forked from lijiext/lammps
7263 lines
300 KiB
Groff
7263 lines
300 KiB
Groff
LAMMPS (1 Feb 2014)
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Processor partition = 2
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# temperature accelerated dynamics model for a single vacancy in bulk Si
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# events occur when a neighboring atom diffuses to the vacant site
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# run this on multiple partitions as
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# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad
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units metal
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atom_style atomic
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atom_modify map array
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boundary p p p
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atom_modify sort 0 0.0
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# temperatures
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variable tlo equal 1800.0
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variable thi equal 2400.0
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# coordination number cutoff
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variable r equal 2.835
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# minimization parameters
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variable etol equal 1.0e-5
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variable ftol equal 1.0e-5
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variable maxiter equal 100
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variable maxeval equal 100
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variable dmax equal 1.0e-1
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# diamond unit cell
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variable a equal 5.431
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lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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lattice custom 5.431 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 2.32818 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 2.24292 (96.338)
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Neigh time (%) = 0.038924 (1.67186)
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Comm time (%) = 0.00952697 (0.409203)
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Outpt time (%) = 0.00082469 (0.0354221)
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Other time (%) = 0.0359831 (1.54555)
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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 0.0572851 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 (%) = 2.29757 (4010.76)
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Neigh time (%) = 0.0402651 (70.289)
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Comm time (%) = 0.00998044 (17.4224)
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Outpt time (%) = 0.000959635 (1.67519)
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Other time (%) = -2.29149 (-4000.14)
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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 -2210.3277 -2210.3277 -2894.1659 2894.1659
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1160 0.045546186 -2210.3303 -2210.3303 -2888.8827 2888.8827
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1170 0.22408906 -2210.342 -2210.342 -2849.8485 2849.8485
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1180 0.32576846 -2210.3587 -2210.3587 -2889.0302 2889.0302
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1190 1.6466557 -2210.2953 -2210.2953 -2853.5307 2853.5307
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1200 1.62901 -2210.3667 -2210.3667 -2872.4503 2872.4503
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1210 0.098334254 -2210.3767 -2210.3767 -2882.5374 2882.5374
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1220 0.099325856 -2210.3776 -2210.3776 -2869.2007 2869.2007
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1230 0.24054943 -2210.3781 -2210.3781 -2865.9151 2865.9151
