0.43026078 -2212.7989 -2212.7989 -3573.8832 3573.8832
|
|
1830 0.3794232 -2212.8107 -2212.8107 -3554.7248 3554.7248
|
|
1840 0.24108582 -2212.8197 -2212.8197 -3541.8554 3541.8554
|
|
1850 0.05080236 -2212.8229 -2212.8229 -3539.8139 3539.8139
|
|
1860 0.010451632 -2212.8246 -2212.8246 -3544.7906 3544.7906
|
|
1870 0.0016643157 -2212.8253 -2212.8253 -3543.3731 3543.3731
|
|
1880 0.0077440766 -2212.8257 -2212.8257 -3543.4184 3543.4184
|
|
1890 0.041937648 -2212.8266 -2212.8266 -3540.3433 3540.3433
|
|
1900 0.0033076766 -2212.8271 -2212.8271 -3540.4913 3540.4913
|
|
1910 0.00024402721 -2212.8272 -2212.8272 -3540.4469 3540.4469
|
|
1920 0.00085917846 -2212.8272 -2212.8272 -3540.0031 3540.0031
|
|
1930 0.0017025184 -2212.8272 -2212.8272 -3538.6631 3538.6631
|
|
1938 0.00085353124 -2212.8273 -2212.8273 -3538.7008 3538.7008
|
|
Loop time of 0.139103 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77067863 -2212.82727944 -2212.8272833
|
|
Force two-norm initial, final = 1.05191 0.0043995
|
|
Force max component initial, final = 0.270509 0.000381834
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.126439 (90.8961)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00114608 (0.823906)
|
|
Outpt time (%) = 0.000872374 (0.627142)
|
|
Other time (%) = 0.0106454 (7.65289)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1938 0 -2212.8273 -2212.8273 -3538.7067 3538.7067
|
|
1939 1.4190024e-08 -2212.8273 -2212.8273 -3538.7067 3538.7067
|
|
Loop time of 0.0021441 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.8272833 -2212.8272833 -2212.8272833
|
|
Force two-norm initial, final = 0.00466517 0.00466517
|
|
Force max component initial, final = 0.000783449 0.000783449
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192785 (89.9144)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.745024)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000200272 (9.3406)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2212.7712 -2212.7712 -3600.7788 3600.7788
|
|
1860 0.084360305 -2212.7762 -2212.7762 -3598.0763 3598.0763
|
|
1870 0.43209916 -2212.7995 -2212.7995 -3573.6947 3573.6947
|
|
1880 0.37650889 -2212.811 -2212.811 -3554.5295 3554.5295
|
|
1890 0.2422447 -2212.8198 -2212.8198 -3541.6021 3541.6021
|
|
1900 0.050808189 -2212.8231 -2212.8231 -3539.6877 3539.6877
|
|
1910 0.010448867 -2212.8246 -2212.8246 -3544.6598 3544.6598
|
|
1920 0.001680827 -2212.8254 -2212.8254 -3543.2925 3543.2925
|
|
1930 0.0074164797 -2212.8258 -2212.8258 -3543.3301 3543.3301
|
|
1940 0.042820635 -2212.8267 -2212.8267 -3540.4502 3540.4502
|
|
1950 0.0028399839 -2212.8271 -2212.8271 -3540.4824 3540.4824
|
|
1960 0.00022566939 -2212.8272 -2212.8272 -3540.4436 3540.4436
|
|
1970 0.00084622861 -2212.8272 -2212.8272 -3540.0033 3540.0033
|
|
1980 0.0015489337 -2212.8272 -2212.8272 -3538.6735 3538.6735
|
|
1988 0.00079473864 -2212.8273 -2212.8273 -3538.7044 3538.7044
|
|
Loop time of 0.139007 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77119901 -2212.82727962 -2212.82728317
|
|
Force two-norm initial, final = 1.05429 0.00435371
|
|
Force max component initial, final = 0.271423 0.000357172
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.126139 (90.743)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00115919 (0.833908)
|
|
Outpt time (%) = 0.000866175 (0.623115)
|
|
Other time (%) = 0.0108426 (7.80001)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1988 0 -2212.8273 -2212.8273 -3538.7099 3538.7099
|
|
1989 1.3796558e-08 -2212.8273 -2212.8273 -3538.7099 3538.7099
|
|
Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82728317 -2212.82728317 -2212.82728317
|
|
Force two-norm initial, final = 0.00460003 0.00460003
|
|
Force max component initial, final = 0.000746774 0.000746774
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019269 (88.3955)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.831237)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000234842 (10.7733)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2212.7717 -2212.7717 -3600.5952 3600.5952
|
|
1910 0.083263153 -2212.7766 -2212.7766 -3597.8847 3597.8847
|
|
1920 0.4230499 -2212.7995 -2212.7995 -3573.459 3573.459
|
|
1930 0.38121163 -2212.8114 -2212.8114 -3554.4995 3554.4995
|
|
1940 0.23545948 -2212.82 -2212.82 -3541.4243 3541.4243
|
|
1950 0.05177099 -2212.8232 -2212.8232 -3539.407 3539.407
|
|
1960 0.010626942 -2212.8248 -2212.8248 -3544.437 3544.437
|
|
1970 0.0017123596 -2212.8255 -2212.8255 -3543.0974 3543.0974
|
|
1980 0.0069838581 -2212.8259 -2212.8259 -3543.1606 3543.1606
|
|
1990 0.044296809 -2212.8268 -2212.8268 -3540.5902 3540.5902
|
|
2000 0.0022641074 -2212.8271 -2212.8271 -3540.4556 3540.4556
|
|
2010 0.0002027817 -2212.8272 -2212.8272 -3540.4268 3540.4268
|
|
2020 0.00082017229 -2212.8272 -2212.8272 -3539.9948 3539.9948
|
|
2030 0.0013294221 -2212.8272 -2212.8272 -3538.688 3538.688
|
|
2038 0.00070981801 -2212.8273 -2212.8273 -3538.7068 3538.7068
|
|
Loop time of 0.139914 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77170218 -2212.82727993 -2212.82728302
|
|
Force two-norm initial, final = 1.04757 0.00433879
|
|
Force max component initial, final = 0.271511 0.00037879
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.126149 (90.1617)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00113606 (0.811975)
|
|
Outpt time (%) = 0.000862837 (0.616692)
|
|
Other time (%) = 0.0117662 (8.4096)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2038 0 -2212.8273 -2212.8273 -3538.7117 3538.7117
|
|
2039 1.3742656e-08 -2212.8273 -2212.8273 -3538.7117 3538.7117
|
|
Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82728302 -2212.82728302 -2212.82728302
|
|
Force two-norm initial, final = 0.00459104 0.00459104
|
|
Force max component initial, final = 0.000767699 0.000767699
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00194311 (89.1392)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.787488)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000219584 (10.0733)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.3089 -2213.3089 -3383.7152 3383.7152
|
|
1710 0.011271304 -2213.3096 -2213.3096 -3383.8426 3383.8426
|
|
1720 0.071906724 -2213.3133 -2213.3133 -3384.5252 3384.5252
|
|
1730 0.18018268 -2213.3229 -2213.3229 -3382.5522 3382.5522
|
|
1740 0.086561893 -2213.3332 -2213.3332 -3383.3258 3383.3258
|
|
1750 5.2757996e-05 -2213.3339 -2213.3339 -3383.8781 3383.8781
|
|
1760 0.0062530185 -2213.3342 -2213.3342 -3383.9713 3383.9713
|
|
1770 0.031145237 -2213.3359 -2213.3359 -3383.3171 3383.3171
|
|
1780 0.0016350815 -2213.337 -2213.337 -3383.3241 3383.3241
|
|
1790 0.0010124787 -2213.3371 -2213.3371 -3383.3035 3383.3035
|
|
1800 0.00051767131 -2213.3372 -2213.3372 -3383.3614 3383.3614
|
|
1810 0.00010835263 -2213.3372 -2213.3372 -3383.3662 3383.3662
|
|
1820 0.0010140679 -2213.3373 -2213.3373 -3383.3629 3383.3629
|
|
1823 0.0016315063 -2213.3373 -2213.3373 -3383.3686 3383.3686
|
|
Loop time of 0.123821 on 1 procs for 123 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30891385 -2213.33731108 -2213.33732571
|
|
Force two-norm initial, final = 0.38355 0.00974573
|
|
Force max component initial, final = 0.0324658 0.000777448
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 123 123
|
|
|
|
Pair time (%) = 0.109454 (88.3971)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0010457 (0.844529)
|
|
Outpt time (%) = 0.00083375 (0.673351)
|
|
Other time (%) = 0.0124874 (10.085)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1823 0 -2213.3373 -2213.3373 -3383.3798 3383.3798
|
|
1824 6.192659e-08 -2213.3373 -2213.3373 -3383.3798 3383.3798
|
|
Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732571 -2213.33732571 -2213.33732571
|
|
Force two-norm initial, final = 0.00974573 0.00974573
|
|
Force max component initial, final = 0.000777448 0.000777448
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185299 (87.8589)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.813927)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000238895 (11.3272)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2211.2102 -2211.2102 -3399.6586 3399.6586
|
|
1760 2.7566029 -2211.372 -2211.372 -3404.5835 3404.5835
|
|
1770 16.269218 -2212.2113 -2212.2113 -3416.3008 3416.3008
|
|
1780 0.11568975 -2213.0176 -2213.0176 -3149.3308 3149.3308
|
|
1790 0.059200932 -2213.1921 -2213.1921 -3519.1745 3519.1745
|
|
1800 0.91963606 -2213.2507 -2213.2507 -3320.7546 3320.7546
|
|
1810 0.099561543 -2213.3069 -2213.3069 -3420.916 3420.916
|
|
1820 0.38057419 -2213.3239 -2213.3239 -3401.9785 3401.9785
|
|
1830 0.0012234934 -2213.3279 -2213.3279 -3378.9297 3378.9297
|
|
1840 0.024608323 -2213.3294 -2213.3294 -3388.6273 3388.6273
|
|
1850 0.11093664 -2213.3353 -2213.3353 -3391.4772 3391.4772
|
|
1860 0.0012814881 -2213.3367 -2213.3367 -3389.0259 3389.0259
|
|
1870 0.0064616487 -2213.337 -2213.337 -3381.3431 3381.3431
|
|
1880 1.254274e-05 -2213.3372 -2213.3372 -3382.3971 3382.3971
|
|
1890 0.00044763579 -2213.3372 -2213.3372 -3383.6847 3383.6847
|
|
1900 0.0024854821 -2213.3373 -2213.3373 -3383.6514 3383.6514
|
|
1903 0.0030943721 -2213.3374 -2213.3374 -3383.449 3383.449
|
|
Loop time of 0.152962 on 1 procs for 153 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.2101911 -2213.33733979 -2213.3373582
|
|
Force two-norm initial, final = 6.03639 0.00963055
|
|
Force max component initial, final = 2.67231 0.00169912
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 153 153
|
|
|
|
Pair time (%) = 0.136335 (89.1301)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0012567 (0.82158)
|
|
Outpt time (%) = 0.000992298 (0.648722)
|
|
Other time (%) = 0.0143778 (9.39961)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1903 0 -2213.3374 -2213.3374 -3383.4702 3383.4702
|
|
1904 6.0471504e-08 -2213.3374 -2213.3374 -3383.4702 3383.4702
|
|
Loop time of 0.00213504 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373582 -2213.3373582 -2213.3373582
|
|
Force two-norm initial, final = 0.00963055 0.00963055
|
|
Force max component initial, final = 0.00169912 0.00169912
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185895 (87.0687)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.714685)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00026083 (12.2166)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2211.1749 -2211.1749 -3411.4517 3411.4517
|
|
1810 2.7310026 -2211.3353 -2211.3353 -3415.8458 3415.8458
|
|
1820 16.263921 -2212.1758 -2212.1758 -3424.7692 3424.7692
|
|
1830 0.11845555 -2213.001 -2213.001 -3145.4521 3145.4521
|
|
1840 0.061370255 -2213.1782 -2213.1782 -3523.1431 3523.1431
|
|
1850 0.94881154 -2213.2391 -2213.2391 -3320.6477 3320.6477
|
|
1860 0.10716855 -2213.2988 -2213.2988 -3422.9788 3422.9788
|
|
1870 0.42613787 -2213.3182 -2213.3182 -3404.4527 3404.4527
|
|
1880 0.0027319306 -2213.3225 -2213.3225 -3361.1378 3361.1378
|
|
1890 0.037211189 -2213.3251 -2213.3251 -3398.9606 3398.9606
|
|
1900 0.18563687 -2213.3328 -2213.3328 -3400.1676 3400.1676
|
|
1910 0.0032759265 -2213.3337 -2213.3337 -3374.8917 3374.8917
|
|
1920 0.012519937 -2213.3345 -2213.3345 -3390.4093 3390.4093
|
|
1930 0.0091038818 -2213.3362 -2213.3362 -3390.1979 3390.1979
|
|
1940 0.0019091181 -2213.3364 -2213.3364 -3383.4863 3383.4863
|
|
1950 0.0069715222 -2213.3368 -2213.3368 -3379.0558 3379.0558
|
|
1960 0.027988886 -2213.337 -2213.337 -3392.0232 3392.0232
|
|
1966 0.0082704794 -2213.3373 -2213.3373 -3383.3692 3383.3692
|
|
Loop time of 0.164512 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.17491702 -2213.33730184 -2213.33733297
|
|
Force two-norm initial, final = 6.0064 0.00965777
|
|
Force max component initial, final = 2.6823 0.000799725
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.14772 (89.7929)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136757 (0.831289)
|
|
Outpt time (%) = 0.00106263 (0.64593)
|
|
Other time (%) = 0.0143616 (8.72984)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14268 ave 14268 max 14268 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14268
|
|
Ave neighs/atom = 27.9217
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1966 0 -2213.3373 -2213.3373 -3383.426 3383.426
|
|
1967 6.0813849e-08 -2213.3373 -2213.3373 -3383.426 3383.426
|
|
Loop time of 0.00210881 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733297 -2213.33733297 -2213.33733297
|
|
Force two-norm initial, final = 0.00965777 0.00965777
|
|
Force max component initial, final = 0.000799725 0.000799725
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185895 (88.1515)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.859243)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000231743 (10.9893)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.2883 -2213.2883 -3382.3727 3382.3727
|
|
1760 0.00920238 -2213.2888 -2213.2888 -3382.874 3382.874
|
|
1770 0.068377317 -2213.2926 -2213.2926 -3386.7423 3386.7423
|
|
1780 0.1803379 -2213.3034 -2213.3034 -3385.4623 3385.4623
|
|
1790 0.068249085 -2213.3248 -2213.3248 -3384.515 3384.515
|
|
1800 0.045910181 -2213.327 -2213.327 -3384.3613 3384.3613
|
|
1810 0.00075990509 -2213.3352 -2213.3352 -3382.9257 3382.9257
|
|
1820 0.0023456642 -2213.3357 -2213.3357 -3383.8713 3383.8713
|
|
1830 0.014567232 -2213.3362 -2213.3362 -3383.7395 3383.7395
|
|
1840 0.0035655177 -2213.3364 -2213.3364 -3383.5562 3383.5562
|
|
1850 0.0011020825 -2213.3367 -2213.3367 -3383.6061 3383.6061
|
|
1860 0.00015241757 -2213.3369 -2213.3369 -3383.5893 3383.5893
|
|
1870 0.0001181108 -2213.337 -2213.337 -3383.5212 3383.5212
|
|
1880 0.0014492765 -2213.337 -2213.337 -3383.4943 3383.4943
|
|
1889 0.0048743041 -2213.3373 -2213.3373 -3383.3785 3383.3785
|
|
Loop time of 0.137775 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28829889 -2213.33728508 -2213.33732191
|
|
Force two-norm initial, final = 0.344499 0.00951533
|
|
Force max component initial, final = 0.0373016 0.000851886
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.122633 (89.0095)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00116372 (0.844654)
|
|
Outpt time (%) = 0.000897169 (0.651185)
|
|
Other time (%) = 0.0130813 (9.4947)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1889 0 -2213.3373 -2213.3373 -3383.4119 3383.4119
|
|
1890 6.5246128e-08 -2213.3373 -2213.3373 -3383.4119 3383.4119
|
|
1892 5.8719057e-07 -2213.3373 -2213.3373 -3383.4118 3383.4118
|
|
Loop time of 0.00423694 on 1 procs for 3 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732191 -2213.33732192 -2213.33732192
|
|
Force two-norm initial, final = 0.0100035 0.00999774
|
|
Force max component initial, final = 0.000677508 0.000677017
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 3 3
|
|
|
|
Pair time (%) = 0.00370622 (87.474)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 3.21865e-05 (0.759665)
|
|
Outpt time (%) = 6.69956e-05 (1.58123)
|
|
Other time (%) = 0.000431538 (10.1851)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2211.2073 -2211.2073 -3402.3071 3402.3071
|
|
1810 2.7521069 -2211.3689 -2211.3689 -3407.2879 3407.2879
|
|
1820 16.227606 -2212.2066 -2212.2066 -3421.2559 3421.2559
|
|
1830 0.11760355 -2213.0144 -2213.0144 -3144.6941 3144.6941
|
|
1840 0.060613564 -2213.189 -2213.189 -3521.6977 3521.6977
|
|
1850 0.92303037 -2213.2481 -2213.2481 -3319.5525 3319.5525
|
|
1860 0.10193168 -2213.3044 -2213.3044 -3421.4905 3421.4905
|
|
1870 0.3913765 -2213.3218 -2213.3218 -3402.6575 3402.6575
|
|
1880 0.0025418813 -2213.3255 -2213.3255 -3361.4407 3361.4407
|
|
1890 0.032926613 -2213.3277 -2213.3277 -3398.4391 3398.4391
|
|
1900 0.15857747 -2213.3341 -2213.3341 -3395.9319 3395.9319
|
|
1910 0.0021535271 -2213.3347 -2213.3347 -3376.8929 3376.8929
|
|
1920 0.0094390939 -2213.3353 -2213.3353 -3388.6814 3388.6814
|
|
1930 0.0060874097 -2213.3365 -2213.3365 -3388.6643 3388.6643
|
|
1940 0.0013536107 -2213.3367 -2213.3367 -3383.4567 3383.4567
|
|
1950 0.0050601575 -2213.3369 -2213.3369 -3379.9023 3379.9023
|
|
1960 0.018018733 -2213.3371 -2213.3371 -3389.9032 3389.9032
|
|
1966 0.0054428463 -2213.3373 -2213.3373 -3383.3529 3383.3529
|
|
Loop time of 0.165069 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.20730661 -2213.33732898 -2213.33734899
|
|
Force two-norm initial, final = 6.03149 0.00818783
|
|
Force max component initial, final = 2.68376 0.000681237
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.147682 (89.4672)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136781 (0.828628)
|
|
Outpt time (%) = 0.00106668 (0.646206)
|
|
Other time (%) = 0.0149519 (9.058)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1966 0 -2213.3373 -2213.3373 -3383.3903 3383.3903
|
|
1967 4.4074756e-08 -2213.3373 -2213.3373 -3383.3903 3383.3903
|
|
Loop time of 0.00226402 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734899 -2213.33734899 -2213.33734899
|
|
Force two-norm initial, final = 0.00822187 0.00822187
|
|
Force max component initial, final = 0.000680578 0.000680578
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00200367 (88.5004)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.38283e-05 (0.610783)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000246525 (10.8888)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2211.1902 -2211.1902 -3405.358 3405.358
|
|
1860 2.7582821 -2211.3521 -2211.3521 -3410.2905 3410.2905
|
|
1870 16.25797 -2212.192 -2212.192 -3424.4025 3424.4025
|
|
1880 0.11932635 -2213.0057 -2213.0057 -3141.97 3141.97
|
|
1890 0.061723276 -2213.1822 -2213.1822 -3523.6742 3523.6742
|
|
1900 0.93865054 -2213.2424 -2213.2424 -3319.3287 3319.3287
|
|
1910 0.1055464 -2213.3005 -2213.3005 -3422.5579 3422.5579
|
|
1920 0.41162983 -2213.319 -2213.319 -3403.9197 3403.9197
|
|
1930 0.002686362 -2213.3231 -2213.3231 -3361.1655 3361.1655
|
|
1940 0.035892763 -2213.3256 -2213.3256 -3398.8908 3398.8908
|
|
1950 0.17837125 -2213.333 -2213.333 -3399.0705 3399.0705
|
|
1960 0.0029734504 -2213.3339 -2213.3339 -3375.4749 3375.4749
|
|
1970 0.011882441 -2213.3346 -2213.3346 -3389.99 3389.99
|
|
1980 0.0082880346 -2213.3362 -2213.3362 -3389.8037 3389.8037
|
|
1990 0.0017910024 -2213.3364 -2213.3364 -3383.4978 3383.4978
|
|
2000 0.0066432912 -2213.3368 -2213.3368 -3379.2649 3379.2649
|
|
2010 0.024926354 -2213.337 -2213.337 -3391.3704 3391.3704
|
|
2016 0.0074319549 -2213.3373 -2213.3373 -3383.3593 3383.3593
|
|
Loop time of 0.164596 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.19015052 -2213.33730718 -2213.33733493
|
|
Force two-norm initial, final = 6.03858 0.00942101
|
|
Force max component initial, final = 2.70136 0.000765711
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.147613 (89.6818)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135851 (0.82536)
|
|
Outpt time (%) = 0.00106502 (0.647049)
|
|
Other time (%) = 0.0145597 (8.84576)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2016 0 -2213.3373 -2213.3373 -3383.4104 3383.4104
|
|
2017 5.7868706e-08 -2213.3373 -2213.3373 -3383.4104 3383.4104
|
|
Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733493 -2213.33733493 -2213.33733493
|
|
Force two-norm initial, final = 0.00942101 0.00942101
|
|
Force max component initial, final = 0.000765711 0.000765711
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018611 (90.1698)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.739286)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000187635 (9.09091)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.2915 -2213.2915 -3389.6871 3389.6871
|
|
1810 0.0081968335 -2213.292 -2213.292 -3389.182 3389.182
|
|
1820 0.068748802 -2213.2958 -2213.2958 -3385.8266 3385.8266
|
|
1830 0.21562237 -2213.3083 -2213.3083 -3388.6053 3388.6053
|
|
1840 0.066305959 -2213.3293 -2213.3293 -3385.5105 3385.5105
|
|
1850 0.02964182 -2213.3314 -2213.3314 -3385.9452 3385.9452
|
|
1860 0.0066631822 -2213.3345 -2213.3345 -3381.4866 3381.4866
|
|