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1240 0.21405435 -2210.3783 -2210.3783 -2903.1924 2903.1924
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1250 0.011952849 -2210.3557 -2210.3557 -2955.1853 2955.1853
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1260 0.020229835 -2210.3779 -2210.3779 -2911.9658 2911.9658
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1270 0.045461562 -2210.3796 -2210.3796 -2876.6379 2876.6379
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1280 0.061069517 -2210.366 -2210.366 -2946.7737 2946.7737
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1290 0.091391588 -2210.3795 -2210.3795 -2898.9097 2898.9097
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1300 0.0073476116 -2210.38 -2210.38 -2887.8397 2887.8397
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1310 0.00027778199 -2210.3796 -2210.3796 -2898.5456 2898.5456
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1320 2.0186862e-05 -2210.38 -2210.38 -2889.6673 2889.6673
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1330 9.4409234e-06 -2210.38 -2210.38 -2886.868 2886.868
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1340 0.00011717411 -2210.38 -2210.38 -2885.2476 2885.2476
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1350 0.0002291281 -2210.38 -2210.38 -2887.003 2887.003
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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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-2210.32771293 -2210.37998452 -2210.379989
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Force two-norm initial, final = 0.761559 0.0217685
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Force max component initial, final = 0.141109 0.0111734
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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 (%) = 0.185635 (89.5944)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00158811 (0.766479)
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Outpt time (%) = 0.0014019 (0.676609)
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Other time (%) = 0.0185699 (8.96254)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1017 ave 1017 max 1017 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 14232 ave 14232 max 14232 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14232
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Ave neighs/atom = 27.8513
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Neighbor list builds = 0
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Dangerous builds = 0
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Memory usage per processor = 4.12988 Mbytes
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Step Temp PotEng pe Press press
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1350 0 -2210.38 -2210.38 -2887.0046 2887.0046
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1360 3.4226151e-05 -2210.38 -2210.38 -2887.2528 2887.2528
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1365 8.5273308e-05 -2210.38 -2210.38 -2887.8494 2887.8494
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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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-2210.379989 -2210.37999352 -2210.37999417
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Force two-norm initial, final = 0.0217685 0.00819984
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Force max component initial, final = 0.0111734 0.00419214
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 15 15
|
|
|
|
Pair time (%) = 0.0149157 (91.8178)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000126362 (0.777856)
|
|
Outpt time (%) = 6.79493e-05 (0.418281)
|
|
Other time (%) = 0.00113487 (6.98603)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14232 ave 14232 max 14232 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14232
|
|
Ave neighs/atom = 27.8513
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1560 0.017553826 -2213.2378 -2213.2378 -3395.5076 3395.5076
|
|
1570 0.18840366 -2213.247 -2213.247 -3389.484 3389.484
|
|
1580 0.71975322 -2213.2878 -2213.2878 -3386.1174 3386.1174
|
|