1870 0.0025511412 -2213.3349 -2213.3349 -3384.4794 3384.4794
|
|
1880 0.016859168 -2213.3358 -2213.3358 -3383.5273 3383.5273
|
|
1890 0.0022055956 -2213.3368 -2213.3368 -3383.6229 3383.6229
|
|
1900 0.0011493192 -2213.3369 -2213.3369 -3383.3668 3383.3668
|
|
1910 0.0061951626 -2213.3372 -2213.3372 -3383.4287 3383.4287
|
|
1920 7.3790117e-05 -2213.3373 -2213.3373 -3383.4654 3383.4654
|
|
1930 0.00052408885 -2213.3373 -2213.3373 -3383.3461 3383.3461
|
|
1940 0.00015978913 -2213.3373 -2213.3373 -3383.3891 3383.3891
|
|
1945 0.0004042177 -2213.3373 -2213.3373 -3383.3904 3383.3904
|
|
Loop time of 0.143782 on 1 procs for 145 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29151205 -2213.33732407 -2213.337329
|
|
Force two-norm initial, final = 0.323402 0.00875374
|
|
Force max component initial, final = 0.0572252 0.000760071
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 145 145
|
|
|
|
Pair time (%) = 0.128569 (89.4194)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00119877 (0.83374)
|
|
Outpt time (%) = 0.00095892 (0.666925)
|
|
Other time (%) = 0.0130553 (9.07993)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1945 0 -2213.3373 -2213.3373 -3383.3932 3383.3932
|
|
1946 5.633161e-08 -2213.3373 -2213.3373 -3383.3932 3383.3932
|
|
Loop time of 0.00209093 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.337329 -2213.337329 -2213.337329
|
|
Force two-norm initial, final = 0.00929505 0.00929505
|
|
Force max component initial, final = 0.000760866 0.000760866
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (88.4379)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.763968)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000225782 (10.7982)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2211.2413 -2211.2413 -3403.2599 3403.2599
|
|
1860 2.6495359 -2211.3969 -2211.3969 -3408.4968 3408.4968
|
|
1870 15.705431 -2212.2091 -2212.2091 -3426.6246 3426.6246
|
|
1880 0.109312 -2213.0208 -2213.0208 -3157.8679 3157.8679
|
|
1890 0.056663056 -2213.1852 -2213.1852 -3518.2355 3518.2355
|
|
1900 0.88272705 -2213.2419 -2213.2419 -3324.6365 3324.6365
|
|
1910 0.10135643 -2213.2987 -2213.2987 -3422.4195 3422.4195
|
|
1920 0.41167319 -2213.3174 -2213.3174 -3404.9253 3404.9253
|
|
1930 0.00022162722 -2213.3315 -2213.3315 -3392.2886 3392.2886
|
|
1940 0.01589397 -2213.3325 -2213.3325 -3377.9924 3377.9924
|
|
1950 0.069065486 -2213.3359 -2213.3359 -3368.0184 3368.0184
|
|
1960 0.01620345 -2213.3368 -2213.3368 -3372.4875 3372.4875
|
|
1970 0.0016712458 -2213.3371 -2213.3371 -3386.7691 3386.7691
|
|
1980 0.00019855323 -2213.3372 -2213.3372 -3381.1439 3381.1439
|
|
1990 0.00073249646 -2213.3372 -2213.3372 -3385.2341 3385.2341
|
|
2000 3.5733396e-05 -2213.3373 -2213.3373 -3385.2994 3385.2994
|
|
2010 8.2312933e-05 -2213.3373 -2213.3373 -3382.6113 3382.6113
|
|
2013 0.00015150979 -2213.3373 -2213.3373 -3383.251 3383.251
|
|
Loop time of 0.160246 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.24132705 -2213.33733915 -2213.33734036
|
|
Force two-norm initial, final = 5.91543 0.00827307
|
|
Force max component initial, final = 2.68841 0.000913607
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.144992 (90.481)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132966 (0.829763)
|
|
Outpt time (%) = 0.00108767 (0.678748)
|
|
Other time (%) = 0.0128365 (8.01047)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2013 0 -2213.3373 -2213.3373 -3383.252 3383.252
|
|
2014 4.4625376e-08 -2213.3373 -2213.3373 -3383.252 3383.252
|
|
Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734036 -2213.33734036 -2213.33734036
|
|
Force two-norm initial, final = 0.00827307 0.00827307
|
|
Force max component initial, final = 0.000913607 0.000913607
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185966 (90.1005)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.77394)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000188351 (9.12556)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2211.2106 -2211.2106 -3412.0692 3412.0692
|
|
1910 2.6357856 -2211.3653 -2211.3653 -3416.9948 3416.9948
|
|
1920 15.687682 -2212.1781 -2212.1781 -3434.3536 3434.3536
|
|
1930 0.11214289 -2213.0042 -2213.0042 -3154.0711 3154.0711
|
|
1940 0.058578237 -2213.1719 -2213.1719 -3522.0635 3522.0635
|
|
1950 0.91214053 -2213.2307 -2213.2307 -3324.5561 3324.5561
|
|
1960 0.22487075 -2213.2866 -2213.2866 -3469.6235 3469.6235
|
|
1970 0.035320232 -2213.3044 -2213.3044 -3365.0714 3365.0714
|
|
1980 0.16590034 -2213.3138 -2213.3138 -3400.4795 3400.4795
|
|
1990 0.74435795 -2213.3291 -2213.3291 -3332.4792 3332.4792
|
|
2000 0.030683713 -2213.3351 -2213.3351 -3385.4342 3385.4342
|
|
2010 0.002988931 -2213.3353 -2213.3353 -3382.1313 3382.1313
|
|
2020 0.017313383 -2213.3362 -2213.3362 -3381.0372 3381.0372
|
|
2030 0.0025180541 -2213.3371 -2213.3371 -3382.2052 3382.2052
|
|
2040 0.00081976693 -2213.3372 -2213.3372 -3382.8921 3382.8921
|
|
2050 0.0026243024 -2213.3373 -2213.3373 -3381.5055 3381.5055
|
|
2060 0.00058589314 -2213.3373 -2213.3373 -3381.4588 3381.4588
|
|
2070 9.7406725e-05 -2213.3374 -2213.3374 -3383.9225 3383.9225
|
|
2074 0.00020168651 -2213.3374 -2213.3374 -3383.3489 3383.3489
|
|
Loop time of 0.171851 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.21055718 -2213.3373627 -2213.33736386
|
|
Force two-norm initial, final = 5.89928 0.00935635
|
|
Force max component initial, final = 2.67498 0.00208439
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.155282 (90.3582)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143933 (0.837546)
|
|
Outpt time (%) = 0.00113726 (0.661768)
|
|
Other time (%) = 0.013993 (8.14253)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2074 0 -2213.3374 -2213.3374 -3383.3502 3383.3502
|
|
2075 5.7071642e-08 -2213.3374 -2213.3374 -3383.3502 3383.3502
|
|
Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736386 -2213.33736386 -2213.33736386
|
|
Force two-norm initial, final = 0.0093559 0.0093559
|
|
Force max component initial, final = 0.0021544 0.0021544
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186396 (87.7934)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.808535)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000241995 (11.3981)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2212.7581 -2212.7581 -3577.7416 3577.7416
|
|
1860 0.079915066 -2212.7628 -2212.7628 -3574.839 3574.839
|
|
1870 0.40112042 -2212.7848 -2212.7848 -3548.6378 3548.6378
|
|
1880 0.53229783 -2212.8039 -2212.8039 -3523.4773 3523.4773
|
|
1890 0.74541752 -2212.8166 -2212.8166 -3502.9035 3502.9035
|
|
1900 0.00034234349 -2212.8231 -2212.8231 -3517.4846 3517.4846
|
|
1910 0.021620204 -2212.8244 -2212.8244 -3518.7553 3518.7553
|
|
1920 0.045424163 -2212.8264 -2212.8264 -3532.0365 3532.0365
|
|
1930 0.0043238389 -2212.8268 -2212.8268 -3534.8226 3534.8226
|
|
1940 8.3907405e-06 -2212.827 -2212.827 -3535.0434 3535.0434
|
|
1950 0.00054614883 -2212.827 -2212.827 -3535.106 3535.106
|
|
1960 0.0024338819 -2212.8272 -2212.8272 -3535.9835 3535.9835
|
|
1970 0.00012220494 -2212.8272 -2212.8272 -3537.5728 3537.5728
|
|
1975 0.0025573805 -2212.8273 -2212.8273 -3537.609 3537.609
|
|
Loop time of 0.127987 on 1 procs for 125 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.75805513 -2212.82726629 -2212.82727546
|
|
Force two-norm initial, final = 1.02662 0.00612533
|
|
Force max component initial, final = 0.263354 0.000478286
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 125 125
|
|
|
|
Pair time (%) = 0.115463 (90.2149)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00103569 (0.809216)
|
|
Outpt time (%) = 0.00082612 (0.645473)
|
|
Other time (%) = 0.0106618 (8.33041)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1975 0 -2212.8273 -2212.8273 -3537.6266 3537.6266
|
|
1976 2.4414715e-08 -2212.8273 -2212.8273 -3537.6266 3537.6266
|
|
Loop time of 0.00218201 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82727546 -2212.82727546 -2212.82727546
|
|
Force two-norm initial, final = 0.0061193 0.0061193
|
|
Force max component initial, final = 0.000483606 0.000483606
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00194883 (89.3138)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.786713)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000216007 (9.89948)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2211.1957 -2211.1957 -3402.3901 3402.3901
|
|
1910 2.8176414 -2211.3611 -2211.3611 -3407.8484 3407.8484
|
|
1920 16.551965 -2212.2124 -2212.2124 -3426.4425 3426.4425
|
|
1930 0.12265702 -2213.0142 -2213.0142 -3136.6499 3136.6499
|
|
1940 0.064030756 -2213.1996 -2213.1996 -3476.9434 3476.9434
|
|
1950 0.87184473 -2213.2514 -2213.2514 -3348.185 3348.185
|
|
1960 1.4928629 -2213.3143 -2213.3143 -3327.1766 3327.1766
|
|
1970 0.022026589 -2213.3253 -2213.3253 -3405.2382 3405.2382
|
|
1980 0.10057234 -2213.3315 -2213.3315 -3365.576 3365.576
|
|
1990 0.02379886 -2213.3343 -2213.3343 -3379.3473 3379.3473
|
|
2000 0.0075392198 -2213.3347 -2213.3347 -3382.7834 3382.7834
|
|
2010 0.019625485 -2213.3356 -2213.3356 -3374.8838 3374.8838
|
|
2020 9.0126667e-05 -2213.3366 -2213.3366 -3377.2045 3377.2045
|
|
2030 2.8531548e-05 -2213.3368 -2213.3368 -3385.3886 3385.3886
|
|
2040 0.00087519723 -2213.3368 -2213.3368 -3382.9986 3382.9986
|
|
2050 0.0046324856 -2213.3371 -2213.3371 -3384.6534 3384.6534
|
|
2060 1.2795746e-05 -2213.3373 -2213.3373 -3382.0916 3382.0916
|
|
2065 0.00029980583 -2213.3373 -2213.3373 -3383.1967 3383.1967
|
|
Loop time of 0.167044 on 1 procs for 165 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.19565942 -2213.33734382 -2213.33734612
|
|
Force two-norm initial, final = 6.10472 0.00825608
|
|
Force max component initial, final = 2.84728 0.00100923
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 165 165
|
|
|
|
Pair time (%) = 0.149447 (89.4655)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136685 (0.81826)
|
|
Outpt time (%) = 0.00107312 (0.642419)
|
|
Other time (%) = 0.0151572 (9.07379)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14272 ave 14272 max 14272 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14272
|
|
Ave neighs/atom = 27.9295
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2065 0 -2213.3373 -2213.3373 -3383.1988 3383.1988
|
|
2066 4.5026007e-08 -2213.3373 -2213.3373 -3383.1988 3383.1988
|
|
Loop time of 0.00224495 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734612 -2213.33734612 -2213.33734612
|
|
Force two-norm initial, final = 0.00831012 0.00831012
|
|
Force max component initial, final = 0.00104986 0.00104986
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192809 (85.8857)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.754036)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000299931 (13.3602)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2211.1828 -2211.1828 -3402.0388 3402.0388
|
|
1960 2.8500012 -2211.3501 -2211.3501 -3407.7827 3407.7827
|
|
1970 16.598615 -2212.2059 -2212.2059 -3429.3471 3429.3471
|
|
1980 0.12454302 -2213.0097 -2213.0097 -3131.0008 3131.0008
|
|
1990 0.064904114 -2213.1962 -2213.1962 -3478.8658 3478.8658
|
|
2000 0.87480673 -2213.2485 -2213.2485 -3347.3764 3347.3764
|
|
2010 1.5280961 -2213.313 -2213.313 -3323.6881 3323.6881
|
|
2020 0.022979237 -2213.3243 -2213.3243 -3406.8133 3406.8133
|
|
2030 0.10496317 -2213.3308 -2213.3308 -3364.9793 3364.9793
|
|
2040 0.024773284 -2213.3338 -2213.3338 -3379.2105 3379.2105
|
|
2050 0.0042381639 -2213.3349 -2213.3349 -3392.4245 3392.4245
|
|
2060 0.021822578 -2213.3359 -2213.3359 -3387.2031 3387.2031
|
|
2070 2.682873e-05 -2213.3368 -2213.3368 -3386.0933 3386.0933
|
|
2080 0.0011973478 -2213.3369 -2213.3369 -3381.5428 3381.5428
|
|
2090 0.006833777 -2213.3372 -2213.3372 -3377.3854 3377.3854
|
|
2100 0.0034185038 -2213.3373 -2213.3373 -3379.4229 3379.4229
|
|
2102 0.0051589712 -2213.3374 -2213.3374 -3383.3876 3383.3876
|
|
Loop time of 0.153871 on 1 procs for 152 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.1828168 -2213.33734684 -2213.33736576
|
|
Force two-norm initial, final = 6.14217 0.00698718
|
|
Force max component initial, final = 2.8723 0.000728349
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 152 152
|
|
|
|
Pair time (%) = 0.137963 (89.6612)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00127077 (0.825867)
|
|
Outpt time (%) = 0.00100803 (0.655116)
|
|
Other time (%) = 0.0136297 (8.85785)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2102 0 -2213.3374 -2213.3374 -3383.423 3383.423
|
|
2103 3.1831135e-08 -2213.3374 -2213.3374 -3383.423 3383.423
|
|
Loop time of 0.002069 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736576 -2213.33736576 -2213.33736576
|
|
Force two-norm initial, final = 0.00698718 0.00698718
|
|
Force max component initial, final = 0.000728349 0.000728349
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186324 (90.0553)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.875778)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000187635 (9.06891)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2211.1515 -2211.1515 -3411.3121 3411.3121
|
|
2010 2.8288955 -2211.3176 -2211.3176 -3416.5366 3416.5366
|
|
2020 16.599047 -2212.1748 -2212.1748 -3435.2792 3435.2792
|
|
2030 0.1256942 -2212.9951 -2212.9951 -3129.9929 3129.9929
|
|
2040 0.065890006 -2213.1761 -2213.1761 -3529.6251 3529.6251
|
|
2050 0.97440671 -2213.2393 -2213.2393 -3316.4448 3316.4448
|
|
2060 0.1125836 -2213.2993 -2213.2993 -3424.6508 3424.6508
|
|
2070 0.42651893 -2213.3181 -2213.3181 -3405.3779 3405.3779
|
|
2080 0.0028848432 -2213.3224 -2213.3224 -3360.1994 3360.1994
|
|
2090 0.036169989 -2213.325 -2213.325 -3399.6606 3399.6606
|
|
2100 0.18784139 -2213.3327 -2213.3327 -3401.4666 3401.4666
|
|
2110 0.02965234 -2213.3306 -2213.3306 -3431.0604 3431.0604
|
|
2120 0.005448828 -2213.3363 -2213.3363 -3370.5526 3370.5526
|
|
2130 0.00023624964 -2213.3367 -2213.3367 -3387.3597 3387.3597
|
|
2140 0.0017709647 -2213.3368 -2213.3368 -3381.4302 3381.4302
|
|
2150 0.0072035971 -2213.3372 -2213.3372 -3383.8238 3383.8238
|
|
2160 1.4966449e-05 -2213.3373 -2213.3373 -3383.3659 3383.3659
|
|
2170 0.00033312175 -2213.3373 -2213.3373 -3383.4177 3383.4177
|
|
2171 0.00042024571 -2213.3374 -2213.3374 -3383.3761 3383.3761
|
|
Loop time of 0.166176 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.15151375 -2213.33734551 -2213.33735053
|
|
Force two-norm initial, final = 6.11763 0.00836675
|
|
Force max component initial, final = 2.82204 0.00218552
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.15195 (91.4391)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141478 (0.851372)
|
|
Outpt time (%) = 0.00112939 (0.679634)
|
|
Other time (%) = 0.011682 (7.02991)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14272 ave 14272 max 14272 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14272
|
|
Ave neighs/atom = 27.9295
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2171 0 -2213.3374 -2213.3374 -3383.3789 3383.3789
|
|
2172 4.5641736e-08 -2213.3374 -2213.3374 -3383.3789 3383.3789
|
|
Loop time of 0.00206709 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735053 -2213.33735053 -2213.33735053
|
|
Force two-norm initial, final = 0.00836675 0.00836675
|
|
Force max component initial, final = 0.00218552 0.00218552
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186396 (90.173)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.77278)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000187159 (9.05421)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2211.2138 -2211.2138 -3404.7166 3404.7166
|
|
2060 2.7662541 -2211.3762 -2211.3762 -3410.2182 3410.2182
|
|
2070 16.233065 -2212.2132 -2212.2132 -3430.3201 3430.3201
|
|
2080 0.11853152 -2213.0185 -2213.0185 -3141.0086 3141.0086
|
|
2090 0.062269189 -2213.198 -2213.198 -3476.3077 3476.3077
|
|
2100 0.85743966 -2213.2491 -2213.2491 -3349.0942 3349.0942
|
|
2110 1.4940069 -2213.3134 -2213.3134 -3323.542 3323.542
|
|
2120 0.023038711 -2213.3245 -2213.3245 -3407.0222 3407.0222
|
|
2130 0.10298563 -2213.3309 -2213.3309 -3364.5733 3364.5733
|
|
2140 0.024597571 -2213.3339 -2213.3339 -3379.1835 3379.1835
|
|
2150 0.0076812584 -2213.3343 -2213.3343 -3382.6657 3382.6657
|
|
2160 0.02241453 -2213.3354 -2213.3354 -3374.5772 3374.5772
|
|
2170 0.06937067 -2213.3371 -2213.3371 -3379.067 3379.067
|
|
2180 0.00012847413 -2213.3371 -2213.3371 -3378.5757 3378.5757
|
|
2190 2.2549996e-06 -2213.3372 -2213.3372 -3384.7113 3384.7113
|
|
2200 0.00023913776 -2213.3372 -2213.3372 -3383.6109 3383.6109
|
|
2210 0.00094453778 -2213.3373 -2213.3373 -3384.2187 3384.2187
|
|
2213 0.0014387296 -2213.3373 -2213.3373 -3383.4343 3383.4343
|
|
Loop time of 0.158593 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.21379078 -2213.33731988 -2213.33733337
|
|
Force two-norm initial, final = 6.0479 0.00913629
|
|
Force max component initial, final = 2.83621 0.000928118
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.144986 (91.4203)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00133538 (0.842019)
|
|
Outpt time (%) = 0.00105834 (0.667331)
|
|
Other time (%) = 0.0112131 (7.07034)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14270 ave 14270 max 14270 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14270
|
|
Ave neighs/atom = 27.9256
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2213 0 -2213.3373 -2213.3373 -3383.4441 3383.4441
|
|
2214 5.4423806e-08 -2213.3373 -2213.3373 -3383.4441 3383.4441
|
|
Loop time of 0.0020709 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733337 -2213.33733337 -2213.33733337
|
|
Force two-norm initial, final = 0.00913629 0.00913629
|
|
Force max component initial, final = 0.000928118 0.000928118
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186205 (89.9148)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.782869)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000192642 (9.30233)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2906 -2213.2906 -3390.0754 3390.0754
|
|
1960 0.031920845 -2213.2924 -2213.2924 -3389.8034 3389.8034
|
|
1970 0.15656546 -2213.3005 -2213.3005 -3386.9625 3386.9625
|
|
1980 0.25232152 -2213.313 -2213.313 -3385.9628 3385.9628
|
|
1990 0.00041467541 -2213.3231 -2213.3231 -3384.2401 3384.2401
|
|
2000 0.027697769 -2213.3248 -2213.3248 -3384.9053 3384.9053
|
|
2010 0.13733943 -2213.332 -2213.332 -3382.5216 3382.5216
|
|
2020 0.023862317 -2213.3334 -2213.3334 -3384.0108 3384.0108
|
|
2030 0.00016752774 -2213.3344 -2213.3344 -3383.6976 3383.6976
|
|
2040 0.004865661 -2213.3347 -2213.3347 -3383.695 3383.695
|
|
2050 0.02780044 -2213.3363 -2213.3363 -3383.3417 3383.3417
|
|
2060 0.00032569599 -2213.3364 -2213.3364 -3383.4638 3383.4638
|
|
2070 0.0036707775 -2213.3366 -2213.3366 -3383.4532 3383.4532
|
|
2080 0.00029882594 -2213.3372 -2213.3372 -3383.3325 3383.3325
|
|
2090 0.00059927298 -2213.3373 -2213.3373 -3383.385 3383.385
|
|
2100 7.9917213e-05 -2213.3373 -2213.3373 -3383.3978 3383.3978
|
|
2110 1.5957617e-05 -2213.3373 -2213.3373 -3383.3992 3383.3992
|
|
2115 5.352699e-05 -2213.3373 -2213.3373 -3383.3974 3383.3974
|
|
Loop time of 0.158331 on 1 procs for 165 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29056649 -2213.33733605 -2213.33733679
|
|
Force two-norm initial, final = 0.650226 0.0068591
|
|
Force max component initial, final = 0.0796245 0.000515545
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 165 165
|
|
|
|
Pair time (%) = 0.145021 (91.5937)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136805 (0.864042)
|
|
Outpt time (%) = 0.00106573 (0.673104)
|
|
Other time (%) = 0.0108759 (6.86912)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2115 0 -2213.3373 -2213.3373 -3383.3977 3383.3977
|
|
2116 3.0674875e-08 -2213.3373 -2213.3373 -3383.3977 3383.3977
|
|
Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733679 -2213.33733679 -2213.33733679
|
|
Force two-norm initial, final = 0.0068591 0.0068591
|
|
Force max component initial, final = 0.000515545 0.000515545
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018549 (89.828)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.773583)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000194073 (9.39845)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2909 -2213.2909 -3389.7978 3389.7978
|
|
2010 0.029092338 -2213.2926 -2213.2926 -3389.499 3389.499
|
|
2020 0.18850322 -2213.3026 -2213.3026 -3387.4894 3387.4894
|
|
2030 0.36537775 -2213.3208 -2213.3208 -3384.8207 3384.8207
|
|
2040 0.0001763973 -2213.3304 -2213.3304 -3386.5537 3386.5537
|
|
2050 0.022768253 -2213.3315 -2213.3315 -3383.6657 3383.6657
|
|
2060 0.0063709913 -2213.3319 -2213.3319 -3384.1919 3384.1919
|
|
2070 0.034722966 -2213.3339 -2213.3339 -3383.0774 3383.0774
|
|
2080 2.4175031e-05 -2213.3354 -2213.3354 -3383.6954 3383.6954
|
|
2090 0.003300846 -2213.3356 -2213.3356 -3383.4908 3383.4908
|
|
2100 0.018000262 -2213.3367 -2213.3367 -3383.3095 3383.3095
|
|
2110 0.00015225243 -2213.3367 -2213.3367 -3383.4946 3383.4946
|
|
2120 0.0022328867 -2213.3369 -2213.3369 -3383.4432 3383.4432
|
|
2130 0.00010565957 -2213.3372 -2213.3372 -3383.5416 3383.5416
|
|
2140 0.00027867119 -2213.3373 -2213.3373 -3383.4285 3383.4285
|
|
2150 0.00012497622 -2213.3373 -2213.3373 -3383.4008 3383.4008
|
|
2159 9.3056878e-06 -2213.3373 -2213.3373 -3383.3968 3383.3968
|
|
Loop time of 0.153497 on 1 procs for 159 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29091087 -2213.3373431 -2213.33734327
|
|
Force two-norm initial, final = 0.609316 0.00872177
|
|
Force max component initial, final = 0.0610932 0.00064683
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 159 159
|
|
|
|
Pair time (%) = 0.140346 (91.4321)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00133443 (0.869352)
|
|
Outpt time (%) = 0.00100446 (0.654383)
|
|
Other time (%) = 0.0108125 (7.04413)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2159 0 -2213.3373 -2213.3373 -3383.3969 3383.3969
|
|
2160 4.9597343e-08 -2213.3373 -2213.3373 -3383.3969 3383.3969
|
|
Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734327 -2213.33734327 -2213.33734327
|
|
Force two-norm initial, final = 0.00872177 0.00872177
|
|
Force max component initial, final = 0.00064683 0.00064683
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198817 (90.4938)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.770483)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000191927 (8.73576)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2901 -2213.2901 -3389.3146 3389.3146
|
|
2060 0.031430561 -2213.292 -2213.292 -3389.0668 3389.0668
|
|
2070 0.20141218 -2213.3027 -2213.3027 -3387.4853 3387.4853
|
|
2080 0.36383334 -2213.3204 -2213.3204 -3384.4502 3384.4502
|
|
2090 0.00014787273 -2213.3305 -2213.3305 -3386.3122 3386.3122
|
|
2100 3.9692144e-05 -2213.3313 -2213.3313 -3384.2604 3384.2604
|
|
2110 0.0058722814 -2213.3316 -2213.3316 -3384.2842 3384.2842
|
|
2120 0.03120725 -2213.3335 -2213.3335 -3383.3254 3383.3254
|
|
2130 0.018161215 -2213.3364 -2213.3364 -3383.111 3383.111
|
|
2140 0.0021161025 -2213.3366 -2213.3366 -3383.7112 3383.7112
|
|
2150 0.00013139842 -2213.337 -2213.337 -3383.8912 3383.8912
|
|
2160 0.00041986114 -2213.3371 -2213.3371 -3383.323 3383.323
|
|
2170 0.0016046174 -2213.3372 -2213.3372 -3383.2966 3383.2966
|
|
2180 1.4641687e-05 -2213.3372 -2213.3372 -3383.4673 3383.4673
|
|
2190 0.00029941659 -2213.3372 -2213.3372 -3383.3982 3383.3982
|
|
2200 0.0017752381 -2213.3373 -2213.3373 -3383.3382 3383.3382
|
|
2210 2.6197438e-05 -2213.3374 -2213.3374 -3383.367 3383.367
|
|
2212 5.8804864e-05 -2213.3374 -2213.3374 -3383.3811 3383.3811
|
|
Loop time of 0.156412 on 1 procs for 162 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29014077 -2213.3373713 -2213.33737209
|
|
Force two-norm initial, final = 0.63301 0.00674629
|
|
Force max component initial, final = 0.0711636 0.000520185
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 162 162
|
|
|
|
Pair time (%) = 0.142767 (91.2764)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00133967 (0.856503)
|
|
Outpt time (%) = 0.0010705 (0.684409)
|
|
Other time (%) = 0.0112345 (7.18264)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2212 0 -2213.3374 -2213.3374 -3383.3815 3383.3815
|
|
2213 2.9671001e-08 -2213.3374 -2213.3374 -3383.3815 3383.3815
|
|
Loop time of 0.00206614 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737209 -2213.33737209 -2213.33737209
|
|
Force two-norm initial, final = 0.00674593 0.00674593
|
|
Force max component initial, final = 0.000513732 0.000513732
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (89.6377)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.761597)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198364 (9.60074)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2785 -2213.2785 -3393.1909 3393.1909
|
|
2010 0.016283888 -2213.2794 -2213.2794 -3392.6676 3392.6676
|
|
2020 0.1133935 -2213.2853 -2213.2853 -3388.1537 3388.1537
|
|
2030 0.38126259 -2213.3057 -2213.3057 -3386.6501 3386.6501
|
|
2040 0.17922089 -2213.3331 -2213.3331 -3381.1547 3381.1547
|
|
2050 0.00017605599 -2213.3345 -2213.3345 -3383.554 3383.554
|
|
2060 0.0065406776 -2213.3348 -2213.3348 -3383.3599 3383.3599
|
|
2070 0.03320888 -2213.3363 -2213.3363 -3383.2264 3383.2264
|
|
2080 0.00028712648 -2213.3369 -2213.3369 -3383.1365 3383.1365
|
|
2090 0.00016522329 -2213.3371 -2213.3371 -3383.6083 3383.6083
|
|
2100 0.00057145463 -2213.3372 -2213.3372 -3383.4469 3383.4469
|
|
2110 0.00029872629 -2213.3373 -2213.3373 -3383.4985 3383.4985
|
|
2120 5.3488585e-06 -2213.3373 -2213.3373 -3383.461 3383.461
|
|
2130 0.00028916765 -2213.3373 -2213.3373 -3383.427 3383.427
|
|
2132 0.00047094332 -2213.3373 -2213.3373 -3383.4297 3383.4297
|
|
Loop time of 0.127276 on 1 procs for 132 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27845982 -2213.33734087 -2213.33734567
|
|
Force two-norm initial, final = 0.459655 0.00924948
|
|
Force max component initial, final = 0.0415206 0.000848245
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 132 132
|
|
|
|
Pair time (%) = 0.116329 (91.3988)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00108242 (0.850452)
|
|
Outpt time (%) = 0.000863552 (0.678488)
|
|
Other time (%) = 0.00900126 (7.07224)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2132 0 -2213.3373 -2213.3373 -3383.4329 3383.4329
|
|
2133 5.4047321e-08 -2213.3373 -2213.3373 -3383.4329 3383.4329
|
|
Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734567 -2213.33734567 -2213.33734567
|
|
Force two-norm initial, final = 0.00910464 0.00910464
|
|
Force max component initial, final = 0.000709293 0.000709293
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018518 (89.2861)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.770203)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000206232 (9.94367)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2917 -2213.2917 -3394.4876 3394.4876
|
|
2060 0.015582959 -2213.2927 -2213.2927 -3393.6974 3393.6974
|
|
2070 0.10711606 -2213.2983 -2213.2983 -3387.3132 3387.3132
|
|
2080 0.30056637 -2213.3146 -2213.3146 -3387.7143 3387.7143
|
|
2090 0.21759891 -2213.3305 -2213.3305 -3381.4633 3381.4633
|
|
2100 0.00031072559 -2213.3321 -2213.3321 -3383.445 3383.445
|
|
2110 0.012341885 -2213.3327 -2213.3327 -3382.5392 3382.5392
|
|
2120 0.06429465 -2213.336 -2213.336 -3382.9108 3382.9108
|
|
2130 0.00012911607 -2213.3371 -2213.3371 -3383.5126 3383.5126
|
|
2140 0.0021959232 -2213.3372 -2213.3372 -3383.5466 3383.5466
|
|
2150 0.00034137391 -2213.3373 -2213.3373 -3383.4659 3383.4659
|
|
2159 6.2775953e-05 -2213.3374 -2213.3374 -3383.4563 3383.4563
|
|
Loop time of 0.108775 on 1 procs for 109 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29174101 -2213.33735101 -2213.33735157
|
|
Force two-norm initial, final = 0.449794 0.00761038
|
|
Force max component initial, final = 0.0562533 0.000627572
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 109 109
|
|
|
|
Pair time (%) = 0.0971732 (89.334)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000899553 (0.826984)
|
|
Outpt time (%) = 0.00067234 (0.618101)
|
|
Other time (%) = 0.01003 (9.22089)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2159 0 -2213.3374 -2213.3374 -3383.4567 3383.4567
|
|
2160 3.7762567e-08 -2213.3374 -2213.3374 -3383.4567 3383.4567
|
|
Loop time of 0.00225806 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735157 -2213.33735157 -2213.33735157
|
|
Force two-norm initial, final = 0.00761038 0.00761038
|
|
Force max component initial, final = 0.000627572 0.000627572
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019908 (88.1639)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.760215)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000250101 (11.0759)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2912 -2213.2912 -3393.6683 3393.6683
|
|
2110 0.01596239 -2213.2921 -2213.2921 -3393.0081 3393.0081
|
|
2120 0.11111184 -2213.2979 -2213.2979 -3387.5715 3387.5715
|
|
2130 0.3061869 -2213.3144 -2213.3144 -3386.9821 3386.9821
|
|
2140 0.20277557 -2213.3305 -2213.3305 -3381.0809 3381.0809
|
|
2150 0.00029217173 -2213.3321 -2213.3321 -3383.2916 3383.2916
|
|
2160 0.012043525 -2213.3328 -2213.3328 -3382.589 3382.589
|
|
2170 0.064729016 -2213.336 -2213.336 -3382.8096 3382.8096
|
|
2180 0.00013606764 -2213.3371 -2213.3371 -3383.4519 3383.4519
|
|
2190 0.0021867543 -2213.3372 -2213.3372 -3383.5941 3383.5941
|
|
2200 0.00030136711 -2213.3373 -2213.3373 -3383.4662 3383.4662
|
|
2208 4.8321105e-05 -2213.3374 -2213.3374 -3383.4576 3383.4576
|
|
Loop time of 0.106915 on 1 procs for 108 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29115938 -2213.33735165 -2213.33735218
|
|
Force two-norm initial, final = 0.454947 0.00819402
|
|
Force max component initial, final = 0.0602367 0.000719444
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 108 108
|
|
|
|
Pair time (%) = 0.0954046 (89.2341)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000883341 (0.826209)
|
|
Outpt time (%) = 0.000662088 (0.619266)
|
|
Other time (%) = 0.00996494 (9.32044)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2208 0 -2213.3374 -2213.3374 -3383.4579 3383.4579
|
|
2209 4.3776685e-08 -2213.3374 -2213.3374 -3383.4579 3383.4579
|
|
Loop time of 0.00212407 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735218 -2213.33735218 -2213.33735218
|
|
Force two-norm initial, final = 0.00819402 0.00819402
|
|
Force max component initial, final = 0.000719444 0.000719444
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185323 (87.2488)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.85307)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000252724 (11.8981)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2844 -2213.2844 -3387.3386 3387.3386
|
|
2060 0.0085776798 -2213.2849 -2213.2849 -3387.3669 3387.3669
|
|
2070 0.078647239 -2213.2892 -2213.2892 -3387.2963 3387.2963
|
|
2080 0.39477568 -2213.3099 -2213.3099 -3382.3567 3382.3567
|
|
2090 0.057081168 -2213.3356 -2213.3356 -3382.9747 3382.9747
|
|
2100 2.5940549e-05 -2213.3361 -2213.3361 -3383.3546 3383.3546
|
|
2110 0.0027132571 -2213.3363 -2213.3363 -3383.8695 3383.8695
|
|
2120 0.010004395 -2213.3369 -2213.3369 -3383.3427 3383.3427
|
|
2130 6.711944e-05 -2213.3371 -2213.3371 -3383.3705 3383.3705
|
|
2140 0.0011113769 -2213.3371 -2213.3371 -3383.6655 3383.6655
|
|
2150 0.00016057573 -2213.3373 -2213.3373 -3383.7193 3383.7193
|
|
2160 0.00012775832 -2213.3373 -2213.3373 -3383.4463 3383.4463
|
|
2168 0.00042903649 -2213.3373 -2213.3373 -3383.4479 3383.4479
|
|
Loop time of 0.116941 on 1 procs for 118 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28441419 -2213.33733525 -2213.33733995
|
|
Force two-norm initial, final = 0.329684 0.00843485
|
|
Force max component initial, final = 0.0290021 0.0007066
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 118 118
|
|
|
|
Pair time (%) = 0.104064 (88.9889)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000974417 (0.833255)
|
|
Outpt time (%) = 0.000736237 (0.62958)
|
|
Other time (%) = 0.0111659 (9.54828)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2168 0 -2213.3373 -2213.3373 -3383.4509 3383.4509
|
|
2169 4.6387754e-08 -2213.3373 -2213.3373 -3383.4509 3383.4509
|
|
Loop time of 0.00209188 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733995 -2213.33733995 -2213.33733995
|
|
Force two-norm initial, final = 0.00843485 0.00843485
|
|
Force max component initial, final = 0.0007066 0.0007066
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018549 (88.6711)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.809209)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00022006 (10.5197)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.3114 -2213.3114 -3386.639 3386.639
|
|
2110 0.0088036718 -2213.312 -2213.312 -3386.5815 3386.5815
|
|
2120 0.059512956 -2213.3152 -2213.3152 -3385.93 3385.93
|
|
2130 0.17633296 -2213.3244 -2213.3244 -3383.9588 3383.9588
|
|
2140 0.12903186 -2213.3354 -2213.3354 -3381.9175 3381.9175
|
|
2150 0.00010969142 -2213.3361 -2213.3361 -3382.9385 3382.9385
|
|
2160 0.0040324469 -2213.3363 -2213.3363 -3383.1722 3383.1722
|
|
2170 0.016454826 -2213.337 -2213.337 -3383.1753 3383.1753
|
|
2180 6.1389517e-05 -2213.3371 -2213.3371 -3383.2758 3383.2758
|
|
2190 0.00074421055 -2213.3372 -2213.3372 -3383.4133 3383.4133
|
|
2200 6.1663405e-05 -2213.3373 -2213.3373 -3383.4342 3383.4342
|
|
2210 6.7397547e-05 -2213.3373 -2213.3373 -3383.3772 3383.3772
|
|
2220 0.00038862725 -2213.3373 -2213.3373 -3383.3891 3383.3891
|
|
2224 0.00067339268 -2213.3374 -2213.3374 -3383.3729 3383.3729
|
|
Loop time of 0.124165 on 1 procs for 124 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3114491 -2213.33734973 -2213.33735757
|
|
Force two-norm initial, final = 0.338295 0.00675978
|
|
Force max component initial, final = 0.0488133 0.00058272
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 124 124
|
|
|
|
Pair time (%) = 0.110936 (89.3455)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00102067 (0.822027)
|
|
Outpt time (%) = 0.000807762 (0.650555)
|
|
Other time (%) = 0.0114007 (9.18189)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2224 0 -2213.3374 -2213.3374 -3383.3775 3383.3775
|
|
2225 2.9792957e-08 -2213.3374 -2213.3374 -3383.3775 3383.3775
|
|
Loop time of 0.00209904 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735757 -2213.33735757 -2213.33735757
|
|
Force two-norm initial, final = 0.00675978 0.00675978
|
|
Force max component initial, final = 0.00058272 0.00058272
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185418 (88.3348)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.715584)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000229836 (10.9496)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.3114 -2213.3114 -3384.5025 3384.5025
|
|
2160 0.0096958392 -2213.312 -2213.312 -3384.7845 3384.7845
|
|
2170 0.060047867 -2213.3152 -2213.3152 -3386.6126 3386.6126
|
|
2180 0.17564129 -2213.3246 -2213.3246 -3382.9672 3382.9672
|
|
2190 0.042394437 -2213.3345 -2213.3345 -3383.0331 3383.0331
|
|
2200 0.011536236 -2213.335 -2213.335 -3382.6351 3382.6351
|
|
2210 0.00047180129 -2213.3366 -2213.3366 -3382.6646 3382.6646
|
|
2220 0.00096180842 -2213.3369 -2213.3369 -3383.5039 3383.5039
|
|
2230 0.0035256541 -2213.337 -2213.337 -3383.5385 3383.5385
|
|
2240 3.3338449e-06 -2213.3372 -2213.3372 -3383.4597 3383.4597
|
|
2250 0.00033084085 -2213.3372 -2213.3372 -3383.3582 3383.3582
|
|
2260 0.0017833614 -2213.3373 -2213.3373 -3383.2676 3383.2676
|
|
2270 0.00015096167 -2213.3374 -2213.3374 -3383.2674 3383.2674
|
|
2273 0.00037118459 -2213.3374 -2213.3374 -3383.391 3383.391
|
|
Loop time of 0.122514 on 1 procs for 123 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31143772 -2213.33737891 -2213.3373804
|
|
Force two-norm initial, final = 0.356425 0.00358424
|
|
Force max component initial, final = 0.0387666 0.000328399
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 123 123
|
|
|
|
Pair time (%) = 0.108982 (88.955)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00100803 (0.822791)
|
|
Outpt time (%) = 0.000799894 (0.6529)
|
|
Other time (%) = 0.0117238 (9.56932)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2273 0 -2213.3374 -2213.3374 -3383.3936 3383.3936
|
|
2274 8.3761119e-09 -2213.3374 -2213.3374 -3383.3936 3383.3936
|
|
Loop time of 0.00209713 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373804 -2213.3373804 -2213.3373804
|
|
Force two-norm initial, final = 0.00358424 0.00358424
|
|
Force max component initial, final = 0.000328399 0.000328399
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018518 (88.3015)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.807185)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000228405 (10.8913)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2911 -2213.2911 -3386.1543 3386.1543
|
|
2110 0.0067458181 -2213.2915 -2213.2915 -3386.1894 3386.1894
|
|
2120 0.062212323 -2213.295 -2213.295 -3386.328 3386.328
|
|
2130 0.30906102 -2213.3116 -2213.3116 -3382.651 3382.651
|
|
2140 0.023065831 -2213.334 -2213.334 -3382.4255 3382.4255
|
|
2150 0.013142433 -2213.3356 -2213.3356 -3383.2813 3383.2813
|
|
2160 0.0046662901 -2213.3367 -2213.3367 -3383.6018 3383.6018
|
|
2170 0.00045771326 -2213.3368 -2213.3368 -3383.4129 3383.4129
|
|
2180 0.0030198721 -2213.337 -2213.337 -3383.3961 3383.3961
|
|
2190 0.00074665208 -2213.3372 -2213.3372 -3383.2216 3383.2216
|
|
2200 0.0004124141 -2213.3373 -2213.3373 -3383.3001 3383.3001
|
|
2210 5.0529423e-05 -2213.3373 -2213.3373 -3383.3606 3383.3606
|
|
2212 9.7858008e-05 -2213.3373 -2213.3373 -3383.3556 3383.3556
|
|
Loop time of 0.111091 on 1 procs for 112 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29114135 -2213.33732637 -2213.33732761
|
|
Force two-norm initial, final = 0.292372 0.00977757
|
|
Force max component initial, final = 0.0269891 0.000868219
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 112 112
|
|
|
|
Pair time (%) = 0.0990222 (89.1362)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000916958 (0.825412)
|
|
Outpt time (%) = 0.000734329 (0.661017)
|
|
Other time (%) = 0.0104175 (9.37742)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2212 0 -2213.3373 -2213.3373 -3383.3563 3383.3563
|
|
2213 6.3011642e-08 -2213.3373 -2213.3373 -3383.3563 3383.3563
|
|
Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732761 -2213.33732761 -2213.33732761
|
|
Force two-norm initial, final = 0.00983073 0.00983073
|
|
Force max component initial, final = 0.000861258 0.000861258
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185513 (87.5844)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.855471)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000244856 (11.5601)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.3151 -2213.3151 -3383.8638 3383.8638
|
|
2160 0.0040193476 -2213.3153 -2213.3153 -3383.9302 3383.9302
|
|
2170 0.036935528 -2213.3174 -2213.3174 -3384.3476 3384.3476
|
|
2180 0.17823196 -2213.3267 -2213.3267 -3381.9544 3381.9544
|
|
2190 0.013386386 -2213.3358 -2213.3358 -3382.5253 3382.5253
|
|
2200 0.0043354135 -2213.3365 -2213.3365 -3383.7595 3383.7595
|
|
2210 0.0021843682 -2213.3369 -2213.3369 -3384.112 3384.112
|
|
2220 0.00064343065 -2213.337 -2213.337 -3383.7981 3383.7981
|
|
2230 0.0032841067 -2213.3372 -2213.3372 -3383.6815 3383.6815
|
|
2240 0.00035743376 -2213.3373 -2213.3373 -3383.4579 3383.4579
|
|
2250 0.00013485505 -2213.3374 -2213.3374 -3383.4728 3383.4728
|
|
2255 0.00034776884 -2213.3374 -2213.3374 -3383.4455 3383.4455
|
|
Loop time of 0.104316 on 1 procs for 105 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31507143 -2213.33736331 -2213.33736629