1590 0.17099262 -2213.3318 -2213.3318 -3385.0303 3385.0303
|
|
1600 0.00030807027 -2213.3329 -2213.3329 -3385.0577 3385.0577
|
|
1610 0.010638043 -2213.3335 -2213.3335 -3383.4929 3383.4929
|
|
1620 0.04133535 -2213.3359 -2213.3359 -3383.8146 3383.8146
|
|
1630 0.00025979093 -2213.3363 -2213.3363 -3383.9564 3383.9564
|
|
1640 0.0028240133 -2213.3365 -2213.3365 -3383.1854 3383.1854
|
|
1650 0.0003080049 -2213.337 -2213.337 -3383.2463 3383.2463
|
|
1660 0.00024316945 -2213.337 -2213.337 -3383.4398 3383.4398
|
|
1670 0.0021452615 -2213.3371 -2213.3371 -3383.4536 3383.4536
|
|
1680 0.0013817777 -2213.3374 -2213.3374 -3383.4174 3383.4174
|
|
Loop time of 0.131215 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23675492 -2213.33734116 -2213.33736215
|
|
Force two-norm initial, final = 0.469509 0.00903333
|
|
Force max component initial, final = 0.0569166 0.000708199
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.114941 (87.5977)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00104594 (0.79712)
|
|
Outpt time (%) = 0.00079608 (0.606698)
|
|
Other time (%) = 0.0144317 (10.9985)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1680 0 -2213.3374 -2213.3374 -3383.4269 3383.4269
|
|
1681 5.3204055e-08 -2213.3374 -2213.3374 -3383.4269 3383.4269
|
|
Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736215 -2213.33736215 -2213.33736215
|
|
Force two-norm initial, final = 0.00903333 0.00903333
|
|
Force max component initial, final = 0.000708199 0.000708199
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185823 (86.5135)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.732601)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000273943 (12.7539)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2210.3201 -2210.3201 -2984.6338 2984.6338
|
|
1960 0.013861641 -2210.3209 -2210.3209 -2987.1748 2987.1748
|
|
1970 0.093792212 -2210.3255 -2210.3255 -3002.387 3002.387
|
|
1980 0.011635204 -2210.3308 -2210.3308 -2996.1387 2996.1387
|
|
1990 0.00027978743 -2210.337 -2210.337 -2987.537 2987.537
|
|
2000 0.058574477 -2210.3397 -2210.3397 -2986.8033 2986.8033
|
|
2010 0.0016154609 -2210.3515 -2210.3515 -2974.0646 2974.0646
|
|
2020 0.066783969 -2210.3559 -2210.3559 -2966.1412 2966.1412
|
|
2030 7.0632173e-05 -2210.3589 -2210.3589 -2961.3173 2961.3173
|
|
2040 0.012923444 -2210.3595 -2210.3595 -2959.2601 2959.2601
|
|
2050 0.062253153 -2210.3637 -2210.3637 -2944.6213 2944.6213
|
|
2060 0.00011308861 -2210.3663 -2210.3663 -2925.7193 2925.7193
|
|
2070 7.8462036e-05 -2210.3664 -2210.3664 -2925.3413 2925.3413
|
|
2080 9.313444e-06 -2210.3665 -2210.3665 -2924.6479 2924.6479
|
|
2090 0.00030497145 -2210.3665 -2210.3665 -2924.3389 2924.3389
|
|
2100 0.0015156372 -2210.3666 -2210.3666 -2920.7061 2920.7061
|
|
2110 8.2443083e-06 -2210.3666 -2210.3666 -2918.6538 2918.6538
|
|
2120 0.00024131981 -2210.3666 -2210.3666 -2918.0428 2918.0428
|
|
2130 0.0010699525 -2210.3667 -2210.3667 -2912.9843 2912.9843
|
|
2134 2.7296435e-05 -2210.3667 -2210.3667 -2911.8308 2911.8308
|
|
Loop time of 0.18685 on 1 procs for 184 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2210.32008703 -2210.36673131 -2210.36673191
|
|
Force two-norm initial, final = 0.420868 0.00515073
|
|
Force max component initial, final = 0.164469 0.00106042
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 184 184
|
|
|
|
Pair time (%) = 0.170303 (91.1444)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00148606 (0.795324)
|
|
Outpt time (%) = 0.001194 (0.639015)
|
|
Other time (%) = 0.0138667 (7.42128)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14222 ave 14222 max 14222 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14222
|
|
Ave neighs/atom = 27.8317
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2134 0 -2210.3667 -2210.3667 -2911.831 2911.831
|
|
2135 1.7297653e-08 -2210.3667 -2210.3667 -2911.831 2911.831
|
|
Loop time of 0.00218916 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2210.36673191 -2210.36673191 -2210.36673191
|
|
Force two-norm initial, final = 0.00515073 0.00515073
|
|
Force max component initial, final = 0.00106042 0.00106042