|
|
Force two-norm initial, final = 0.225604 0.0081075
|
|
Force max component initial, final = 0.0177167 0.000640055
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 105 105
|
|
|
|
Pair time (%) = 0.0931647 (89.3101)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000881195 (0.844736)
|
|
Outpt time (%) = 0.000665426 (0.637895)
|
|
Other time (%) = 0.00960469 (9.20731)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2255 0 -2213.3374 -2213.3374 -3383.4479 3383.4479
|
|
2256 4.2857055e-08 -2213.3374 -2213.3374 -3383.4479 3383.4479
|
|
Loop time of 0.00212884 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736629 -2213.33736629 -2213.33736629
|
|
Force two-norm initial, final = 0.0081075 0.0081075
|
|
Force max component initial, final = 0.000640055 0.000640055
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (87.5126)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.83996)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000247955 (11.6474)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.3127 -2213.3127 -3381.0479 3381.0479
|
|
2210 0.0074284666 -2213.3131 -2213.3131 -3381.5263 3381.5263
|
|
2220 0.053618384 -2213.316 -2213.316 -3384.9061 3384.9061
|
|
2230 0.1922799 -2213.326 -2213.326 -3380.3723 3380.3723
|
|
2240 0.071121573 -2213.336 -2213.336 -3381.631 3381.631
|
|
2250 6.1072974e-05 -2213.3365 -2213.3365 -3383.3667 3383.3667
|
|
2260 0.0022713211 -2213.3366 -2213.3366 -3384.1055 3384.1055
|
|
2270 0.0097434326 -2213.3371 -2213.3371 -3383.3925 3383.3925
|
|
2280 3.7073938e-05 -2213.3373 -2213.3373 -3383.3793 3383.3793
|
|
2290 0.00081973315 -2213.3373 -2213.3373 -3383.2406 3383.2406
|
|
2300 7.8596649e-05 -2213.3374 -2213.3374 -3383.3905 3383.3905
|
|
Loop time of 0.103723 on 1 procs for 100 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3126737 -2213.33736957 -2213.33737068
|
|
Force two-norm initial, final = 0.309961 0.00588412
|
|
Force max component initial, final = 0.0625707 0.000553778
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 100 100
|
|
|
|
Pair time (%) = 0.0914249 (88.1433)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000838041 (0.807961)
|
|
Outpt time (%) = 0.000614405 (0.592351)
|
|
Other time (%) = 0.0108457 (10.4564)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.3374 -2213.3374 -3383.3911 3383.3911
|
|
2301 2.2574191e-08 -2213.3374 -2213.3374 -3383.3911 3383.3911
|
|
Loop time of 0.00215602 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737068 -2213.33737068 -2213.33737068
|
|
Force two-norm initial, final = 0.00588412 0.00588412
|
|
Force max component initial, final = 0.000553778 0.000553778
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188804 (87.5705)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.729846)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000252247 (11.6997)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2676 -2213.2676 -3389.2515 3389.2515
|
|
2160 0.012787566 -2213.2684 -2213.2684 -3389.2272 3389.2272
|
|
2170 0.10347022 -2213.2739 -2213.2739 -3389.0431 3389.0431
|
|
2180 0.26466815 -2213.2894 -2213.2894 -3387.1241 3387.1241
|
|
2190 0.074396939 -2213.3172 -2213.3172 -3385.7379 3385.7379
|
|
2200 0.045669436 -2213.3263 -2213.3263 -3384.3238 3384.3238
|
|
2210 0.0045255401 -2213.3321 -2213.3321 -3383.3863 3383.3863
|
|
2220 0.0018888083 -2213.3331 -2213.3331 -3383.986 3383.986
|
|
2230 0.019594347 -2213.3342 -2213.3342 -3383.597 3383.597
|
|
2240 0.0019972565 -2213.3364 -2213.3364 -3383.4174 3383.4174
|
|
2250 0.0011644011 -2213.3366 -2213.3366 -3383.4621 3383.4621
|
|
2260 0.0059437752 -2213.3369 -2213.3369 -3383.4213 3383.4213
|
|
2270 2.345448e-05 -2213.3372 -2213.3372 -3383.4237 3383.4237
|
|
2280 0.00061898737 -2213.3372 -2213.3372 -3383.4053 3383.4053
|
|
2286 0.0018761348 -2213.3373 -2213.3373 -3383.3854 3383.3854
|
|
Loop time of 0.134729 on 1 procs for 136 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26760672 -2213.33727715 -2213.3372954
|
|
Force two-norm initial, final = 0.40424 0.00959202
|
|
Force max component initial, final = 0.0557971 0.000728841
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 136 136
|
|
|
|
Pair time (%) = 0.120157 (89.1843)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00111103 (0.824642)
|
|
Outpt time (%) = 0.00087738 (0.651219)
|
|
Other time (%) = 0.0125835 (9.33986)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2286 0 -2213.3373 -2213.3373 -3383.3982 3383.3982
|
|
2290 1.3357135e-06 -2213.3373 -2213.3373 -3383.3984 3383.3984
|
|
2300 2.8195007e-05 -2213.3373 -2213.3373 -3383.4012 3383.4012
|
|
2310 0.00022713212 -2213.3373 -2213.3373 -3383.406 3383.406
|
|
2320 0.0013526357 -2213.3373 -2213.3373 -3383.4019 3383.4019
|
|
2330 7.5667854e-05 -2213.3372 -2213.3372 -3383.4184 3383.4184
|
|
2340 0.00081398387 -2213.3372 -2213.3372 -3383.4211 3383.4211
|
|
2350 3.6640169e-06 -2213.3371 -2213.3371 -3383.4302 3383.4302
|
|
2360 0.00059692309 -2213.337 -2213.337 -3383.4261 3383.4261
|
|
2370 0.0080812928 -2213.3366 -2213.3366 -3383.4143 3383.4143
|
|
2380 0.002932482 -2213.3345 -2213.3345 -3383.5201 3383.5201
|
|
2390 0.037660967 -2213.3344 -2213.3344 -3383.3375 3383.3375
|
|
2400 0.032707884 -2213.3324 -2213.3324 -3383.5713 3383.5713
|
|
2410 0.0050099263 -2213.3327 -2213.3327 -3383.8609 3383.8609
|
|
2420 0.010982837 -2213.3319 -2213.3319 -3383.9898 3383.9898
|
|
2430 0.0024877105 -2213.332 -2213.332 -3384.028 3384.028
|
|
2440 0.02312688 -2213.3309 -2213.3309 -3383.9451 3383.9451
|
|
2450 0.18277639 -2213.3119 -2213.3119 -3383.8304 3383.8304
|
|
2460 0.019671401 -2213.3188 -2213.3188 -3385.2661 3385.2661
|
|
2470 0.013079766 -2213.3111 -2213.3111 -3385.6969 3385.6969
|
|
2480 0.0052743751 -2213.3133 -2213.3133 -3386.044 3386.044
|
|
2486 0.029413489 -2213.3121 -2213.3121 -3386.0119 3386.0119
|
|
Loop time of 0.19788 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.3372954 -2213.31244894 -2213.31208125
|
|
Force two-norm initial, final = 0.0113195 0.18841
|
|
Force max component initial, final = 0.00101231 0.0149382
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.175001 (88.4381)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0016458 (0.831718)
|
|
Outpt time (%) = 0.00140119 (0.708099)
|
|
Other time (%) = 0.0198317 (10.0221)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.3246 -2213.3246 -3382.2982 3382.2982
|
|
2210 0.0056262143 -2213.3249 -2213.3249 -3382.5301 3382.5301
|
|
2220 0.038561989 -2213.327 -2213.327 -3384.2685 3384.2685
|
|
2230 0.10392669 -2213.3325 -2213.3325 -3383.2459 3383.2459
|
|
2240 0.045069421 -2213.3358 -2213.3358 -3382.8919 3382.8919
|
|
2250 0.0087958211 -2213.3363 -2213.3363 -3382.8793 3382.8793
|
|
2260 0.00069316525 -2213.3369 -2213.3369 -3382.9609 3382.9609
|
|
2270 0.0012704912 -2213.3372 -2213.3372 -3383.5325 3383.5325
|
|
2280 0.00018447662 -2213.3372 -2213.3372 -3383.3884 3383.3884
|
|
2290 0.0009476207 -2213.3373 -2213.3373 -3383.4286 3383.4286
|
|
2300 0.0033213269 -2213.3373 -2213.3373 -3383.248 3383.248
|
|
2310 0.00026659643 -2213.3374 -2213.3374 -3383.412 3383.412
|
|
2320 3.246168e-05 -2213.3374 -2213.3374 -3383.4008 3383.4008
|
|
2329 0.00017090688 -2213.3374 -2213.3374 -3383.3934 3383.3934
|
|
Loop time of 0.130171 on 1 procs for 129 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32459851 -2213.33737684 -2213.33737825
|
|
Force two-norm initial, final = 0.270476 0.00471248
|
|
Force max component initial, final = 0.0260982 0.00041864
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 129 129
|
|
|
|
Pair time (%) = 0.114435 (87.9116)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00110102 (0.845825)
|
|
Outpt time (%) = 0.000831127 (0.63849)
|
|
Other time (%) = 0.0138035 (10.6041)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2329 0 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
2330 1.4479341e-08 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
Loop time of 0.002285 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737825 -2213.33737825 -2213.33737825
|
|
Force two-norm initial, final = 0.00471248 0.00471248
|
|
Force max component initial, final = 0.00041864 0.00041864
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00202107 (88.4495)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.699082)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000247955 (10.8514)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.3232 -2213.3232 -3386.1307 3386.1307
|
|
2260 0.014315687 -2213.324 -2213.324 -3385.6591 3385.6591
|
|
2270 0.072452573 -2213.3279 -2213.3279 -3382.4101 3382.4101
|
|
2280 0.096531741 -2213.3322 -2213.3322 -3386.641 3386.641
|
|
2290 0.087694645 -2213.3356 -2213.3356 -3382.4249 3382.4249
|
|
2300 0.014852204 -2213.3362 -2213.3362 -3383.0975 3383.0975
|
|
2310 0.0052387353 -2213.3365 -2213.3365 -3383.2482 3383.2482
|
|
2320 0.010182615 -2213.3369 -2213.3369 -3383.2259 3383.2259
|
|
2330 0.00012705652 -2213.3372 -2213.3372 -3383.4635 3383.4635
|
|
2340 0.00071023099 -2213.3372 -2213.3372 -3383.3459 3383.3459
|
|
2350 0.00032149007 -2213.3372 -2213.3372 -3383.1807 3383.1807
|
|
2360 4.2784636e-05 -2213.3373 -2213.3373 -3383.405 3383.405
|
|
2370 0.00037796845 -2213.3374 -2213.3374 -3383.4226 3383.4226
|
|
2380 0.0001355775 -2213.3374 -2213.3374 -3383.334 3383.334
|
|
2381 0.00024895216 -2213.3374 -2213.3374 -3383.3858 3383.3858
|
|
Loop time of 0.133261 on 1 procs for 131 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32316367 -2213.33738474 -2213.33738834
|
|
Force two-norm initial, final = 0.435061 0.00351724
|
|
Force max component initial, final = 0.0495842 0.000262112
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 131 131
|
|
|
|
Pair time (%) = 0.117797 (88.3957)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00109673 (0.822989)
|
|
Outpt time (%) = 0.000886917 (0.665548)
|
|
Other time (%) = 0.0134804 (10.1158)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2381 0 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
2382 8.0658909e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
Loop time of 0.00207996 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738834 -2213.33738834 -2213.33738834
|
|
Force two-norm initial, final = 0.00351724 0.00351724
|
|
Force max component initial, final = 0.000262112 0.000262112
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185609 (89.2366)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.813847)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000206947 (9.94956)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.2622 -2213.2622 -3390.6318 3390.6318
|
|
2210 0.015953916 -2213.2631 -2213.2631 -3390.5775 3390.5775
|
|
2220 0.13321139 -2213.2702 -2213.2702 -3389.9763 3389.9763
|
|
2230 0.39211617 -2213.2916 -2213.2916 -3385.6388 3385.6388
|
|
2240 0.053659551 -2213.3264 -2213.3264 -3383.4774 3383.4774
|
|
2250 0.02712672 -2213.3286 -2213.3286 -3383.4865 3383.4865
|
|
2260 0.097540758 -2213.3342 -2213.3342 -3382.6944 3382.6944
|
|
2270 0.0012900165 -2213.3353 -2213.3353 -3383.4962 3383.4962
|
|
2280 0.009441237 -2213.3359 -2213.3359 -3383.4775 3383.4775
|
|
2290 0.0015542643 -2213.3366 -2213.3366 -3383.4589 3383.4589
|
|
2300 0.00020768622 -2213.3369 -2213.3369 -3383.5181 3383.5181
|
|
2310 0.00051487559 -2213.337 -2213.337 -3383.4127 3383.4127
|
|
2320 8.9971488e-05 -2213.337 -2213.337 -3383.4345 3383.4345
|
|
2330 0.00052580116 -2213.3371 -2213.3371 -3383.4252 3383.4252
|
|
2340 0.00010103232 -2213.3372 -2213.3372 -3383.5146 3383.5146
|
|
2342 0.00076391902 -2213.3372 -2213.3372 -3383.4316 3383.4316
|
|
Loop time of 0.140209 on 1 procs for 142 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2621997 -2213.33723319 -2213.33724675
|
|
Force two-norm initial, final = 0.450866 0.00924409
|
|
Force max component initial, final = 0.0607718 0.000624226
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 142 142
|
|
|
|
Pair time (%) = 0.126289 (90.0719)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00118184 (0.842914)
|
|
Outpt time (%) = 0.000960827 (0.685282)
|
|
Other time (%) = 0.0117774 (8.39989)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2342 0 -2213.3372 -2213.3372 -3383.4369 3383.4369
|
|
2350 9.6780866e-06 -2213.3372 -2213.3372 -3383.4343 3383.4343
|
|
2360 0.00010800832 -2213.3372 -2213.3372 -3383.4101 3383.4101
|
|
2370 0.00079815292 -2213.3372 -2213.3372 -3383.4233 3383.4233
|
|
2380 0.00069406875 -2213.3369 -2213.3369 -3383.5334 3383.5334
|
|
2390 0.00052400021 -2213.3369 -2213.3369 -3383.4618 3383.4618
|
|
2400 0.0047528095 -2213.3366 -2213.3366 -3383.48 3383.48
|
|
2410 0.0002406837 -2213.3365 -2213.3365 -3383.4932 3383.4932
|
|
2420 0.0043676332 -2213.3363 -2213.3363 -3383.4713 3383.4713
|
|
2430 0.059783707 -2213.3323 -2213.3323 -3383.4745 3383.4745
|
|
2440 0.042863373 -2213.331 -2213.331 -3383.63 3383.63
|
|
2450 0.20026891 -2213.3153 -2213.3153 -3381.4043 3381.4043
|
|
2460 0.027345076 -2213.3214 -2213.3214 -3384.4521 3384.4521
|
|
2470 0.14350009 -2213.3287 -2213.3287 -3382.4644 3382.4644
|
|
2480 0.016973519 -2213.3356 -2213.3356 -3383.4884 3383.4884
|
|
2490 0.0020385556 -2213.336 -2213.336 -3383.5655 3383.5655
|
|
2500 0.0064805254 -2213.3358 -2213.3358 -3383.4861 3383.4861
|
|
2510 0.00013370696 -2213.3355 -2213.3355 -3383.5532 3383.5532
|
|
2520 0.0039278802 -2213.3355 -2213.3355 -3383.5501 3383.5501
|
|
2530 0.022261343 -2213.3335 -2213.3335 -3383.6148 3383.6148
|
|
2540 0.0047728027 -2213.333 -2213.333 -3383.7666 3383.7666
|
|
2542 0.0068744955 -2213.3331 -2213.3331 -3383.7646 3383.7646
|
|
Loop time of 0.196105 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33724675 -2213.33306866 -2213.33306838
|
|
Force two-norm initial, final = 0.014739 0.0770415
|
|
Force max component initial, final = 0.00100728 0.00651434
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.176663 (90.0859)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162578 (0.829034)
|
|
Outpt time (%) = 0.00143266 (0.730556)
|
|
Other time (%) = 0.0163836 (8.35453)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.3227 -2213.3227 -3386.3184 3386.3184
|
|
2260 0.017094457 -2213.3237 -2213.3237 -3386.0292 3386.0292
|
|
2270 0.089142586 -2213.3286 -2213.3286 -3383.9095 3383.9095
|
|
2280 0.087625923 -2213.3314 -2213.3314 -3385.2329 3385.2329
|
|
2290 0.11283861 -2213.335 -2213.335 -3382.1942 3382.1942
|
|
2300 0.014946392 -2213.3358 -2213.3358 -3383.0762 3383.0762
|
|
2310 0.0016022619 -2213.3364 -2213.3364 -3383.1777 3383.1777
|
|
2320 0.0029099746 -2213.3371 -2213.3371 -3383.3735 3383.3735
|
|
2330 0.00036655362 -2213.3371 -2213.3371 -3383.385 3383.385
|
|
2340 0.0010027922 -2213.3372 -2213.3372 -3383.4082 3383.4082
|
|
2350 0.0079753891 -2213.3372 -2213.3372 -3383.2324 3383.2324
|
|
2360 0.00082119339 -2213.3374 -2213.3374 -3383.3931 3383.3931
|
|
2370 5.6224968e-05 -2213.3374 -2213.3374 -3383.393 3383.393
|
|
2380 0.00018922205 -2213.3374 -2213.3374 -3383.3903 3383.3903
|
|
2390 0.00033430037 -2213.3374 -2213.3374 -3383.3663 3383.3663
|
|
2398 0.00014342882 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
Loop time of 0.143041 on 1 procs for 148 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32272121 -2213.33738656 -2213.3373873
|
|
Force two-norm initial, final = 0.474533 0.00215837
|
|
Force max component initial, final = 0.0642964 0.000324592
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 148 148
|
|
|
|
Pair time (%) = 0.13023 (91.044)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00121212 (0.847393)
|
|
Outpt time (%) = 0.000930786 (0.650712)
|
|
Other time (%) = 0.0106678 (7.45786)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2398 0 -2213.3374 -2213.3374 -3383.3964 3383.3964
|
|
2399 3.037401e-09 -2213.3374 -2213.3374 -3383.3964 3383.3964
|
|
Loop time of 0.00208616 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373873 -2213.3373873 -2213.3373873
|
|
Force two-norm initial, final = 0.00215837 0.00215837
|
|
Force max component initial, final = 0.000324592 0.000324592
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185394 (88.8686)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.72)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000217199 (10.4114)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.3112 -2213.3112 -3388.7247 3388.7247
|
|
2310 0.013352856 -2213.3119 -2213.3119 -3388.3346 3388.3346
|
|
2320 0.097513749 -2213.3172 -2213.3172 -3385.5408 3385.5408
|
|
2330 0.17325116 -2213.3258 -2213.3258 -3386.0766 3386.0766
|
|
2340 0.086103203 -2213.3324 -2213.3324 -3384.0614 3384.0614
|
|
2350 0.024440072 -2213.3341 -2213.3341 -3384.6897 3384.6897
|
|
2360 0.000624337 -2213.3368 -2213.3368 -3384.6263 3384.6263
|
|
2370 0.0011088582 -2213.3371 -2213.3371 -3383.0259 3383.0259
|
|
2380 0.0029960442 -2213.3372 -2213.3372 -3382.9497 3382.9497
|
|
2390 1.6451912e-05 -2213.3372 -2213.3372 -3383.4551 3383.4551
|
|
2400 0.00032203674 -2213.3373 -2213.3373 -3383.226 3383.226
|
|
2410 0.0015358489 -2213.3373 -2213.3373 -3383.2877 3383.2877
|
|
2420 1.3253897e-05 -2213.3373 -2213.3373 -3383.3951 3383.3951
|
|
2430 0.00013308092 -2213.3374 -2213.3374 -3383.3817 3383.3817
|
|
2438 0.00051308931 -2213.3374 -2213.3374 -3383.3774 3383.3774
|
|
Loop time of 0.133555 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31115729 -2213.33737718 -2213.33738184
|
|
Force two-norm initial, final = 0.414533 0.00349266
|
|
Force max component initial, final = 0.0572001 0.000240964
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.1221 (91.423)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0011425 (0.855455)
|
|
Outpt time (%) = 0.000879526 (0.65855)
|
|
Other time (%) = 0.00943303 (7.06303)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2438 0 -2213.3374 -2213.3374 -3383.381 3383.381
|
|
2439 7.9535617e-09 -2213.3374 -2213.3374 -3383.381 3383.381
|
|
Loop time of 0.00205779 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738184 -2213.33738184 -2213.33738184
|
|
Force two-norm initial, final = 0.00349266 0.00349266
|
|
Force max component initial, final = 0.000240964 0.000240964
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184989 (89.8969)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.718341)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000193119 (9.38478)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2972 -2213.2972 -3390.057 3390.057
|
|
2260 0.012140032 -2213.2979 -2213.2979 -3389.9634 3389.9634
|
|
2270 0.09514099 -2213.303 -2213.303 -3388.676 3388.676
|
|
2280 0.28856038 -2213.3185 -2213.3185 -3382.2095 3382.2095
|
|
2290 0.051264396 -2213.3331 -2213.3331 -3383.0886 3383.0886
|
|
2300 0.015528944 -2213.3338 -2213.3338 -3383.2233 3383.2233
|
|
2310 0.00056162092 -2213.3359 -2213.3359 -3383.3211 3383.3211
|
|
2320 0.0016055529 -2213.3363 -2213.3363 -3383.3755 3383.3755
|
|
2330 0.0080920904 -2213.3367 -2213.3367 -3383.3001 3383.3001
|
|
2340 0.0018843787 -2213.3368 -2213.3368 -3383.42 3383.42
|
|
2350 0.00072336922 -2213.337 -2213.337 -3383.3981 3383.3981
|
|
2360 0.00013144678 -2213.3372 -2213.3372 -3383.342 3383.342
|
|
2370 6.9584721e-05 -2213.3372 -2213.3372 -3383.3998 3383.3998
|
|
2380 0.00073747144 -2213.3372 -2213.3372 -3383.3849 3383.3849
|
|
2389 0.0022308561 -2213.3374 -2213.3374 -3383.3872 3383.3872
|
|
Loop time of 0.133793 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29720275 -2213.33733872 -2213.33735458
|
|
Force two-norm initial, final = 0.394746 0.0078449
|
|
Force max component initial, final = 0.0477872 0.000555074
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.122493 (91.5539)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00116658 (0.87193)
|
|
Outpt time (%) = 0.000859022 (0.642053)
|
|
Other time (%) = 0.00927472 (6.93214)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2389 0 -2213.3374 -2213.3374 -3383.4025 3383.4025
|
|
2390 4.0125747e-08 -2213.3374 -2213.3374 -3383.4025 3383.4025
|
|
Loop time of 0.00219393 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735458 -2213.33735458 -2213.33735458
|
|
Force two-norm initial, final = 0.0078449 0.0078449
|
|
Force max component initial, final = 0.000555074 0.000555074
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198984 (90.6977)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.771571)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000187159 (8.53075)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.3262 -2213.3262 -3388.5422 3388.5422
|
|
2310 0.010076138 -2213.3268 -2213.3268 -3388.0745 3388.0745
|
|
2320 0.052057368 -2213.3296 -2213.3296 -3384.4622 3384.4622
|
|
2330 0.079834811 -2213.3329 -2213.3329 -3385.3655 3385.3655
|
|
2340 0.12731886 -2213.3357 -2213.3357 -3383.439 3383.439
|
|
2350 8.9247437e-05 -2213.3366 -2213.3366 -3383.4956 3383.4956
|
|
2360 0.0034168914 -2213.3368 -2213.3368 -3382.731 3382.731
|
|
2370 0.012475921 -2213.3373 -2213.3373 -3383.2562 3383.2562
|
|
2380 0.00092646035 -2213.3373 -2213.3373 -3383.2539 3383.2539
|
|
2390 7.1396928e-07 -2213.3374 -2213.3374 -3383.4183 3383.4183
|
|
2400 6.8389531e-05 -2213.3374 -2213.3374 -3383.4796 3383.4796
|
|
2409 0.00020280657 -2213.3374 -2213.3374 -3383.4072 3383.4072
|
|
Loop time of 0.105864 on 1 procs for 109 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3261892 -2213.3373836 -2213.33738458
|
|
Force two-norm initial, final = 0.36424 0.00307403
|
|
Force max component initial, final = 0.0427802 0.000263084
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 109 109
|
|
|
|
Pair time (%) = 0.0963602 (91.0226)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000890732 (0.841392)
|
|
Outpt time (%) = 0.000663042 (0.626315)
|
|
Other time (%) = 0.00795007 (7.5097)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2409 0 -2213.3374 -2213.3374 -3383.4086 3383.4086
|
|
2410 6.1611765e-09 -2213.3374 -2213.3374 -3383.4086 3383.4086
|
|
Loop time of 0.00221014 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738458 -2213.33738458 -2213.33738458
|
|
Force two-norm initial, final = 0.00307403 0.00307403
|
|
Force max component initial, final = 0.000263084 0.000263084
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00199008 (90.0431)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.776699)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000202894 (9.18015)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.3217 -2213.3217 -3387.0495 3387.0495
|
|
2360 0.0082433664 -2213.3222 -2213.3222 -3386.9198 3386.9198
|
|
2370 0.054484809 -2213.3252 -2213.3252 -3385.7355 3385.7355
|
|
2380 0.10472742 -2213.33 -2213.33 -3383.4323 3383.4323
|
|
2390 0.034481822 -2213.3334 -2213.3334 -3380.9345 3380.9345
|
|
2400 0.015778007 -2213.3365 -2213.3365 -3383.1399 3383.1399
|
|
2410 0.0032576566 -2213.3367 -2213.3367 -3382.9273 3382.9273
|
|
2420 0.0088534732 -2213.337 -2213.337 -3383.4952 3383.4952
|
|
2430 2.6162297e-05 -2213.3373 -2213.3373 -3383.7701 3383.7701
|
|
2440 6.5443717e-06 -2213.3373 -2213.3373 -3383.3665 3383.3665
|
|
2450 0.00014787732 -2213.3373 -2213.3373 -3383.4088 3383.4088
|
|
2460 0.0007300908 -2213.3374 -2213.3374 -3383.3734 3383.3734
|
|
Loop time of 0.107198 on 1 procs for 110 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3217006 -2213.33735271 -2213.33735747
|
|
Force two-norm initial, final = 0.326792 0.00602503
|
|
Force max component initial, final = 0.0748927 0.000524997
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 110 110
|
|
|
|
Pair time (%) = 0.0977612 (91.1968)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00092411 (0.862059)
|
|
Outpt time (%) = 0.00066638 (0.621635)
|
|
Other time (%) = 0.00784636 (7.3195)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2460 0 -2213.3374 -2213.3374 -3383.3784 3383.3784
|
|
2461 2.3668304e-08 -2213.3374 -2213.3374 -3383.3784 3383.3784
|
|
Loop time of 0.00205684 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735747 -2213.33735747 -2213.33735747
|
|
Force two-norm initial, final = 0.00602503 0.00602503
|
|
Force max component initial, final = 0.000524997 0.000524997
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.9965)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.834589)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000188589 (9.16889)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.317 -2213.317 -3387.4415 3387.4415
|
|
2310 0.011707248 -2213.3177 -2213.3177 -3387.2899 3387.2899
|
|
2320 0.055840245 -2213.3207 -2213.3207 -3385.89 3385.89
|
|
2330 0.074583905 -2213.3243 -2213.3243 -3383.9377 3383.9377
|
|
2340 0.00026320544 -2213.3286 -2213.3286 -3384.823 3384.823
|
|
2350 0.027951687 -2213.3297 -2213.3297 -3384.3038 3384.3038
|
|
2360 0.12026711 -2213.3346 -2213.3346 -3383.1559 3383.1559
|
|
2370 0.017625009 -2213.3357 -2213.3357 -3383.6634 3383.6634
|
|
2380 0.0049249503 -2213.3362 -2213.3362 -3383.8498 3383.8498
|
|
2390 0.00084811223 -2213.337 -2213.337 -3383.5073 3383.5073
|
|
2400 0.00026221293 -2213.3371 -2213.3371 -3383.4172 3383.4172
|
|
2410 0.0018792465 -2213.3372 -2213.3372 -3383.4209 3383.4209
|
|
2420 7.8988476e-06 -2213.3373 -2213.3373 -3383.4491 3383.4491
|
|
2425 0.00020104765 -2213.3373 -2213.3373 -3383.386 3383.386
|
|
Loop time of 0.120389 on 1 procs for 125 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31698788 -2213.33732308 -2213.3373246
|
|
Force two-norm initial, final = 0.394127 0.00996228
|
|
Force max component initial, final = 0.0413107 0.000746793
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 125 125
|
|
|
|
Pair time (%) = 0.110167 (91.5092)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00103188 (0.857118)
|
|
Outpt time (%) = 0.00079751 (0.662444)
|
|
Other time (%) = 0.00839257 (6.97121)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2425 0 -2213.3373 -2213.3373 -3383.3874 3383.3874
|
|
2426 6.3407615e-08 -2213.3373 -2213.3373 -3383.3874 3383.3874
|
|
Loop time of 0.00207186 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373246 -2213.3373246 -2213.3373246
|
|
Force two-norm initial, final = 0.00986158 0.00986158
|
|
Force max component initial, final = 0.000927887 0.000927887
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.3441)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.759494)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00020504 (9.89643)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.3187 -2213.3187 -3389.1399 3389.1399
|
|
2360 0.0092128323 -2213.3192 -2213.3192 -3388.8647 3388.8647
|
|
2370 0.062130073 -2213.3226 -2213.3226 -3386.3827 3386.3827
|
|
2380 0.15498301 -2213.3306 -2213.3306 -3383.8216 3383.8216
|
|
2390 0.043811441 -2213.3358 -2213.3358 -3382.4464 3382.4464
|
|
2400 0.0075929156 -2213.3362 -2213.3362 -3382.9261 3382.9261
|
|
2410 0.00056512159 -2213.3369 -2213.3369 -3383.4225 3383.4225
|
|
2420 0.0010533813 -2213.3371 -2213.3371 -3383.4267 3383.4267
|
|
2430 0.00016356395 -2213.3372 -2213.3372 -3383.4183 3383.4183
|
|
2440 0.00090449786 -2213.3372 -2213.3372 -3383.3805 3383.3805
|
|
2450 0.0036774493 -2213.3373 -2213.3373 -3383.3944 3383.3944
|
|
2460 0.00025243484 -2213.3374 -2213.3374 -3383.4074 3383.4074
|
|
2470 2.5185959e-05 -2213.3374 -2213.3374 -3383.4067 3383.4067
|
|
2478 9.9899669e-05 -2213.3374 -2213.3374 -3383.3995 3383.3995
|
|
Loop time of 0.125274 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31870587 -2213.33737417 -2213.33737529
|
|
Force two-norm initial, final = 0.34598 0.00491573
|
|
Force max component initial, final = 0.0441685 0.00045042
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.113815 (90.8528)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00105596 (0.842916)
|
|
Outpt time (%) = 0.000806332 (0.643653)
|
|
Other time (%) = 0.00959682 (7.66066)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2478 0 -2213.3374 -2213.3374 -3383.4001 3383.4001
|
|
2479 1.5755257e-08 -2213.3374 -2213.3374 -3383.4001 3383.4001
|
|
Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737529 -2213.33737529 -2213.33737529
|
|
Force two-norm initial, final = 0.00491573 0.00491573
|
|
Force max component initial, final = 0.00045042 0.00045042
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185513 (85.9209)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.97887e-05 (0.916519)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000284195 (13.1625)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.3173 -2213.3173 -3388.0169 3388.0169
|
|
2410 0.0072406022 -2213.3177 -2213.3177 -3387.8878 3387.8878
|
|
2420 0.051191207 -2213.3205 -2213.3205 -3386.5552 3386.5552
|
|
2430 0.14038813 -2213.3279 -2213.3279 -3382.9692 3382.9692
|
|
2440 0.041357208 -2213.3351 -2213.3351 -3382.537 3382.537
|
|
2450 0.010649753 -2213.3356 -2213.3356 -3383.3684 3383.3684
|
|
2460 0.00041550717 -2213.3368 -2213.3368 -3383.8451 3383.8451
|
|
2470 0.0008240386 -2213.337 -2213.337 -3383.3075 3383.3075
|
|
2480 0.00015462364 -2213.3371 -2213.3371 -3383.4617 3383.4617
|
|
2490 0.0010700424 -2213.3371 -2213.3371 -3383.3386 3383.3386
|
|
2500 0.0046202337 -2213.3373 -2213.3373 -3383.5775 3383.5775
|
|
2510 0.0001531599 -2213.3374 -2213.3374 -3383.4073 3383.4073
|
|
2520 3.5972584e-05 -2213.3374 -2213.3374 -3383.4193 3383.4193
|
|
2530 0.00026958727 -2213.3374 -2213.3374 -3383.4116 3383.4116
|
|
2533 0.00036491305 -2213.3374 -2213.3374 -3383.4021 3383.4021
|
|
Loop time of 0.134635 on 1 procs for 133 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31729211 -2213.3373712 -2213.33737422
|
|
Force two-norm initial, final = 0.305966 0.00449584
|
|
Force max component initial, final = 0.0386334 0.000329579
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 133 133
|
|
|
|
Pair time (%) = 0.119325 (88.6285)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00111794 (0.830352)
|
|
Outpt time (%) = 0.000966549 (0.717903)
|
|
Other time (%) = 0.0132256 (9.82327)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2533 0 -2213.3374 -2213.3374 -3383.4046 3383.4046
|
|
2534 1.3178618e-08 -2213.3374 -2213.3374 -3383.4046 3383.4046
|
|
Loop time of 0.00217414 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737422 -2213.33737422 -2213.33737422
|
|
Force two-norm initial, final = 0.00449584 0.00449584
|
|
Force max component initial, final = 0.000329579 0.000329579
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185418 (85.2835)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.690865)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000304937 (14.0257)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.3226 -2213.3226 -3382.5774 3382.5774
|
|
2360 0.009719941 -2213.3231 -2213.3231 -3382.6715 3382.6715
|
|
2370 0.049165036 -2213.3258 -2213.3258 -3383.5297 3383.5297
|
|
2380 0.089273742 -2213.3301 -2213.3301 -3383.8323 3383.8323
|
|
2390 0.00017314701 -2213.3334 -2213.3334 -3384.0887 3384.0887
|
|
2400 0.011267229 -2213.334 -2213.334 -3383.8091 3383.8091
|
|
2410 0.0018907772 -2213.3349 -2213.3349 -3383.5199 3383.5199
|
|
2420 0.017941733 -2213.3357 -2213.3357 -3383.503 3383.503
|
|
2430 0.0024520005 -2213.3366 -2213.3366 -3383.5403 3383.5403
|
|
2440 0.00069798543 -2213.3369 -2213.3369 -3383.4287 3383.4287
|
|
2450 0.00037056161 -2213.337 -2213.337 -3383.4369 3383.4369
|
|
2460 0.0025396404 -2213.3371 -2213.3371 -3383.4289 3383.4289
|
|
2470 0.00020703017 -2213.3373 -2213.3373 -3383.3749 3383.3749
|
|
2480 0.00024077675 -2213.3373 -2213.3373 -3383.3868 3383.3868
|
|
2483 0.00043238753 -2213.3373 -2213.3373 -3383.3887 3383.3887
|
|
Loop time of 0.131515 on 1 procs for 133 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32257223 -2213.33733171 -2213.33733642
|
|
Force two-norm initial, final = 0.358921 0.00980501
|
|
Force max component initial, final = 0.0317388 0.000573209
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 133 133
|
|
|
|
Pair time (%) = 0.117259 (89.16)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00107956 (0.820864)
|
|
Outpt time (%) = 0.000862122 (0.655531)
|
|
Other time (%) = 0.0123146 (9.36361)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2483 0 -2213.3373 -2213.3373 -3383.3917 3383.3917
|
|
2484 5.0220089e-08 -2213.3373 -2213.3373 -3383.3917 3383.3917
|
|
Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733642 -2213.33733642 -2213.33733642
|
|
Force two-norm initial, final = 0.00877636 0.00877636
|
|
Force max component initial, final = 0.000656891 0.000656891
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (87.3201)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.809353)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00025177 (11.8705)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.3232 -2213.3232 -3385.5242 3385.5242
|
|
2410 0.0087268536 -2213.3237 -2213.3237 -3385.3463 3385.3463
|
|
2420 0.039002987 -2213.3259 -2213.3259 -3383.9946 3383.9946
|
|
2430 0.060841501 -2213.3289 -2213.3289 -3384.7024 3384.7024
|
|
2440 0.00023984027 -2213.3319 -2213.3319 -3384.3107 3384.3107
|
|
2450 0.013807839 -2213.3328 -2213.3328 -3383.4838 3383.4838
|
|
2460 0.061400982 -2213.3356 -2213.3356 -3383.0042 3383.0042
|
|
2470 0.0099482258 -2213.3361 -2213.3361 -3383.5108 3383.5108
|
|
2480 0.002558855 -2213.3363 -2213.3363 -3383.5424 3383.5424
|
|
2490 0.0016121837 -2213.3369 -2213.3369 -3383.5104 3383.5104
|
|
2500 0.00033549727 -2213.337 -2213.337 -3383.4246 3383.4246
|
|
2510 0.0030077883 -2213.3372 -2213.3372 -3383.3912 3383.3912
|
|
2520 8.9752472e-06 -2213.3373 -2213.3373 -3383.408 3383.408
|
|
2530 0.00013496535 -2213.3374 -2213.3374 -3383.3916 3383.3916
|
|
2531 0.00017974777 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
Loop time of 0.129196 on 1 procs for 131 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3232189 -2213.33735676 -2213.33735918
|
|
Force two-norm initial, final = 0.341134 0.00609395
|
|
Force max component initial, final = 0.0310607 0.00043826
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 131 131
|
|
|
|
Pair time (%) = 0.115891 (89.7014)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00107956 (0.835599)
|
|
Outpt time (%) = 0.000867844 (0.671727)
|
|
Other time (%) = 0.011358 (8.79132)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2531 0 -2213.3374 -2213.3374 -3383.3961 3383.3961
|
|
2532 2.4212858e-08 -2213.3374 -2213.3374 -3383.3961 3383.3961
|
|
Loop time of 0.00209808 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735918 -2213.33735918 -2213.33735918
|
|
Force two-norm initial, final = 0.00609395 0.00609395
|
|
Force max component initial, final = 0.00043826 0.00043826
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (88.2727)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.795455)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000229359 (10.9318)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.3302 -2213.3302 -3385.3074 3385.3074
|
|
2460 0.0072932101 -2213.3306 -2213.3306 -3384.9905 3384.9905
|
|
2470 0.032087284 -2213.3323 -2213.3323 -3382.6918 3382.6918
|
|
2480 0.040244962 -2213.334 -2213.334 -3385.822 3385.822
|
|
2490 0.00010218073 -2213.3356 -2213.3356 -3384.3006 3384.3006
|
|
2500 0.004758092 -2213.3359 -2213.3359 -3383.2826 3383.2826
|
|
2510 0.00099642161 -2213.3364 -2213.3364 -3383.5768 3383.5768
|
|
2520 0.0059626352 -2213.3367 -2213.3367 -3383.5974 3383.5974
|
|
2530 7.2702119e-06 -2213.337 -2213.337 -3383.5076 3383.5076
|
|
2540 0.00064272944 -2213.3371 -2213.3371 -3383.4108 3383.4108
|
|
2550 0.0035881258 -2213.3373 -2213.3373 -3383.2738 3383.2738
|
|
2560 3.6583195e-05 -2213.3374 -2213.3374 -3383.3932 3383.3932
|
|
2562 6.4095841e-05 -2213.3374 -2213.3374 -3383.4005 3383.4005
|
|
Loop time of 0.111821 on 1 procs for 112 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3301757 -2213.33735196 -2213.33735263
|
|
Force two-norm initial, final = 0.311697 0.0065772
|
|
Force max component initial, final = 0.0264199 0.000376307
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 112 112
|
|
|
|
Pair time (%) = 0.0996451 (89.1113)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000926256 (0.828339)
|
|
Outpt time (%) = 0.00074625 (0.667362)
|
|
Other time (%) = 0.0105033 (9.39296)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2562 0 -2213.3374 -2213.3374 -3383.4009 3383.4009
|
|
2563 2.820533e-08 -2213.3374 -2213.3374 -3383.4009 3383.4009
|
|
Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735263 -2213.33735263 -2213.33735263
|
|
Force two-norm initial, final = 0.0065772 0.0065772
|
|
Force max component initial, final = 0.000376307 0.000376307
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (87.2302)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.708183)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000255823 (12.0616)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2212.7714 -2212.7714 -3607.3435 3607.3435
|
|
2410 0.084262747 -2212.7764 -2212.7764 -3604.4568 3604.4568
|
|
2420 0.41220785 -2212.7984 -2212.7984 -3578.1653 3578.1653
|
|
2430 0.36017034 -2212.8079 -2212.8079 -3559.2908 3559.2908
|
|
2440 0.00056153301 -2212.8192 -2212.8192 -3545.7241 3545.7241
|
|
2450 0.033850551 -2212.8213 -2212.8213 -3543.7782 3543.7782
|
|
2460 0.0005692425 -2212.8246 -2212.8246 -3548.7282 3548.7282
|
|
2470 0.021320959 -2212.8257 -2212.8257 -3543.8305 3543.8305
|
|
2480 0.0048649649 -2212.826 -2212.826 -3544.5852 3544.5852
|
|
2490 0.0041972963 -2212.8267 -2212.8267 -3541.812 3541.812
|
|
2500 0.00077028452 -2212.8268 -2212.8268 -3541.9967 3541.9967
|
|
2510 0.0047904231 -2212.8271 -2212.8271 -3540.7084 3540.7084
|
|
2520 2.0346934e-05 -2212.8272 -2212.8272 -3539.9036 3539.9036
|
|
2523 6.7912935e-05 -2212.8272 -2212.8272 -3539.8793 3539.8793
|
|
Loop time of 0.124336 on 1 procs for 123 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77141387 -2212.82722717 -2212.82722809
|
|
Force two-norm initial, final = 1.05449 0.00894312
|
|
Force max component initial, final = 0.227909 0.000873921
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 123 123
|
|
|
|
Pair time (%) = 0.112151 (90.1997)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00103092 (0.829142)
|
|
Outpt time (%) = 0.000798702 (0.642374)
|
|
Other time (%) = 0.0103557 (8.32881)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2523 0 -2212.8272 -2212.8272 -3539.8798 3539.8798
|
|
2524 5.2404299e-08 -2212.8272 -2212.8272 -3539.8798 3539.8798
|
|
Loop time of 0.00216508 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82722809 -2212.82722809 -2212.82722809
|
|
Force two-norm initial, final = 0.00896518 0.00896518
|
|
Force max component initial, final = 0.000960566 0.000960566
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192714 (89.01)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.54972e-05 (0.71578)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000222445 (10.2742)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.3114 -2213.3114 -3378.6899 3378.6899
|
|
2460 0.013544707 -2213.3122 -2213.3122 -3379.7206 3379.7206
|
|
2470 0.081953148 -2213.3165 -2213.3165 -3387.0417 3387.0417
|
|
2480 0.14023694 -2213.324 -2213.324 -3379.141 3379.141
|
|
2490 0.059226915 -2213.3321 -2213.3321 -3383.1609 3383.1609
|
|
2500 0.024797462 -2213.3328 -2213.3328 -3383.6664 3383.6664
|
|
2510 0.0057689507 -2213.3345 -2213.3345 -3383.6455 3383.6455
|
|
2520 0.0027943544 -2213.3349 -2213.3349 -3383.6552 3383.6552
|
|
2530 0.018298919 -2213.3357 -2213.3357 -3383.4479 3383.4479
|
|
2540 0.0049613095 -2213.337 -2213.337 -3383.5463 3383.5463
|
|
2550 0.0011013914 -2213.337 -2213.337 -3383.5818 3383.5818
|
|
2560 0.0038269052 -2213.3372 -2213.3372 -3383.2925 3383.2925
|
|
2570 8.5334393e-05 -2213.3373 -2213.3373 -3383.2879 3383.2879
|
|
2580 1.5896643e-05 -2213.3373 -2213.3373 -3383.4424 3383.4424
|
|
2590 0.00018812523 -2213.3373 -2213.3373 -3383.369 3383.369
|
|
2600 0.0010159958 -2213.3373 -2213.3373 -3383.3259 3383.3259
|
|