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019598 (89.523)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.718798)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000213623 (9.75822)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.3234 -2213.3234 -3384.2624 3384.2624
|
|
2360 0.021147041 -2213.3247 -2213.3247 -3384.1653 3384.1653
|
|
2370 0.11096211 -2213.3304 -2213.3304 -3383.1015 3383.1015
|
|
2380 0.07433347 -2213.3334 -2213.3334 -3383.0791 3383.0791
|
|
2390 0.00028879764 -2213.335 -2213.335 -3383.6045 3383.6045
|
|
2400 0.018265242 -2213.3361 -2213.3361 -3383.2468 3383.2468
|
|
2410 0.014442352 -2213.3359 -2213.3359 -3382.5336 3382.5336
|
|
2420 0.0023103136 -2213.3369 -2213.3369 -3383.5229 3383.5229
|
|
2430 0.0071629319 -2213.3373 -2213.3373 -3383.4714 3383.4714
|
|
2440 0.0019261358 -2213.3373 -2213.3373 -3383.5031 3383.5031
|
|
2450 0.00078060631 -2213.3373 -2213.3373 -3383.3638 3383.3638
|
|
2460 0.00094126202 -2213.3373 -2213.3373 -3383.6061 3383.6061
|
|
2470 5.74295e-05 -2213.3374 -2213.3374 -3383.4876 3383.4876
|
|
2480 0.00022803071 -2213.3374 -2213.3374 -3383.3061 3383.3061
|
|
2490 6.098431e-05 -2213.3374 -2213.3374 -3383.3865 3383.3865
|
|
2500 0.00021613268 -2213.3374 -2213.3374 -3383.4454 3383.4454
|
|
2505 6.6755188e-05 -2213.3374 -2213.3374 -3383.3914 3383.3914
|
|
Loop time of 0.154501 on 1 procs for 155 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32344578 -2213.33738474 -2213.33738533
|
|
Force two-norm initial, final = 0.528632 0.0022528
|
|
Force max component initial, final = 0.0645645 0.000205983
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 155 155
|
|
|
|
Pair time (%) = 0.136355 (88.2548)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00125432 (0.811851)
|
|
Outpt time (%) = 0.00100398 (0.649821)
|
|
Other time (%) = 0.0158882 (10.2836)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2505 0 -2213.3374 -2213.3374 -3383.3919 3383.3919
|
|
2506 3.308969e-09 -2213.3374 -2213.3374 -3383.3919 3383.3919
|
|
Loop time of 0.00214386 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738533 -2213.33738533 -2213.33738533
|
|
Force two-norm initial, final = 0.0022528 0.0022528
|
|
Force max component initial, final = 0.000205983 0.000205983
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018611 (86.8105)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.800712)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000265598 (12.3888)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2210.2791 -2210.2791 -2897.8685 2897.8685
|
|
2810 0.055196749 -2210.2823 -2210.2823 -2896.5061 2896.5061
|
|
2820 0.42334092 -2210.3027 -2210.3027 -2883.5601 2883.5601
|
|
2830 0.032665693 -2210.3133 -2210.3133 -2879.5314 2879.5314
|
|
2840 0.29048201 -2210.3287 -2210.3287 -2883.4205 2883.4205
|
|
2850 0.041240012 -2210.3444 -2210.3444 -2886.0946 2886.0946
|
|
2860 0.0048994194 -2210.352 -2210.352 -2885.7211 2885.7211
|
|
2870 0.07808985 -2210.3569 -2210.3569 -2889.2821 2889.2821
|
|
2880 5.3891409e-05 -2210.3618 -2210.3618 -2891.9553 2891.9553
|
|
2890 0.0090531794 -2210.3624 -2210.3624 -2893.3718 2893.3718
|
|
2900 7.7295186e-05 -2210.3648 -2210.3648 -2896.7351 2896.7351
|
|
2910 0.00088421571 -2210.3649 -2210.3649 -2896.2499 2896.2499
|
|
2920 0.010484186 -2210.3655 -2210.3655 -2897.499 2897.499
|
|
2930 2.4767438e-05 -2210.3667 -2210.3667 -2902.7969 2902.7969
|
|
2940 0.00010008692 -2210.3667 -2210.3667 -2902.9066 2902.9066
|
|
2950 7.1077893e-06 -2210.3667 -2210.3667 -2903.5861 2903.5861
|
|
2956 7.606203e-05 -2210.3667 -2210.3667 -2903.7449 2903.7449
|
|
Loop time of 0.158588 on 1 procs for 156 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2210.27913224 -2210.36673821 -2210.3667393
|
|
Force two-norm initial, final = 0.825084 0.00489118
|
|
Force max component initial, final = 0.110945 0.000655369
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 156 156
|
|
|
|
Pair time (%) = 0.145183 (91.5469)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00125718 (0.792733)
|
|
Outpt time (%) = 0.00101614 (0.640741)
|
|
Other time (%) = 0.0111322 (7.01959)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2956 0 -2210.3667 -2210.3667 -2903.7455 2903.7455
|
|
2957 1.5598239e-08 -2210.3667 -2210.3667 -2903.7455 2903.7455
|
|
Loop time of 0.00216699 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2210.3667393 -2210.3667393 -2210.3667393