2610 1.9002247e-05 -2213.3374 -2213.3374 -3383.359 3383.359
|
|
2612 4.3788214e-05 -2213.3374 -2213.3374 -3383.3794 3383.3794
|
|
Loop time of 0.161646 on 1 procs for 162 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31138736 -2213.33737611 -2213.33737671
|
|
Force two-norm initial, final = 0.421133 0.00648118
|
|
Force max component initial, final = 0.0387149 0.00049571
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 162 162
|
|
|
|
Pair time (%) = 0.14439 (89.3249)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00133681 (0.827001)
|
|
Outpt time (%) = 0.00108886 (0.673607)
|
|
Other time (%) = 0.0148301 (9.17444)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2612 0 -2213.3374 -2213.3374 -3383.3797 3383.3797
|
|
2613 2.7387774e-08 -2213.3374 -2213.3374 -3383.3797 3383.3797
|
|
Loop time of 0.00220108 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737671 -2213.33737671 -2213.33737671
|
|
Force two-norm initial, final = 0.00648118 0.00648118
|
|
Force max component initial, final = 0.00049571 0.00049571
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188112 (85.4636)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.671577)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000305176 (13.8648)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 0 -2213.3254 -2213.3254 -3382.3816 3382.3816
|
|
2510 0.0080409187 -2213.3259 -2213.3259 -3382.6255 3382.6255
|
|
2520 0.056163255 -2213.3289 -2213.3289 -3384.2621 3384.2621
|
|
2530 0.078740185 -2213.3328 -2213.3328 -3381.129 3381.129
|
|
2540 0.044006579 -2213.3358 -2213.3358 -3383.8954 3383.8954
|
|
2550 0.010693768 -2213.3362 -2213.3362 -3383.5384 3383.5384
|
|
2560 0.0058184453 -2213.3368 -2213.3368 -3383.4288 3383.4288
|
|
2570 0.00037581193 -2213.337 -2213.337 -3383.4169 3383.4169
|
|
2580 0.0030932155 -2213.3371 -2213.3371 -3383.5076 3383.5076
|
|
2590 0.00023431087 -2213.3373 -2213.3373 -3383.3482 3383.3482
|
|
2600 0.00011903232 -2213.3374 -2213.3374 -3383.386 3383.386
|
|
2610 0.00049033108 -2213.3374 -2213.3374 -3383.4099 3383.4099
|
|
2613 2.0889317e-05 -2213.3374 -2213.3374 -3383.4118 3383.4118
|
|
Loop time of 0.112168 on 1 procs for 113 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32539595 -2213.33737463 -2213.33737515
|
|
Force two-norm initial, final = 0.322769 0.0064337
|
|
Force max component initial, final = 0.0460983 0.000547067
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 113 113
|
|
|
|
Pair time (%) = 0.0998275 (88.9982)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000920057 (0.820249)
|
|
Outpt time (%) = 0.000734806 (0.655094)
|
|
Other time (%) = 0.0106857 (9.52649)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2613 0 -2213.3374 -2213.3374 -3383.412 3383.412
|
|
2614 2.6987999e-08 -2213.3374 -2213.3374 -3383.412 3383.412
|
|
Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737515 -2213.33737515 -2213.33737515
|
|
Force two-norm initial, final = 0.0064337 0.0064337
|
|
Force max component initial, final = 0.000547067 0.000547067
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185227 (87.4493)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.742909)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000250101 (11.8077)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.3069 -2213.3069 -3386.2021 3386.2021
|
|
2560 0.0097273875 -2213.3074 -2213.3074 -3386.2054 3386.2054
|
|
2570 0.071362213 -2213.3113 -2213.3113 -3386.0836 3386.0836
|
|
2580 0.15578709 -2213.3201 -2213.3201 -3383.8496 3383.8496
|
|
2590 0.066694098 -2213.3306 -2213.3306 -3382.9525 3382.9525
|
|
2600 0.033824544 -2213.3321 -2213.3321 -3383.7134 3383.7134
|
|
2610 0.0024164234 -2213.3355 -2213.3355 -3384.3327 3384.3327
|
|
2620 0.0049394094 -2213.3366 -2213.3366 -3383.4753 3383.4753
|
|
2630 0.00079077426 -2213.3367 -2213.3367 -3383.665 3383.665
|
|
2640 0.0035651792 -2213.3369 -2213.3369 -3383.4246 3383.4246
|
|
2650 0.0013018622 -2213.3372 -2213.3372 -3383.3198 3383.3198
|
|
2660 0.00029799816 -2213.3372 -2213.3372 -3383.4162 3383.4162
|
|
2670 0.0010259437 -2213.3373 -2213.3373 -3383.4564 3383.4564
|
|
2680 1.2180608e-05 -2213.3373 -2213.3373 -3383.4266 3383.4266
|
|
2690 0.00015983225 -2213.3373 -2213.3373 -3383.3777 3383.3777
|
|
2700 1.2046214e-05 -2213.3374 -2213.3374 -3383.3908 3383.3908
|
|
2702 3.9564443e-05 -2213.3374 -2213.3374 -3383.3956 3383.3956
|
|
Loop time of 0.150417 on 1 procs for 152 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30686785 -2213.33736114 -2213.33736181
|
|
Force two-norm initial, final = 0.354406 0.00583972
|
|
Force max component initial, final = 0.0722103 0.000416236
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 152 152
|
|
|
|
Pair time (%) = 0.134596 (89.4818)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00127363 (0.846734)
|
|
Outpt time (%) = 0.0010016 (0.665879)
|
|
Other time (%) = 0.013546 (9.00562)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2702 0 -2213.3374 -2213.3374 -3383.3959 3383.3959
|
|
2703 2.2234748e-08 -2213.3374 -2213.3374 -3383.3959 3383.3959
|
|
Loop time of 0.002105 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736181 -2213.33736181 -2213.33736181
|
|
Force two-norm initial, final = 0.00583972 0.00583972
|
|
Force max component initial, final = 0.000416236 0.000416236
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (87.9375)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.815494)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00023675 (11.247)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.3201 -2213.3201 -3380.6613 3380.6613
|
|
2610 0.015072852 -2213.321 -2213.321 -3381.2867 3381.2867
|
|
2620 0.091672351 -2213.3259 -2213.3259 -3385.5434 3385.5434
|
|
2630 0.09906693 -2213.3303 -2213.3303 -3378.2827 3378.2827
|
|
2640 0.00020661816 -2213.3339 -2213.3339 -3381.8751 3381.8751
|
|
2650 0.011246228 -2213.3346 -2213.3346 -3384.2875 3384.2875
|
|
2660 0.0022145471 -2213.3355 -2213.3355 -3383.1855 3383.1855
|
|
2670 0.011875188 -2213.3361 -2213.3361 -3383.1323 3383.1323
|
|
2680 1.3895116e-05 -2213.3367 -2213.3367 -3383.4389 3383.4389
|
|
2690 0.0012620338 -2213.3368 -2213.3368 -3383.4206 3383.4206
|
|
2700 0.0064606637 -2213.3372 -2213.3372 -3383.3373 3383.3373
|
|
2710 5.4232876e-05 -2213.3373 -2213.3373 -3383.4019 3383.4019
|
|
2720 0.00039567207 -2213.3373 -2213.3373 -3383.4073 3383.4073
|
|
2728 6.2409572e-05 -2213.3374 -2213.3374 -3383.4018 3383.4018
|
|
Loop time of 0.127284 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32012973 -2213.33736163 -2213.3373625
|
|
Force two-norm initial, final = 0.444047 0.00568363
|
|
Force max component initial, final = 0.075512 0.000364974
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.113297 (89.0115)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00106573 (0.837287)
|
|
Outpt time (%) = 0.000792742 (0.622814)
|
|
Other time (%) = 0.0121281 (9.5284)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2728 0 -2213.3374 -2213.3374 -3383.4022 3383.4022
|
|
2729 2.1062009e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022
|
|
Loop time of 0.00212002 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373625 -2213.3373625 -2213.3373625
|
|
Force two-norm initial, final = 0.00568363 0.00568363
|
|
Force max component initial, final = 0.000364974 0.000364974
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (87.3594)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.753486)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000252008 (11.8871)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 0 -2213.2701 -2213.2701 -3383.592 3383.592
|
|
2510 0.02038842 -2213.2713 -2213.2713 -3384.4778 3384.4778
|
|
2520 0.12787601 -2213.278 -2213.278 -3390.4847 3390.4847
|
|
2530 0.37276031 -2213.2982 -2213.2982 -3381.4506 3381.4506
|
|
2540 0.13656009 -2213.3275 -2213.3275 -3383.3667 3383.3667
|
|
2550 0.00011934292 -2213.3287 -2213.3287 -3383.6225 3383.6225
|
|
2560 0.018289732 -2213.3294 -2213.3294 -3383.9235 3383.9235
|
|
2570 0.10652052 -2213.3331 -2213.3331 -3382.1599 3382.1599
|
|
2580 3.5946812e-05 -2213.336 -2213.336 -3383.1656 3383.1656
|
|
2590 0.004784334 -2213.3363 -2213.3363 -3383.2481 3383.2481
|
|
2600 0.00020909653 -2213.3371 -2213.3371 -3383.5401 3383.5401
|
|
2610 0.00031569118 -2213.3372 -2213.3372 -3383.4389 3383.4389
|
|
2620 0.0018462591 -2213.3373 -2213.3373 -3383.3656 3383.3656
|
|
2630 5.8091847e-06 -2213.3373 -2213.3373 -3383.405 3383.405
|
|
2640 0.00020601683 -2213.3373 -2213.3373 -3383.3884 3383.3884
|
|
2643 0.00036386144 -2213.3373 -2213.3373 -3383.3965 3383.3965
|
|
Loop time of 0.141368 on 1 procs for 143 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27005608 -2213.33733829 -2213.33734215
|
|
Force two-norm initial, final = 0.516432 0.0089224
|
|
Force max component initial, final = 0.0654487 0.000737682
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 143 143
|
|
|
|
Pair time (%) = 0.126112 (89.2084)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00116992 (0.827571)
|
|
Outpt time (%) = 0.000937462 (0.663136)
|
|
Other time (%) = 0.0131485 (9.30094)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2643 0 -2213.3373 -2213.3373 -3383.399 3383.399
|
|
2644 5.1905402e-08 -2213.3373 -2213.3373 -3383.399 3383.399
|
|
Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734215 -2213.33734215 -2213.33734215
|
|
Force two-norm initial, final = 0.0089224 0.0089224
|
|
Force max component initial, final = 0.000737682 0.000737682
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (87.6892)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.768014)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000243664 (11.5428)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2772 -2213.2772 -3385.0665 3385.0665
|
|
2560 0.012505073 -2213.2779 -2213.2779 -3385.8731 3385.8731
|
|
2570 0.047073085 -2213.281 -2213.281 -3391.3455 3391.3455
|
|
2580 0.27048496 -2213.2937 -2213.2937 -3382.0993 3382.0993
|
|
2590 0.057443593 -2213.3263 -2213.3263 -3384.1613 3384.1613
|
|
2600 8.9541594e-05 -2213.3276 -2213.3276 -3383.3851 3383.3851
|
|
2610 0.012060539 -2213.3283 -2213.3283 -3383.9625 3383.9625
|
|
2620 0.072945843 -2213.3325 -2213.3325 -3382.7943 3382.7943
|
|
2630 2.3096057e-05 -2213.3365 -2213.3365 -3383.5693 3383.5693
|
|
2640 0.0025232363 -2213.3366 -2213.3366 -3383.5259 3383.5259
|
|
2650 0.010777014 -2213.3373 -2213.3373 -3383.2434 3383.2434
|
|
2660 0.0018682228 -2213.3373 -2213.3373 -3383.3558 3383.3558
|
|
2666 9.7869436e-06 -2213.3373 -2213.3373 -3383.366 3383.366
|
|
Loop time of 0.115468 on 1 procs for 116 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27716603 -2213.33734653 -2213.33734673
|
|
Force two-norm initial, final = 0.408845 0.00924446
|
|
Force max component initial, final = 0.0489707 0.000927521
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 116 116
|
|
|
|
Pair time (%) = 0.102834 (89.0588)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000957251 (0.829018)
|
|
Outpt time (%) = 0.000741243 (0.641947)
|
|
Other time (%) = 0.0109351 (9.47021)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2666 0 -2213.3373 -2213.3373 -3383.3661 3383.3661
|
|
2667 5.9360719e-08 -2213.3373 -2213.3373 -3383.3661 3383.3661
|
|
Loop time of 0.00212598 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734673 -2213.33734673 -2213.33734673
|
|
Force two-norm initial, final = 0.00954169 0.00954169
|
|
Force max component initial, final = 0.000841911 0.000841911
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185823 (87.4061)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.740159)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000252008 (11.8538)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2775 -2213.2775 -3385.1912 3385.1912
|
|
2610 0.014520401 -2213.2783 -2213.2783 -3385.955 3385.955
|
|
2620 0.052237405 -2213.2817 -2213.2817 -3391.1052 3391.1052
|
|
2630 0.26861925 -2213.2944 -2213.2944 -3382.3152 3382.3152
|
|
2640 0.054814095 -2213.3263 -2213.3263 -3383.7034 3383.7034
|
|
2650 0.025492199 -2213.3278 -2213.3278 -3383.7105 3383.7105
|
|
2660 0.11530092 -2213.3348 -2213.3348 -3382.2734 3382.2734
|
|
2670 0.011667709 -2213.3366 -2213.3366 -3383.165 3383.165
|
|
2680 0.00029433164 -2213.3369 -2213.3369 -3383.496 3383.496
|
|
2690 0.0026229341 -2213.337 -2213.337 -3383.5158 3383.5158
|
|
2700 0.00018423721 -2213.3373 -2213.3373 -3383.314 3383.314
|
|
2709 0.00029776794 -2213.3374 -2213.3374 -3383.3414 3383.3414
|
|
Loop time of 0.109117 on 1 procs for 109 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2774697 -2213.33735143 -2213.33735364
|
|
Force two-norm initial, final = 0.440986 0.00882786
|
|
Force max component initial, final = 0.0471765 0.00143113
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 109 109
|
|
|
|
Pair time (%) = 0.0972703 (89.1431)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000920057 (0.843184)
|
|
Outpt time (%) = 0.000689745 (0.632115)
|
|
Other time (%) = 0.010237 (9.38165)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2709 0 -2213.3374 -2213.3374 -3383.3435 3383.3435
|
|
2710 5.8062864e-08 -2213.3374 -2213.3374 -3383.3435 3383.3435
|
|
Loop time of 0.00225401 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735364 -2213.33735364 -2213.33735364
|
|
Force two-norm initial, final = 0.0094368 0.0094368
|
|
Force max component initial, final = 0.00112659 0.00112659
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198698 (88.1532)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.751005)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000250101 (11.0958)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2849 -2213.2849 -3387.6879 3387.6879
|
|
2560 0.013359465 -2213.2857 -2213.2857 -3387.7302 3387.7302
|
|
2570 0.092378209 -2213.2908 -2213.2908 -3387.8654 3387.8654
|
|
2580 0.19205631 -2213.3023 -2213.3023 -3386.0867 3386.0867
|
|
2590 0.173309 -2213.3225 -2213.3225 -3381.4387 3381.4387
|
|
2600 0.060931481 -2213.3263 -2213.3263 -3382.6512 3382.6512
|
|
2610 0.011784992 -2213.3318 -2213.3318 -3383.9489 3383.9489
|
|
2620 0.00048908426 -2213.3341 -2213.3341 -3383.9764 3383.9764
|
|
2630 0.00093469352 -2213.3347 -2213.3347 -3383.2537 3383.2537
|
|
2640 0.0094736239 -2213.3352 -2213.3352 -3383.6769 3383.6769
|
|
2650 0.00068182604 -2213.3366 -2213.3366 -3383.682 3383.682
|
|
2660 0.000548719 -2213.3367 -2213.3367 -3383.4471 3383.4471
|
|
2670 0.0049203748 -2213.337 -2213.337 -3383.3405 3383.3405
|
|
2680 0.0023302514 -2213.3373 -2213.3373 -3383.347 3383.347
|
|
2687 0.00063131131 -2213.3374 -2213.3374 -3383.406 3383.406
|
|
Loop time of 0.135641 on 1 procs for 137 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2849412 -2213.33734802 -2213.3373513
|
|
Force two-norm initial, final = 0.416033 0.00690679
|
|
Force max component initial, final = 0.0620216 0.000565708
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 137 137
|
|
|
|
Pair time (%) = 0.120893 (89.1269)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00113225 (0.83474)
|
|
Outpt time (%) = 0.000872374 (0.643148)
|
|
Other time (%) = 0.0127437 (9.39517)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2687 0 -2213.3374 -2213.3374 -3383.4103 3383.4103
|
|
2688 3.7285989e-08 -2213.3374 -2213.3374 -3383.4103 3383.4103
|
|
Loop time of 0.00211406 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373513 -2213.3373513 -2213.3373513
|
|
Force two-norm initial, final = 0.0075622 0.0075622
|
|
Force max component initial, final = 0.000532548 0.000532548
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185394 (87.696)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.766888)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000243902 (11.5372)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2798 -2213.2798 -3385.8668 3385.8668
|
|
2610 0.015260959 -2213.2807 -2213.2807 -3386.0518 3386.0518
|
|
2620 0.10709369 -2213.2865 -2213.2865 -3387.4671 3387.4671
|
|
2630 0.26301728 -2213.3006 -2213.3006 -3385.6728 3385.6728
|
|
2640 0.16557406 -2213.3287 -2213.3287 -3382.0461 3382.0461
|
|
2650 0.00018194523 -2213.3299 -2213.3299 -3383.5457 3383.5457
|
|
2660 0.018276724 -2213.3308 -2213.3308 -3384.3018 3384.3018
|
|
2670 0.070075393 -2213.3345 -2213.3345 -3382.829 3382.829
|
|
2680 0.00070513157 -2213.3358 -2213.3358 -3383.2533 3383.2533
|
|
2690 0.0059148731 -2213.3362 -2213.3362 -3383.7873 3383.7873
|
|
2700 0.0017041906 -2213.3365 -2213.3365 -3383.5682 3383.5682
|
|
2710 0.009646999 -2213.337 -2213.337 -3383.2742 3383.2742
|
|
2720 0.00010038225 -2213.3371 -2213.3371 -3383.3881 3383.3881
|
|
2730 0.0010545284 -2213.3372 -2213.3372 -3383.4451 3383.4451
|
|
2740 0.00015271631 -2213.3373 -2213.3373 -3383.4139 3383.4139
|
|
2750 9.5814116e-05 -2213.3373 -2213.3373 -3383.4099 3383.4099
|
|
2755 0.00027386592 -2213.3373 -2213.3373 -3383.409 3383.409
|
|
Loop time of 0.154319 on 1 procs for 155 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27981597 -2213.33731748 -2213.33732103
|
|
Force two-norm initial, final = 0.444171 0.00944786
|
|
Force max component initial, final = 0.0705218 0.000710178
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 155 155
|
|
|
|
Pair time (%) = 0.137495 (89.0978)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00127578 (0.826714)
|
|
Outpt time (%) = 0.000996351 (0.645644)
|
|
Other time (%) = 0.0145521 (9.42989)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2755 0 -2213.3373 -2213.3373 -3383.4109 3383.4109
|
|
2756 6.4270328e-08 -2213.3373 -2213.3373 -3383.4109 3383.4109
|
|
Loop time of 0.00212216 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732103 -2213.33732103 -2213.33732103
|
|
Force two-norm initial, final = 0.00992844 0.00992844
|
|
Force max component initial, final = 0.00076555 0.00076555
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018549 (87.4059)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.752724)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000251293 (11.8414)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.2637 -2213.2637 -3388.6008 3388.6008
|
|
2660 0.02049497 -2213.2649 -2213.2649 -3388.4763 3388.4763
|
|
2670 0.16733842 -2213.2739 -2213.2739 -3387.4998 3387.4998
|
|
2680 0.44681175 -2213.2977 -2213.2977 -3386.6092 3386.6092
|
|
2690 0.087478983 -2213.3293 -2213.3293 -3382.0427 3382.0427
|
|
2700 0.034564823 -2213.3305 -2213.3305 -3382.7094 3382.7094
|
|
2710 0.0092188786 -2213.3322 -2213.3322 -3383.911 3383.911
|
|
2720 0.046493406 -2213.334 -2213.334 -3383.4016 3383.4016
|
|
2730 0.0006258936 -2213.3346 -2213.3346 -3382.9745 3382.9745
|
|
2740 0.0077929486 -2213.335 -2213.335 -3383.5181 3383.5181
|
|
2750 0.00025480116 -2213.3364 -2213.3364 -3383.7101 3383.7101
|
|
2760 0.00045699364 -2213.3365 -2213.3365 -3383.3739 3383.3739
|
|
2770 0.0042751329 -2213.3368 -2213.3368 -3383.3391 3383.3391
|
|
2780 0.0019544666 -2213.3373 -2213.3373 -3383.2179 3383.2179
|
|
2788 0.00099341827 -2213.3373 -2213.3373 -3383.4277 3383.4277
|
|
Loop time of 0.136842 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26367782 -2213.33733676 -2213.3373418
|
|
Force two-norm initial, final = 0.511854 0.00922539
|
|
Force max component initial, final = 0.0724105 0.000726471
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.122147 (89.261)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0011375 (0.831247)
|
|
Outpt time (%) = 0.000866175 (0.632974)
|
|
Other time (%) = 0.0126917 (9.27474)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2788 0 -2213.3373 -2213.3373 -3383.4345 3383.4345
|
|
2789 5.549048e-08 -2213.3373 -2213.3373 -3383.4345 3383.4345
|
|
Loop time of 0.00211191 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373418 -2213.3373418 -2213.3373418
|
|
Force two-norm initial, final = 0.00922539 0.00922539
|
|
Force max component initial, final = 0.000726471 0.000726471
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (87.6496)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.812825)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000243664 (11.5376)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.3177 -2213.3177 -3386.0007 3386.0007
|
|
2610 0.010861643 -2213.3184 -2213.3184 -3385.9739 3385.9739
|
|
2620 0.071079545 -2213.3222 -2213.3222 -3385.4352 3385.4352
|
|
2630 0.14436819 -2213.3292 -2213.3292 -3382.6801 3382.6801
|
|
2640 0.026209174 -2213.3332 -2213.3332 -3382.9823 3382.9823
|
|
2650 0.010385035 -2213.3338 -2213.3338 -3384.0188 3384.0188
|
|
2660 0.04320305 -2213.3359 -2213.3359 -3382.9519 3382.9519
|
|
2670 0.001137608 -2213.3363 -2213.3363 -3383.3425 3383.3425
|
|
2680 0.00022212015 -2213.3364 -2213.3364 -3383.5703 3383.5703
|
|
2690 0.0022511364 -2213.3366 -2213.3366 -3383.43 3383.43
|
|
2700 0.0095686964 -2213.3371 -2213.3371 -3383.2172 3383.2172
|
|
2710 0.0002252457 -2213.3373 -2213.3373 -3383.3875 3383.3875
|
|
2720 3.3267174e-05 -2213.3373 -2213.3373 -3383.402 3383.402
|
|
2730 0.00029799373 -2213.3373 -2213.3373 -3383.3953 3383.3953
|
|
Loop time of 0.130639 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3177199 -2213.33732547 -2213.33732895
|
|
Force two-norm initial, final = 0.375719 0.00885734
|
|
Force max component initial, final = 0.0342533 0.000773689
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.116502 (89.1789)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00109959 (0.8417)
|
|
Outpt time (%) = 0.000802994 (0.614667)
|
|
Other time (%) = 0.012234 (9.36473)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2730 0 -2213.3373 -2213.3373 -3383.3973 3383.3973
|
|
2731 5.115118e-08 -2213.3373 -2213.3373 -3383.3973 3383.3973
|
|
Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732895 -2213.33732895 -2213.33732895
|
|
Force two-norm initial, final = 0.00885734 0.00885734
|
|
Force max component initial, final = 0.000773689 0.000773689
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188303 (87.9902)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.779857)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000240326 (11.2299)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.3077 -2213.3077 -3387.5487 3387.5487
|
|
2660 0.0087759369 -2213.3082 -2213.3082 -3387.4011 3387.4011
|
|
2670 0.064221453 -2213.3118 -2213.3118 -3386.1475 3386.1475
|
|
2680 0.19670666 -2213.3225 -2213.3225 -3384.2595 3384.2595
|
|
2690 0.070583512 -2213.3318 -2213.3318 -3382.4725 3382.4725
|
|
2700 0.00010871007 -2213.3329 -2213.3329 -3383.8538 3383.8538
|
|
2710 0.012591071 -2213.3334 -2213.3334 -3383.2923 3383.2923
|
|
2720 0.061939538 -2213.3358 -2213.3358 -3383.342 3383.342
|
|
2730 0.00015969846 -2213.3367 -2213.3367 -3383.5474 3383.5474
|
|
2740 0.0027317599 -2213.3369 -2213.3369 -3383.3691 3383.3691
|
|
2750 0.0067589297 -2213.3372 -2213.3372 -3383.244 3383.244
|
|
2760 0.00052156744 -2213.3372 -2213.3372 -3383.391 3383.391
|
|
2770 0.00018808926 -2213.3373 -2213.3373 -3383.4285 3383.4285
|
|
2780 0.0011959567 -2213.3373 -2213.3373 -3383.3897 3383.3897
|
|
2789 6.7544088e-05 -2213.3374 -2213.3374 -3383.3769 3383.3769
|
|
Loop time of 0.139724 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30772745 -2213.33736705 -2213.33736816
|
|
Force two-norm initial, final = 0.336764 0.00826101
|
|
Force max component initial, final = 0.0474719 0.000693722
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.124283 (88.9491)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00116706 (0.83526)
|
|
Outpt time (%) = 0.000936031 (0.669914)
|
|
Other time (%) = 0.0133376 (9.54568)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2789 0 -2213.3374 -2213.3374 -3383.3774 3383.3774
|
|
2790 4.4495394e-08 -2213.3374 -2213.3374 -3383.3774 3383.3774
|
|
Loop time of 0.00236702 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736816 -2213.33736816 -2213.33736816
|
|
Force two-norm initial, final = 0.00826101 0.00826101
|
|
Force max component initial, final = 0.000693722 0.000693722
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00205302 (86.7345)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.715149)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00029707 (12.5504)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3206 -2213.3206 -3386.1459 3386.1459
|
|
2710 0.0076675566 -2213.321 -2213.321 -3386.0078 3386.0078
|
|
2720 0.058570814 -2213.3242 -2213.3242 -3384.7801 3384.7801
|
|
2730 0.15469911 -2213.332 -2213.332 -3382.6995 3382.6995
|
|
2740 0.018323858 -2213.3344 -2213.3344 -3383.7144 3383.7144
|
|
2750 0.0020779771 -2213.3356 -2213.3356 -3384.7073 3384.7073
|
|
2760 0.0052108944 -2213.3366 -2213.3366 -3383.2462 3383.2462
|
|
2770 0.00069614794 -2213.3367 -2213.3367 -3383.6152 3383.6152
|
|
2780 0.0041654629 -2213.3369 -2213.3369 -3383.4372 3383.4372
|
|
2790 0.00060913104 -2213.3372 -2213.3372 -3384.2025 3384.2025
|
|
2800 0.0010246991 -2213.3373 -2213.3373 -3383.4843 3383.4843
|
|
2810 0.00013595707 -2213.3373 -2213.3373 -3383.4038 3383.4038
|
|
2820 0.00045392152 -2213.3374 -2213.3374 -3383.4715 3383.4715
|
|
2822 0.00056112883 -2213.3374 -2213.3374 -3383.4328 3383.4328
|
|
Loop time of 0.124903 on 1 procs for 122 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32058956 -2213.3373661 -2213.33737073
|
|
Force two-norm initial, final = 0.314004 0.00586181
|
|
Force max component initial, final = 0.0414024 0.000448675
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 122 122
|
|
|
|
Pair time (%) = 0.10973 (87.8524)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00102115 (0.817552)
|
|
Outpt time (%) = 0.000826359 (0.661601)
|
|
Other time (%) = 0.0133252 (10.6685)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2822 0 -2213.3374 -2213.3374 -3383.4367 3383.4367
|
|
2823 2.2403307e-08 -2213.3374 -2213.3374 -3383.4367 3383.4367
|
|
Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737073 -2213.33737073 -2213.33737073
|
|
Force two-norm initial, final = 0.00586181 0.00586181
|
|
Force max component initial, final = 0.000448675 0.000448675
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018878 (85.5353)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.821)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000301123 (13.6437)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.308 -2213.308 -3385.8675 3385.8675
|
|
2660 0.0078143701 -2213.3085 -2213.3085 -3385.9073 3385.9073
|
|
2670 0.049866565 -2213.3112 -2213.3112 -3385.9843 3385.9843
|
|
2680 0.089723733 -2213.3166 -2213.3166 -3384.158 3384.158
|
|
2690 0.067518007 -2213.3289 -2213.3289 -3384.2172 3384.2172
|
|
2700 0.032135468 -2213.3305 -2213.3305 -3383.6583 3383.6583
|
|
2710 0.0015041451 -2213.3351 -2213.3351 -3382.9912 3382.9912
|
|
2720 0.0040220623 -2213.3358 -2213.3358 -3383.4133 3383.4133
|
|
2730 0.0010239151 -2213.336 -2213.336 -3383.2972 3383.2972
|
|
2740 0.0081004321 -2213.3364 -2213.3364 -3383.2741 3383.2741
|
|
2750 0.01918673 -2213.337 -2213.337 -3383.0779 3383.0779
|
|
2760 0.0013535026 -2213.3373 -2213.3373 -3383.3776 3383.3776
|
|
2770 0.00017498034 -2213.3373 -2213.3373 -3383.3738 3383.3738
|
|
2780 0.00095747081 -2213.3373 -2213.3373 -3383.3644 3383.3644
|
|
2783 0.0011981269 -2213.3374 -2213.3374 -3383.3678 3383.3678
|
|
Loop time of 0.133418 on 1 procs for 133 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30802726 -2213.33734134 -2213.33735129
|
|
Force two-norm initial, final = 0.318716 0.00911827
|
|
Force max component initial, final = 0.033195 0.000788462
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 133 133
|
|
|
|
Pair time (%) = 0.118213 (88.6032)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00110245 (0.82631)
|
|
Outpt time (%) = 0.000874281 (0.655294)
|
|
Other time (%) = 0.0132287 (9.91519)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2783 0 -2213.3374 -2213.3374 -3383.3761 3383.3761
|
|
2784 5.4209251e-08 -2213.3374 -2213.3374 -3383.3761 3383.3761
|
|
Loop time of 0.00211287 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735129 -2213.33735129 -2213.33735129
|
|
Force two-norm initial, final = 0.00911827 0.00911827
|
|
Force max component initial, final = 0.000788462 0.000788462
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186181 (88.1178)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.801174)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000234127 (11.081)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3147 -2213.3147 -3386.8998 3386.8998
|
|
2710 0.024452019 -2213.3161 -2213.3161 -3386.4698 3386.4698
|
|
2720 0.11141346 -2213.3219 -2213.3219 -3383.1943 3383.1943
|
|
2730 0.096977009 -2213.3253 -2213.3253 -3386.5815 3386.5815
|
|
2740 0.0003437836 -2213.33 -2213.33 -3385.5487 3385.5487
|
|
2750 0.021908136 -2213.3313 -2213.3313 -3383.6615 3383.6615
|
|
2760 0.079026385 -2213.3351 -2213.3351 -3382.8129 3382.8129
|
|
2770 0.0030209191 -2213.3356 -2213.3356 -3383.9145 3383.9145
|
|
2780 0.0004952338 -2213.3359 -2213.3359 -3383.3029 3383.3029
|
|
2790 0.0040560713 -2213.3361 -2213.3361 -3383.6215 3383.6215
|
|
2800 0.014371857 -2213.3369 -2213.3369 -3383.7499 3383.7499
|
|
2810 0.00027736302 -2213.3373 -2213.3373 -3383.4798 3383.4798
|
|
2820 4.3813937e-05 -2213.3373 -2213.3373 -3383.3939 3383.3939
|
|
2830 0.00042603293 -2213.3373 -2213.3373 -3383.412 3383.412
|
|
2840 0.0012993364 -2213.3374 -2213.3374 -3383.2912 3383.2912
|
|
2850 6.4717379e-05 -2213.3374 -2213.3374 -3383.3914 3383.3914
|
|
Loop time of 0.148471 on 1 procs for 150 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31466642 -2213.33738176 -2213.33738219
|
|
Force two-norm initial, final = 0.570037 0.0035375
|
|
Force max component initial, final = 0.0583265 0.000290744
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 150 150
|
|
|
|
Pair time (%) = 0.132918 (89.5246)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00122547 (0.825394)
|
|
Outpt time (%) = 0.00093174 (0.627556)
|
|
Other time (%) = 0.0133958 (9.02249)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3374 -2213.3374 -3383.3919 3383.3919
|
|
2851 8.1591086e-09 -2213.3374 -2213.3374 -3383.3919 3383.3919
|
|
Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738219 -2213.33738219 -2213.33738219
|
|
Force two-norm initial, final = 0.0035375 0.0035375
|
|
Force max component initial, final = 0.000290744 0.000290744
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (87.6667)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.802623)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000243187 (11.5306)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.3215 -2213.3215 -3386.912 3386.912
|
|
2760 0.0090448713 -2213.322 -2213.322 -3386.7703 3386.7703
|
|
2770 0.063241544 -2213.3254 -2213.3254 -3385.505 3385.505
|
|
2780 0.12305227 -2213.3316 -2213.3316 -3384.1906 3384.1906
|
|
2790 0.026617838 -2213.3343 -2213.3343 -3383.8892 3383.8892
|
|
2800 0.017154265 -2213.3357 -2213.3357 -3383.1863 3383.1863
|
|
2810 0.0046824274 -2213.336 -2213.336 -3383.5683 3383.5683
|
|
2820 0.010046144 -2213.3364 -2213.3364 -3383.4436 3383.4436
|
|
2830 4.262037e-05 -2213.3369 -2213.3369 -3383.3182 3383.3182
|
|
2840 1.4613193e-05 -2213.337 -2213.337 -3383.4755 3383.4755
|
|
2850 0.00046703646 -2213.337 -2213.337 -3383.419 3383.419
|
|
2860 0.002751147 -2213.3372 -2213.3372 -3383.4158 3383.4158
|
|
2870 6.4699486e-06 -2213.3373 -2213.3373 -3383.3467 3383.3467
|
|
2880 6.002979e-06 -2213.3374 -2213.3374 -3383.4178 3383.4178
|
|
2890 6.4304935e-05 -2213.3374 -2213.3374 -3383.3818 3383.3818
|
|
2899 0.00031714063 -2213.3374 -2213.3374 -3383.3919 3383.3919
|
|
Loop time of 0.153258 on 1 procs for 149 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32149442 -2213.33737097 -2213.3373743
|
|
Force two-norm initial, final = 0.342125 0.0043631
|
|
Force max component initial, final = 0.0320872 0.000308689
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 149 149
|
|
|
|
Pair time (%) = 0.134584 (87.8155)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00125337 (0.817816)
|
|
Outpt time (%) = 0.000946283 (0.617445)
|
|
Other time (%) = 0.016474 (10.7492)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2899 0 -2213.3374 -2213.3374 -3383.3941 3383.3941
|
|
2900 1.2411912e-08 -2213.3374 -2213.3374 -3383.3941 3383.3941
|
|
Loop time of 0.00244904 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373743 -2213.3373743 -2213.3373743
|
|
Force two-norm initial, final = 0.0043631 0.0043631
|
|
Force max component initial, final = 0.000308689 0.000308689
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00205278 (83.8201)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.90735e-05 (0.778816)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000377178 (15.4011)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3063 -2213.3063 -3380.2867 3380.2867
|
|
2710 0.0088368486 -2213.3068 -2213.3068 -3381.2178 3381.2178
|
|
2720 0.042316096 -2213.3092 -2213.3092 -3387.6598 3387.6598
|
|
2730 0.10593669 -2213.3153 -2213.3153 -3380.3197 3380.3197
|
|
2740 0.08595924 -2213.3295 -2213.3295 -3382.7267 3382.7267
|
|
2750 0.00010452095 -2213.3305 -2213.3305 -3384.6909 3384.6909
|
|
2760 0.012487739 -2213.3311 -2213.3311 -3383.8487 3383.8487
|
|
2770 0.071352648 -2213.3339 -2213.3339 -3383.7646 3383.7646
|
|
2780 4.6318341e-05 -2213.3366 -2213.3366 -3383.5745 3383.5745
|
|
2790 0.0035228241 -2213.3369 -2213.3369 -3383.0652 3383.0652
|
|
2800 0.00044170895 -2213.3372 -2213.3372 -3383.3169 3383.3169
|
|
2810 0.00029901973 -2213.3372 -2213.3372 -3383.3928 3383.3928
|
|
2820 0.0010835431 -2213.3373 -2213.3373 -3383.4303 3383.4303
|
|
2828 0.00069661529 -2213.3374 -2213.3374 -3383.3885 3383.3885
|
|
Loop time of 0.128532 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30631381 -2213.33734385 -2213.33735078
|
|
Force two-norm initial, final = 0.342471 0.00854267
|
|
Force max component initial, final = 0.040372 0.000930986
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.115014 (89.4829)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00105429 (0.820253)
|
|
Outpt time (%) = 0.000802994 (0.624743)
|
|
Other time (%) = 0.0116606 (9.07212)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2828 0 -2213.3374 -2213.3374 -3383.3932 3383.3932
|
|
2829 4.7581263e-08 -2213.3374 -2213.3374 -3383.3932 3383.3932
|
|
Loop time of 0.00213695 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735078 -2213.33735078 -2213.33735078
|
|
Force two-norm initial, final = 0.00854267 0.00854267
|
|
Force max component initial, final = 0.000930986 0.000930986
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188327 (88.129)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.792145)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00023675 (11.0789)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.3188 -2213.3188 -3381.3338 3381.3338
|
|
2760 0.015385745 -2213.3197 -2213.3197 -3381.7178 3381.7178
|
|
2770 0.083036557 -2213.3242 -2213.3242 -3384.4224 3384.4224
|
|
2780 0.10489992 -2213.3291 -2213.3291 -3380.9523 3380.9523
|
|
2790 0.27528422 -2213.3355 -2213.3355 -3380.1805 3380.1805
|
|
2800 0.00026854858 -2213.3364 -2213.3364 -3383.0859 3383.0859
|
|
2810 0.0062261766 -2213.3367 -2213.3367 -3383.5794 3383.5794
|
|
2820 0.0005331104 -2213.337 -2213.337 -3383.324 3383.324
|
|
2830 0.0033110731 -2213.3372 -2213.3372 -3383.488 3383.488
|
|
2840 0.0049509444 -2213.3373 -2213.3373 -3383.3461 3383.3461
|
|
2850 0.00016579283 -2213.3373 -2213.3373 -3383.4007 3383.4007
|
|
2860 0.00081320324 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2865 6.6286704e-05 -2213.3374 -2213.3374 -3383.3866 3383.3866
|
|
Loop time of 0.116173 on 1 procs for 115 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31881511 -2213.33737737 -2213.33737859
|
|
Force two-norm initial, final = 0.450375 0.00510291
|
|
Force max component initial, final = 0.0680517 0.00037245
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 115 115
|
|
|
|
Pair time (%) = 0.103016 (88.6743)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0010159 (0.874473)
|
|
Outpt time (%) = 0.000755072 (0.649954)
|
|
Other time (%) = 0.0113864 (9.80124)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2865 0 -2213.3374 -2213.3374 -3383.387 3383.387
|
|
2866 1.6977924e-08 -2213.3374 -2213.3374 -3383.387 3383.387
|
|
Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737859 -2213.33737859 -2213.33737859
|
|
Force two-norm initial, final = 0.00510291 0.00510291
|
|
Force max component initial, final = 0.00037245 0.00037245
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188613 (87.8122)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.843601)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000243664 (11.3442)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.3265 -2213.3265 -3383.9423 3383.9423
|
|
2810 0.0038666193 -2213.3267 -2213.3267 -3384.0119 3384.0119
|
|
2820 0.024411212 -2213.328 -2213.328 -3384.5149 3384.5149
|
|
2830 0.075038714 -2213.3321 -2213.3321 -3383.7026 3383.7026
|
|
2840 0.052432276 -2213.3357 -2213.3357 -3382.9584 3382.9584
|
|
2850 0.0081148909 -2213.3361 -2213.3361 -3382.9998 3382.9998
|
|
2860 0.003358883 -2213.3367 -2213.3367 -3383.314 3383.314
|
|
2870 0.00084996147 -2213.3368 -2213.3368 -3383.2727 3383.2727
|
|
2880 0.0046399998 -2213.337 -2213.337 -3383.2403 3383.2403
|
|
2890 0.0034611952 -2213.3372 -2213.3372 -3383.3453 3383.3453
|
|
2900 2.0611799e-06 -2213.3374 -2213.3374 -3383.4336 3383.4336
|
|
2910 0.00012121161 -2213.3374 -2213.3374 -3383.4439 3383.4439
|
|
2920 0.00017750087 -2213.3374 -2213.3374 -3383.3902 3383.3902
|
|
2926 1.8127606e-05 -2213.3374 -2213.3374 -3383.3982 3383.3982
|
|
Loop time of 0.127389 on 1 procs for 126 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32645331 -2213.33737542 -2213.33737575
|
|
Force two-norm initial, final = 0.225119 0.00429468
|
|
Force max component initial, final = 0.0338453 0.000300301
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 126 126
|
|
|
|
Pair time (%) = 0.113448 (89.056)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00104737 (0.822183)
|
|
Outpt time (%) = 0.000815868 (0.640453)
|
|
Other time (%) = 0.0120783 (9.4814)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2926 0 -2213.3374 -2213.3374 -3383.3984 3383.3984
|
|
2927 1.2025682e-08 -2213.3374 -2213.3374 -3383.3984 3383.3984
|
|
Loop time of 0.00223994 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737575 -2213.33737575 -2213.33737575
|
|
Force two-norm initial, final = 0.00429468 0.00429468
|
|
Force max component initial, final = 0.000300301 0.000300301
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001858 (82.9484)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.713145)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000365973 (16.3385)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.326 -2213.326 -3379.4056 3379.4056
|
|
2760 0.0095934733 -2213.3266 -2213.3266 -3380.19 3380.19
|
|
2770 0.053251595 -2213.3293 -2213.3293 -3385.6813 3385.6813
|
|
2780 0.049331578 -2213.3312 -2213.3312 -3379.133 3379.133
|
|
2790 0.084434843 -2213.3346 -2213.3346 -3381.7359 3381.7359
|
|
2800 0.015208355 -2213.3351 -2213.3351 -3385.3889 3385.3889
|
|
2810 0.0059378688 -2213.3353 -2213.3353 -3383.0995 3383.0995
|
|
2820 0.024743218 -2213.3362 -2213.3362 -3385.051 3385.051
|
|
2830 0.024407531 -2213.337 -2213.337 -3380.8679 3380.8679
|
|
2840 7.7941307e-05 -2213.3371 -2213.3371 -3383.8597 3383.8597
|
|
2850 0.00074973149 -2213.3372 -2213.3372 -3382.9564 3382.9564
|
|
2860 0.00016690459 -2213.3373 -2213.3373 -3383.5446 3383.5446
|
|
2870 5.8807538e-05 -2213.3373 -2213.3373 -3383.2482 3383.2482
|
|
2880 0.00045735026 -2213.3373 -2213.3373 -3383.4213 3383.4213
|
|
2890 0.001552845 -2213.3374 -2213.3374 -3383.207 3383.207
|
|
2893 0.0004260088 -2213.3374 -2213.3374 -3383.3665 3383.3665
|
|