|
|
Force two-norm initial, final = 0.00489118 0.00489118
|
|
Force max component initial, final = 0.000655369 0.000655369
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00196528 (90.692)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.781164)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000184774 (8.52679)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1610 0.024904334 -2213.302 -2213.302 -3388.0528 3388.0528
|
|
1620 0.17393521 -2213.3116 -2213.3116 -3385.3608 3385.3608
|
|
1630 0.2853863 -2213.3253 -2213.3253 -3382.7654 3382.7654
|
|
1640 0.084084125 -2213.3077 -2213.3077 -3389.125 3389.125
|
|
1650 0.092294549 -2213.3356 -2213.3356 -3383.3091 3383.3091
|
|
1660 0.01116176 -2213.3362 -2213.3362 -3383.3982 3383.3982
|
|
1670 0.0001987559 -2213.337 -2213.337 -3383.5766 3383.5766
|
|
1680 0.00011721262 -2213.3372 -2213.3372 -3383.3141 3383.3141
|
|
1690 0.0010207951 -2213.3373 -2213.3373 -3383.3875 3383.3875
|
|
1700 0.0015522902 -2213.3373 -2213.3373 -3383.4571 3383.4571
|
|
1710 4.5862252e-05 -2213.3374 -2213.3374 -3383.4051 3383.4051
|
|
1719 0.00027787844 -2213.3374 -2213.3374 -3383.4055 3383.4055
|
|
Loop time of 0.119257 on 1 procs for 119 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33737714 -2213.33737981
|
|
Force two-norm initial, final = 0.56712 0.00690725
|
|
Force max component initial, final = 0.0597908 0.000629412
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 119 119
|
|
|
|
Pair time (%) = 0.105001 (88.0458)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000971079 (0.814273)
|
|
Outpt time (%) = 0.000755072 (0.633145)
|
|
Other time (%) = 0.0125301 (10.5068)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1719 0 -2213.3374 -2213.3374 -3383.4074 3383.4074
|
|
1720 3.110711e-08 -2213.3374 -2213.3374 -3383.4074 3383.4074
|
|
1730 4.8974483e-06 -2213.3374 -2213.3374 -3383.407 3383.407
|
|
1740 3.9267885e-05 -2213.3374 -2213.3374 -3383.4039 3383.4039
|
|
1750 0.0001017705 -2213.3374 -2213.3374 -3383.3961 3383.3961
|
|
1760 1.3224388e-05 -2213.3374 -2213.3374 -3383.3928 3383.3928
|
|
1770 2.1498068e-07 -2213.3374 -2213.3374 -3383.395 3383.395
|
|
1780 1.3730472e-06 -2213.3374 -2213.3374 -3383.3939 3383.3939
|
|
1790 7.310121e-08 -2213.3374 -2213.3374 -3383.3952 3383.3952
|
|
1800 4.3321842e-07 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
1810 2.7572734e-08 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
1820 7.3132811e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
1830 1.1486682e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1840 7.674849e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1850 6.7243141e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1860 2.8260498e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1870 1.0348422e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1880 3.4183831e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1890 4.4309163e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1900 3.0520164e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1910 3.5416723e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1919 1.0442036e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.200056 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737981 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00690725 3.52795e-06
|
|
Force max component initial, final = 0.000629412 3.04112e-07
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.17532 (87.6357)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159597 (0.797764)
|
|
Outpt time (%) = 0.00140595 (0.702781)
|
|
Other time (%) = 0.0217335 (10.8637)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2213.3239 -2213.3239 -3386.1773 3386.1773
|
|
1660 0.0073195324 -2213.3243 -2213.3243 -3385.9042 3385.9042
|
|
1670 0.034808767 -2213.3262 -2213.3262 -3383.8619 3383.8619
|
|
1680 0.086260095 -2213.3306 -2213.3306 -3385.0112 3385.0112
|
|
1690 0.23287764 -2213.3364 -2213.3364 -3382.4189 3382.4189
|
|
1700 0.00022645346 -2213.3367 -2213.3367 -3383.6451 3383.6451
|
|
1710 0.0024220359 -2213.3369 -2213.3369 -3383.163 3383.163
|
|
1720 0.0091637283 -2213.3371 -2213.3371 -3383.5561 3383.5561
|
|
1730 7.9032073e-05 -2213.3372 -2213.3372 -3383.4277 3383.4277