Loop time of 0.142276 on 1 procs for 143 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32604606 -2213.33737834 -2213.33738515
|
|
Force two-norm initial, final = 0.354814 0.00639399
|
|
Force max component initial, final = 0.0524354 0.000469646
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 143 143
|
|
|
|
Pair time (%) = 0.126623 (88.9984)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0012033 (0.845749)
|
|
Outpt time (%) = 0.000965357 (0.67851)
|
|
Other time (%) = 0.013484 (9.47735)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2893 0 -2213.3374 -2213.3374 -3383.3695 3383.3695
|
|
2894 2.6655884e-08 -2213.3374 -2213.3374 -3383.3695 3383.3695
|
|
Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738515 -2213.33738515 -2213.33738515
|
|
Force two-norm initial, final = 0.00639399 0.00639399
|
|
Force max component initial, final = 0.000469646 0.000469646
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186396 (88.2991)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.813192)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000229836 (10.8877)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.3309 -2213.3309 -3376.282 3376.282
|
|
2810 0.0089516982 -2213.3314 -2213.3314 -3377.4404 3377.4404
|
|
2820 0.041024939 -2213.3336 -2213.3336 -3385.7179 3385.7179
|
|
2830 0.032153419 -2213.3345 -2213.3345 -3378.3523 3378.3523
|
|
2840 0.091810273 -2213.3365 -2213.3365 -3382.1353 3382.1353
|
|
2850 1.4808962e-05 -2213.3367 -2213.3367 -3383.7725 3383.7725
|
|
2860 0.0018440053 -2213.3368 -2213.3368 -3383.286 3383.286
|
|
2870 0.0078019055 -2213.3372 -2213.3372 -3383.7264 3383.7264
|
|
2880 4.3434582e-06 -2213.3374 -2213.3374 -3383.4058 3383.4058
|
|
2890 0.00021736547 -2213.3374 -2213.3374 -3383.4131 3383.4131
|
|
2900 0.00012475444 -2213.3374 -2213.3374 -3383.4328 3383.4328
|
|
2910 8.8797897e-05 -2213.3374 -2213.3374 -3383.4017 3383.4017
|
|
2920 1.7942239e-05 -2213.3374 -2213.3374 -3383.4066 3383.4066
|
|
2930 8.6275108e-05 -2213.3374 -2213.3374 -3383.3989 3383.3989
|
|
Loop time of 0.129512 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33085902 -2213.33738047 -2213.33738119
|
|
Force two-norm initial, final = 0.344359 0.00359395
|
|
Force max component initial, final = 0.0408438 0.000274262
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.115192 (88.9432)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00106525 (0.822515)
|
|
Outpt time (%) = 0.000802994 (0.620016)
|
|
Other time (%) = 0.0124516 (9.61429)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2930 0 -2213.3374 -2213.3374 -3383.3995 3383.3995
|
|
2931 8.4215758e-09 -2213.3374 -2213.3374 -3383.3995 3383.3995
|
|
Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738119 -2213.33738119 -2213.33738119
|
|
Force two-norm initial, final = 0.00359395 0.00359395
|
|
Force max component initial, final = 0.000274262 0.000274262
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (87.1421)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.763616)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000256777 (12.0943)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3314 -2213.3314 -3377.9364 3377.9364
|
|
2860 0.010802937 -2213.332 -2213.332 -3378.7594 3378.7594
|
|
2870 0.045407585 -2213.3344 -2213.3344 -3384.6346 3384.6346
|
|
2880 0.03875809 -2213.3355 -2213.3355 -3378.8442 3378.8442
|
|
2890 0.0001139941 -2213.3365 -2213.3365 -3381.8353 3381.8353
|
|
2900 0.004020829 -2213.3368 -2213.3368 -3384.1741 3384.1741
|
|
2910 0.014937485 -2213.3371 -2213.3371 -3382.9348 3382.9348
|
|
2920 0.0019843292 -2213.3372 -2213.3372 -3383.6304 3383.6304
|
|
2930 0.0020687131 -2213.3373 -2213.3373 -3383.3831 3383.3831
|
|
2940 0.00027661079 -2213.3373 -2213.3373 -3383.3994 3383.3994
|
|
2950 0.0012334216 -2213.3373 -2213.3373 -3383.4697 3383.4697
|
|
2960 1.8033501e-05 -2213.3374 -2213.3374 -3383.4041 3383.4041
|
|
2970 0.00012835711 -2213.3374 -2213.3374 -3383.3924 3383.3924
|
|
2980 1.0547633e-05 -2213.3374 -2213.3374 -3383.4316 3383.4316
|
|
2982 8.2766712e-05 -2213.3374 -2213.3374 -3383.4064 3383.4064
|
|
Loop time of 0.131933 on 1 procs for 132 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33141196 -2213.33738704 -2213.33738849
|
|
Force two-norm initial, final = 0.379298 0.00398278
|
|
Force max component initial, final = 0.0400555 0.000416268
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 132 132
|
|
|
|
Pair time (%) = 0.117345 (88.9426)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00106859 (0.809951)
|
|
Outpt time (%) = 0.000873089 (0.661767)
|
|
Other time (%) = 0.0126467 (9.58568)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2982 0 -2213.3374 -2213.3374 -3383.4069 3383.4069
|
|
2983 1.034242e-08 -2213.3374 -2213.3374 -3383.4069 3383.4069
|
|
Loop time of 0.00209188 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738849 -2213.33738849 -2213.33738849
|
|
Force two-norm initial, final = 0.00398278 0.00398278
|
|
Force max component initial, final = 0.000416268 0.000416268
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (88.5343)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.820606)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000222683 (10.6451)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.3216 -2213.3216 -3391.2557 3391.2557
|
|
2810 0.0073839053 -2213.3221 -2213.3221 -3390.4339 3390.4339
|
|
2820 0.041211714 -2213.3243 -2213.3243 -3383.9396 3383.9396
|
|
2830 0.052450927 -2213.3269 -2213.3269 -3388.152 3388.152
|
|
2840 0.06513199 -2213.333 -2213.333 -3383.6186 3383.6186
|
|
2850 0.018447578 -2213.3336 -2213.3336 -3381.2805 3381.2805
|
|
2860 0.00968057 -2213.3339 -2213.3339 -3383.6958 3383.6958
|
|
2870 0.044136215 -2213.3353 -2213.3353 -3381.0092 3381.0092
|
|
2880 0.00028551493 -2213.3362 -2213.3362 -3382.7953 3382.7953
|
|
2890 0.0041447895 -2213.3365 -2213.3365 -3383.9971 3383.9971
|
|
2900 0.0010637943 -2213.3368 -2213.3368 -3383.4121 3383.4121
|
|
2910 0.0045863965 -2213.3371 -2213.3371 -3383.0799 3383.0799
|
|
2920 5.0252347e-05 -2213.3372 -2213.3372 -3383.3606 3383.3606
|
|
2930 0.00053174471 -2213.3372 -2213.3372 -3383.4367 3383.4367
|
|
2940 0.00012492492 -2213.3373 -2213.3373 -3383.4255 3383.4255
|
|
2941 0.00018499419 -2213.3373 -2213.3373 -3383.4045 3383.4045
|
|
Loop time of 0.139281 on 1 procs for 141 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32163339 -2213.33733481 -2213.33733736
|
|
Force two-norm initial, final = 0.311225 0.00878206
|
|
Force max component initial, final = 0.0327305 0.000714906
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 141 141
|
|
|
|
Pair time (%) = 0.124426 (89.3348)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00115204 (0.827132)
|
|
Outpt time (%) = 0.000934124 (0.670676)
|
|
Other time (%) = 0.0127685 (9.16744)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2941 0 -2213.3373 -2213.3373 -3383.4057 3383.4057
|
|
2942 5.0285369e-08 -2213.3373 -2213.3373 -3383.4057 3383.4057
|
|
Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733736 -2213.33733736 -2213.33733736
|
|
Force two-norm initial, final = 0.00878206 0.00878206
|
|
Force max component initial, final = 0.000714906 0.000714906
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018611 (87.6586)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.808535)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000244856 (11.5328)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3282 -2213.3282 -3385.0498 3385.0498
|
|
2860 0.004619007 -2213.3285 -2213.3285 -3384.9802 3384.9802
|
|
2870 0.029673029 -2213.3301 -2213.3301 -3384.411 3384.411
|
|
2880 0.034732258 -2213.3317 -2213.3317 -3383.8943 3383.8943
|
|
2890 0.016247715 -2213.3357 -2213.3357 -3382.8341 3382.8341
|
|
2900 0.0052992129 -2213.3368 -2213.3368 -3383.2509 3383.2509
|
|
2910 0.00097659 -2213.3371 -2213.3371 -3383.2993 3383.2993
|
|
2920 2.5138529e-05 -2213.3372 -2213.3372 -3383.1812 3383.1812
|
|
2930 0.0013049826 -2213.3373 -2213.3373 -3383.455 3383.455
|
|
2940 0.00047653011 -2213.3373 -2213.3373 -3383.4539 3383.4539
|
|
2950 3.9326637e-06 -2213.3373 -2213.3373 -3383.448 3383.448
|
|
2953 5.7778536e-05 -2213.3373 -2213.3373 -3383.415 3383.415
|
|
Loop time of 0.102542 on 1 procs for 103 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32818862 -2213.33734719 -2213.33734838
|
|
Force two-norm initial, final = 0.244833 0.00824885
|
|
Force max component initial, final = 0.0243185 0.000789037
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 103 103
|
|
|
|
Pair time (%) = 0.0915504 (89.2809)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000852346 (0.831218)
|
|
Outpt time (%) = 0.000662804 (0.646373)
|
|
Other time (%) = 0.00947642 (9.24151)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2953 0 -2213.3373 -2213.3373 -3383.4154 3383.4154
|
|
2954 5.3594471e-08 -2213.3373 -2213.3373 -3383.4154 3383.4154
|
|
Loop time of 0.00212288 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734838 -2213.33734838 -2213.33734838
|
|
Force two-norm initial, final = 0.00906641 0.00906641
|
|
Force max component initial, final = 0.000693634 0.000693634
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184798 (87.0508)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.763702)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000258684 (12.1855)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.3197 -2213.3197 -3384.4124 3384.4124
|
|
2910 0.0082384368 -2213.3202 -2213.3202 -3384.4564 3384.4564
|
|
2920 0.058238142 -2213.3234 -2213.3234 -3384.708 3384.708
|
|
2930 0.059015803 -2213.3263 -2213.3263 -3383.5915 3383.5915
|
|
2940 0.043471856 -2213.3327 -2213.3327 -3381.0164 3381.0164
|
|
2950 0.015244618 -2213.3356 -2213.3356 -3382.6155 3382.6155
|
|
2960 0.0018599023 -2213.3359 -2213.3359 -3383.5957 3383.5957
|
|
2970 0.012993195 -2213.3366 -2213.3366 -3383.5015 3383.5015
|
|
2980 0.0037905052 -2213.3373 -2213.3373 -3383.3995 3383.3995
|
|
2990 1.6971819e-05 -2213.3373 -2213.3373 -3383.4664 3383.4664
|
|
3000 0.00027191973 -2213.3373 -2213.3373 -3383.4251 3383.4251
|
|
3003 0.0003812318 -2213.3374 -2213.3374 -3383.4064 3383.4064
|
|
Loop time of 0.102841 on 1 procs for 103 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31970165 -2213.33734846 -2213.33735174
|
|
Force two-norm initial, final = 0.326088 0.00971902
|
|
Force max component initial, final = 0.0549315 0.000936841
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 103 103
|
|
|
|
Pair time (%) = 0.0919218 (89.3825)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000852346 (0.828801)
|
|
Outpt time (%) = 0.000659704 (0.64148)
|
|
Other time (%) = 0.00940704 (9.14718)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3003 0 -2213.3374 -2213.3374 -3383.409 3383.409
|
|
3004 5.724072e-08 -2213.3374 -2213.3374 -3383.409 3383.409
|
|
Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735174 -2213.33735174 -2213.33735174
|
|
Force two-norm initial, final = 0.00936975 0.00936975
|
|
Force max component initial, final = 0.000974466 0.000974466
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (87.2302)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.809353)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000253677 (11.9604)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2212.763 -2212.763 -3609.44 3609.44
|
|
2860 0.092141702 -2212.7684 -2212.7684 -3606.5404 3606.5404
|
|
2870 0.45139618 -2212.7915 -2212.7915 -3579.1737 3579.1737
|
|
2880 0.40571653 -2212.8029 -2212.8029 -3558.248 3558.248
|
|
2890 0.00058354963 -2212.8157 -2212.8157 -3545.3411 3545.3411
|
|
2900 0.036183389 -2212.8179 -2212.8179 -3547.4839 3547.4839
|
|
2910 0.11659521 -2212.823 -2212.823 -3546.0315 3546.0315
|
|
2920 0.026142583 -2212.8244 -2212.8244 -3546.8218 3546.8218
|
|
2930 0.0061291382 -2212.825 -2212.825 -3544.4594 3544.4594
|
|
2940 0.0032024394 -2212.8263 -2212.8263 -3542.874 3542.874
|
|
2950 0.00080212428 -2212.8265 -2212.8265 -3542.3836 3542.3836
|
|
2960 0.0066661965 -2212.8269 -2212.8269 -3541.3863 3541.3863
|
|
2970 1.7023729e-05 -2212.8272 -2212.8272 -3539.9824 3539.9824
|
|
2980 0.00032843338 -2212.8272 -2212.8272 -3539.8438 3539.8438
|
|
2981 0.0004260218 -2212.8272 -2212.8272 -3539.801 3539.801
|
|
Loop time of 0.131982 on 1 procs for 131 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.76296765 -2212.82720976 -2212.82721534
|
|
Force two-norm initial, final = 1.10266 0.00972174
|
|
Force max component initial, final = 0.243697 0.000824176
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 131 131
|
|
|
|
Pair time (%) = 0.119533 (90.5675)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00107932 (0.817778)
|
|
Outpt time (%) = 0.000869513 (0.658811)
|
|
Other time (%) = 0.0105004 (7.95595)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2981 0 -2212.8272 -2212.8272 -3539.804 3539.804
|
|
2982 6.3763748e-08 -2212.8272 -2212.8272 -3539.804 3539.804
|
|
Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82721534 -2212.82721534 -2212.82721534
|
|
Force two-norm initial, final = 0.00988923 0.00988923
|
|
Force max component initial, final = 0.000940053 0.000940053
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192475 (89.1453)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.784011)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000217438 (10.0707)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.3262 -2213.3262 -3389.4054 3389.4054
|
|
2910 0.0053057974 -2213.3265 -2213.3265 -3388.6964 3388.6964
|
|
2920 0.032565669 -2213.3283 -2213.3283 -3383.2414 3383.2414
|
|
2930 0.078151331 -2213.3323 -2213.3323 -3387.4257 3387.4257
|
|
2940 0.035994498 -2213.3363 -2213.3363 -3383.214 3383.214
|
|
2950 0.0045816446 -2213.3366 -2213.3366 -3383.2876 3383.2876
|
|
2960 0.00047247327 -2213.337 -2213.337 -3382.9711 3382.9711
|
|
2970 0.00087821679 -2213.3372 -2213.3372 -3383.4722 3383.4722
|
|
2980 0.0019478767 -2213.3372 -2213.3372 -3383.4916 3383.4916
|
|
2990 0.00031819568 -2213.3373 -2213.3373 -3383.3159 3383.3159
|
|
3000 0.00029864783 -2213.3373 -2213.3373 -3383.3908 3383.3908
|
|
3010 8.7000595e-05 -2213.3373 -2213.3373 -3383.4785 3383.4785
|
|
3020 2.19044e-05 -2213.3373 -2213.3373 -3383.3855 3383.3855
|
|
3030 0.00016795758 -2213.3373 -2213.3373 -3383.4052 3383.4052
|
|
3039 0.00070757399 -2213.3374 -2213.3374 -3383.3869 3383.3869
|
|
Loop time of 0.138398 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32621368 -2213.33737557 -2213.33738174
|
|
Force two-norm initial, final = 0.263546 0.00446896
|
|
Force max component initial, final = 0.0434475 0.000313785
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.123321 (89.1058)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00114036 (0.823969)
|
|
Outpt time (%) = 0.000869036 (0.627925)
|
|
Other time (%) = 0.013068 (9.44231)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3039 0 -2213.3374 -2213.3374 -3383.3918 3383.3918
|
|
3040 1.3021518e-08 -2213.3374 -2213.3374 -3383.3918 3383.3918
|
|
Loop time of 0.00226021 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738174 -2213.33738174 -2213.33738174
|
|
Force two-norm initial, final = 0.00446896 0.00446896
|
|
Force max component initial, final = 0.000313785 0.000313785
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00199008 (88.0485)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.654008)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000255346 (11.2975)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 0 -2213.3243 -2213.3243 -3390.9464 3390.9464
|
|
2960 0.010332767 -2213.3249 -2213.3249 -3390.1158 3390.1158
|
|
2970 0.04863924 -2213.3275 -2213.3275 -3383.4679 3383.4679
|
|
2980 0.088082724 -2213.3316 -2213.3316 -3387.0036 3387.0036
|
|
2990 0.25426724 -2213.3356 -2213.3356 -3381.906 3381.906
|
|
3000 0.00026343957 -2213.3365 -2213.3365 -3383.9635 3383.9635
|
|
3010 0.004580015 -2213.3367 -2213.3367 -3383.3476 3383.3476
|
|
3020 0.00049681095 -2213.3371 -2213.3371 -3383.4667 3383.4667
|
|
3030 0.00014117778 -2213.3371 -2213.3371 -3383.331 3383.331
|
|
3040 0.00089943653 -2213.3372 -2213.3372 -3383.4372 3383.4372
|
|
3050 0.0034109419 -2213.3373 -2213.3373 -3383.4679 3383.4679
|
|
3060 0.00015297476 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
3070 3.8403344e-05 -2213.3374 -2213.3374 -3383.3906 3383.3906
|
|
3080 0.000177009 -2213.3374 -2213.3374 -3383.3979 3383.3979
|
|
Loop time of 0.129201 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32425046 -2213.33737136 -2213.33737312
|
|
Force two-norm initial, final = 0.370345 0.00515445
|
|
Force max component initial, final = 0.0383983 0.00042199
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.114949 (88.9692)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00105524 (0.816744)
|
|
Outpt time (%) = 0.000799894 (0.619109)
|
|
Other time (%) = 0.0123968 (9.59499)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3080 0 -2213.3374 -2213.3374 -3383.3991 3383.3991
|
|
3081 1.732265e-08 -2213.3374 -2213.3374 -3383.3991 3383.3991
|
|
Loop time of 0.00212002 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737312 -2213.33737312 -2213.33737312
|
|
Force two-norm initial, final = 0.00515445 0.00515445
|
|
Force max component initial, final = 0.00042199 0.00042199
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185609 (87.5506)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.708502)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000248909 (11.7409)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2213.3211 -2213.3211 -3392.4447 3392.4447
|
|
3010 0.011809049 -2213.3218 -2213.3218 -3391.4895 3391.4895
|
|
3020 0.04969351 -2213.3245 -2213.3245 -3383.891 3383.891
|
|
3030 0.09848352 -2213.3291 -2213.3291 -3388.58 3388.58
|
|
3040 0.321505 -2213.3353 -2213.3353 -3380.8378 3380.8378
|
|
3050 0.00032949987 -2213.3362 -2213.3362 -3383.6546 3383.6546
|
|
3060 0.0065780518 -2213.3365 -2213.3365 -3382.969 3382.969
|
|
3070 0.0020011764 -2213.3366 -2213.3366 -3383.1609 3383.1609
|
|
3080 0.0096137786 -2213.3369 -2213.3369 -3383.153 3383.153
|
|
3090 0.00058843689 -2213.3372 -2213.3372 -3383.3729 3383.3729
|
|
3100 0.00041152583 -2213.3373 -2213.3373 -3383.4204 3383.4204
|
|
3110 8.2536797e-05 -2213.3373 -2213.3373 -3383.3959 3383.3959
|
|
3120 0.00063213758 -2213.3373 -2213.3373 -3383.388 3383.388
|
|
3130 5.779753e-05 -2213.3374 -2213.3374 -3383.3926 3383.3926
|
|
3135 6.0538402e-06 -2213.3374 -2213.3374 -3383.3996 3383.3996
|
|
Loop time of 0.13408 on 1 procs for 135 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32111835 -2213.33737413 -2213.33737427
|
|
Force two-norm initial, final = 0.396857 0.00483652
|
|
Force max component initial, final = 0.0608654 0.000344921
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 135 135
|
|
|
|
Pair time (%) = 0.11942 (89.0665)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00110722 (0.825788)
|
|
Outpt time (%) = 0.000865459 (0.64548)
|
|
Other time (%) = 0.012687 (9.46224)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3135 0 -2213.3374 -2213.3374 -3383.3996 3383.3996
|
|
3136 1.52516e-08 -2213.3374 -2213.3374 -3383.3996 3383.3996
|
|
Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737427 -2213.33737427 -2213.33737427
|
|
Force two-norm initial, final = 0.00483652 0.00483652
|
|
Force max component initial, final = 0.000344921 0.000344921
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185323 (87.8702)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.54972e-05 (0.734795)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000240326 (11.395)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Loop time of 33.7057 on 1 procs for 22 steps with 511 atoms
|
|
|
|
TAD stats:
|
|
NEB time (%) = 12.7307 (37.7701)
|
|
Dynamics time (%) = 0 (0)
|
|
Quench time (%) = 0 (0)
|
|
Comm time (%) = 0 (0)
|
|
Output time (%) = 0 (0)
|
|
Other time (%) = 20.975 (62.2299)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|