|
|
1740 0.00059108847 -2213.3372 -2213.3372 -3383.3729 3383.3729
|
|
1750 0.0033651771 -2213.3373 -2213.3373 -3383.4476 3383.4476
|
|
1760 0.00032229209 -2213.3374 -2213.3374 -3383.3983 3383.3983
|
|
1770 2.0327355e-05 -2213.3374 -2213.3374 -3383.4045 3383.4045
|
|
1778 6.2624972e-05 -2213.3374 -2213.3374 -3383.3969 3383.3969
|
|
Loop time of 0.129143 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32390268 -2213.33737673 -2213.33737751
|
|
Force two-norm initial, final = 0.312392 0.00416702
|
|
Force max component initial, final = 0.0388694 0.000332204
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.11267 (87.2443)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00103927 (0.804741)
|
|
Outpt time (%) = 0.000793695 (0.614587)
|
|
Other time (%) = 0.0146401 (11.3363)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1778 0 -2213.3374 -2213.3374 -3383.3973 3383.3973
|
|
1779 1.1321371e-08 -2213.3374 -2213.3374 -3383.3973 3383.3973
|
|
Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737751 -2213.33737751 -2213.33737751
|
|
Force two-norm initial, final = 0.00416702 0.00416702
|
|
Force max component initial, final = 0.000332204 0.000332204
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (86.1361)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.699301)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000282764 (13.1646)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.2886 -2213.2886 -3394.8999 3394.8999
|
|
1710 0.0160429 -2213.2896 -2213.2896 -3394.1275 3394.1275
|
|
1720 0.15052697 -2213.2972 -2213.2972 -3387.9759 3387.9759
|
|
1730 0.46170608 -2213.3232 -2213.3232 -3386.2036 3386.2036
|
|
1740 0.23385306 -2213.3308 -2213.3308 -3382.6129 3382.6129
|
|
1750 0.00048817691 -2213.3326 -2213.3326 -3383.0056 3383.0056
|
|
1760 0.017512121 -2213.3336 -2213.3336 -3381.7248 3381.7248
|
|
1770 0.058785624 -2213.3369 -2213.3369 -3382.9073 3382.9073
|
|
1780 0.00018314105 -2213.337 -2213.337 -3383.3961 3383.3961
|
|
1790 0.001917536 -2213.3371 -2213.3371 -3383.2239 3383.2239
|
|
1800 0.0049773631 -2213.3373 -2213.3373 -3383.5606 3383.5606
|
|
1810 0.00047592996 -2213.3374 -2213.3374 -3383.4259 3383.4259
|
|
1820 0.00012077354 -2213.3374 -2213.3374 -3383.4429 3383.4429
|
|
1829 0.00032431061 -2213.3374 -2213.3374 -3383.4122 3383.4122
|
|
Loop time of 0.132432 on 1 procs for 129 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28864614 -2213.33736935 -2213.33737237
|
|
Force two-norm initial, final = 0.451586 0.00577365
|
|
Force max component initial, final = 0.0517507 0.000818055
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 129 129
|
|
|
|
Pair time (%) = 0.114317 (86.3215)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00104642 (0.790154)
|
|
Outpt time (%) = 0.000812054 (0.613184)
|
|
Other time (%) = 0.0162563 (12.2752)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1829 0 -2213.3374 -2213.3374 -3383.4144 3383.4144
|
|
1830 2.1734533e-08 -2213.3374 -2213.3374 -3383.4144 3383.4144
|
|
Loop time of 0.00229192 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737237 -2213.33737237 -2213.33737237
|
|
Force two-norm initial, final = 0.00577365 0.00577365
|
|
Force max component initial, final = 0.000818055 0.000818055
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198388 (86.5599)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.696973)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000292063 (12.7432)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1660 0.028681846 -2213.292 -2213.292 -3384.1664 3384.1664
|
|
1670 0.16883815 -2213.3007 -2213.3007 -3384.9638 3384.9638
|
|
1680 0.34191519 -2213.3183 -2213.3183 -3381.3142 3381.3142
|
|
1690 0.075198166 -2213.3293 -2213.3293 -3382.3171 3382.3171
|
|
1700 0.029127506 -2213.3311 -2213.3311 -3384.3679 3384.3679
|
|
1710 0.010502292 -2213.3317 -2213.3317 -3383.9809 3383.9809
|
|
1720 0.038083824 -2213.3337 -2213.3337 -3383.8479 3383.8479
|
|
1730 7.0533167e-05 -2213.3357 -2213.3357 -3383.8304 3383.8304
|
|
1740 0.0035774877 -2213.3359 -2213.3359 -3383.2554 3383.2554
|
|
1750 0.016630978 -2213.3367 -2213.3367 -3382.7199 3382.7199
|
|
1760 0.00088001615 -2213.3369 -2213.3369 -3383.6241 3383.6241
|
|
1770 0.0029331969 -2213.3371 -2213.3371 -3383.4271 3383.4271
|
|
1780 0.00061575894 -2213.3371 -2213.3371 -3383.2461 3383.2461
|
|
1790 0.0003319294 -2213.3372 -2213.3372 -3383.4444 3383.4444
|
|
1800 2.3467317e-05 -2213.3373 -2213.3373 -3383.595 3383.595
|
|
1810 2.4569194e-05 -2213.3373 -2213.3373 -3383.366 3383.366
|
|
1820 0.00027932729 -2213.3373 -2213.3373 -3383.4321 3383.4321
|
|
1822 0.0004309948 -2213.3373 -2213.3373 -3383.399 3383.399
|
|
Loop time of 0.174798 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29035342 -2213.33730345 -2213.33730849
|
|
Force two-norm initial, final = 0.613581 0.00968487
|
|
Force max component initial, final = 0.0647895 0.000524498
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.151395 (86.6112)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135231 (0.773642)
|
|
Outpt time (%) = 0.00114584 (0.655522)
|
|
Other time (%) = 0.0209053 (11.9597)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1822 0 -2213.3373 -2213.3373 -3383.402 3383.402
|
|
1823 6.1155662e-08 -2213.3373 -2213.3373 -3383.402 3383.402
|
|
Loop time of 0.00220299 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33730849 -2213.33730849 -2213.33730849
|
|
Force two-norm initial, final = 0.00968487 0.00968487
|
|
Force max component initial, final = 0.000524498 0.000524498
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (83.9827)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.779221)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000335693 (15.2381)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.2885 -2213.2885 -3393.6273 3393.6273
|
|
1710 0.016881612 -2213.2895 -2213.2895 -3393.062 3393.062
|
|
1720 0.16804598 -2213.2977 -2213.2977 -3388.326 3388.326
|
|
1730 0.43382952 -2213.3222 -2213.3222 -3384.7315 3384.7315
|
|
1740 0.059405884 -2213.3314 -2213.3314 -3385.5995 3385.5995
|
|
1750 0.018813582 -2213.3324 -2213.3324 -3382.5191 3382.5191
|
|
1760 0.0014850506 -2213.3345 -2213.3345 -3384.8486 3384.8486
|
|
1770 0.00079010163 -2213.3347 -2213.3347 -3383.1425 3383.1425
|
|
1780 0.0091134365 -2213.3353 -2213.3353 -3383.721 3383.721
|
|
1790 0.030375811 -2213.3371 -2213.3371 -3382.0801 3382.0801
|
|
1800 0.00072029968 -2213.3372 -2213.3372 -3383.5096 3383.5096
|
|
1810 0.00013952465 -2213.3372 -2213.3372 -3383.4199 3383.4199
|
|
1820 0.00099292041 -2213.3373 -2213.3373 -3383.3641 3383.3641
|
|
1830 0.00033341994 -2213.3374 -2213.3374 -3383.148 3383.148
|
|
1838 0.00018358252 -2213.3374 -2213.3374 -3383.3902 3383.3902
|
|
Loop time of 0.139261 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28850602 -2213.33737525 -2213.33737621
|
|
Force two-norm initial, final = 0.461338 0.0045987
|
|
Force max component initial, final = 0.0845326 0.000569713
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.122032 (87.6282)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00111032 (0.797291)
|
|
Outpt time (%) = 0.000864267 (0.62061)
|
|
Other time (%) = 0.0152545 (10.9539)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1838 0 -2213.3374 -2213.3374 -3383.3915 3383.3915
|
|
1839 1.3788561e-08 -2213.3374 -2213.3374 -3383.3915 3383.3915
|
|
Loop time of 0.00230813 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737621 -2213.33737621 -2213.33737621
|
|
Force two-norm initial, final = 0.0045987 0.0045987
|
|
Force max component initial, final = 0.000569713 0.000569713
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198293 (85.9105)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.650759)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000310183 (13.4387)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.2882 -2213.2882 -3394.5698 3394.5698
|
|
1760 0.016308859 -2213.2892 -2213.2892 -3393.883 3393.883
|
|
1770 0.16485541 -2213.2972 -2213.2972 -3388.2409 3388.2409
|
|
1780 0.43511913 -2213.322 -2213.322 -3385.2498 3385.2498
|
|
1790 0.056499427 -2213.3313 -2213.3313 -3386.2547 3386.2547
|
|
1800 0.019943421 -2213.3323 -2213.3323 -3382.2196 3382.2196
|
|
1810 0.0018598279 -2213.3344 -2213.3344 -3385.2158 3385.2158
|
|
1820 0.00085022238 -2213.3347 -2213.3347 -3383.0435 3383.0435
|
|
1830 0.0092655488 -2213.3352 -2213.3352 -3383.7906 3383.7906
|
|
1840 0.031464521 -2213.3371 -2213.3371 -3381.8223 3381.8223
|
|
1850 0.00087205709 -2213.3372 -2213.3372 -3383.5217 3383.5217
|
|
1860 0.00014872844 -2213.3372 -2213.3372 -3383.414 3383.414
|
|
1870 0.0010147104 -2213.3373 -2213.3373 -3383.3513 3383.3513
|
|
1880 0.00041102962 -2213.3374 -2213.3374 -3383.0959 3383.0959
|
|
1888 0.00022233823 -2213.3374 -2213.3374 -3383.3922 3383.3922
|
|
Loop time of 0.13923 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28822947 -2213.33737487 -2213.33737599
|
|
Force two-norm initial, final = 0.453321 0.00464768
|
|
Force max component initial, final = 0.0773247 0.000570748
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.122034 (87.6491)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00112319 (0.806715)
|
|
Outpt time (%) = 0.000859976 (0.617666)
|
|
Other time (%) = 0.015213 (10.9265)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1888 0 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
1889 1.4083834e-08 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
Loop time of 0.00216413 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737599 -2213.33737599 -2213.33737599
|
|
Force two-norm initial, final = 0.00464768 0.00464768
|
|
Force max component initial, final = 0.000570748 0.000570748
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (85.4908)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.749146)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000297785 (13.7601)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.2882 -2213.2882 -3395.5242 3395.5242
|
|
1810 0.016168601 -2213.2891 -2213.2891 -3394.7048 3394.7048
|
|
1820 0.16263152 -2213.297 -2213.297 -3388.0778 3388.0778
|
|
1830 0.43493997 -2213.322 -2213.322 -3385.8481 3385.8481
|
|
1840 0.055282571 -2213.3312 -2213.3312 -3386.9723 3386.9723
|
|
1850 0.021086274 -2213.3323 -2213.3323 -3381.8708 3381.8708
|
|
1860 0.0024184997 -2213.3344 -2213.3344 -3385.6174 3385.6174
|
|
1870 0.0009253802 -2213.3347 -2213.3347 -3382.9241 3382.9241
|
|
1880 0.0092641356 -2213.3353 -2213.3353 -3383.8684 3383.8684
|
|
1890 0.032466369 -2213.337 -2213.337 -3381.5929 3381.5929
|
|
1900 0.0010810426 -2213.3372 -2213.3372 -3383.5312 3383.5312
|
|
1910 0.00016035014 -2213.3372 -2213.3372 -3383.4081 3383.4081
|
|
1920 0.0010286063 -2213.3373 -2213.3373 -3383.3397 3383.3397
|
|
1930 0.00053386217 -2213.3374 -2213.3374 -3383.0468 3383.0468
|
|
1938 0.00028508072 -2213.3374 -2213.3374 -3383.3939 3383.3939
|
|
Loop time of 0.139102 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28819682 -2213.33737452 -2213.33737591
|
|
Force two-norm initial, final = 0.451708 0.00467943
|
|
Force max component initial, final = 0.0699404 0.000568692
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.12211 (87.7844)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00110364 (0.793403)
|
|
Outpt time (%) = 0.000868797 (0.624576)
|
|
Other time (%) = 0.0150197 (10.7976)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1938 0 -2213.3374 -2213.3374 -3383.3959 3383.3959
|
|
1939 1.4276951e-08 -2213.3374 -2213.3374 -3383.3959 3383.3959
|
|
Loop time of 0.00214505 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737591 -2213.33737591 -2213.33737591
|
|
Force two-norm initial, final = 0.00467943 0.00467943
|
|
Force max component initial, final = 0.000568692 0.000568692
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (86.251)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.778037)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000278234 (12.971)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.2899 -2213.2899 -3395.9363 3395.9363
|
|
1860 0.017143071 -2213.2909 -2213.2909 -3395.0207 3395.0207
|
|
1870 0.16063817 -2213.2987 -2213.2987 -3387.7038 3387.7038
|
|
1880 0.42459925 -2213.3229 -2213.3229 -3386.4452 3386.4452
|
|
1890 0.058745744 -2213.3315 -2213.3315 -3387.4914 3387.4914
|
|
1900 0.021025219 -2213.3327 -2213.3327 -3381.5502 3381.5502
|
|
1910 0.0035099958 -2213.3346 -2213.3346 -3385.8758 3385.8758
|
|
1920 0.0010406631 -2213.335 -2213.335 -3382.8002 3382.8002
|
|
1930 0.0085156127 -2213.3355 -2213.3355 -3383.927 3383.927
|
|
1940 0.032510616 -2213.337 -2213.337 -3381.7368 3381.7368
|
|
1950 0.0015812365 -2213.3372 -2213.3372 -3383.5168 3383.5168
|
|
1960 0.00018830572 -2213.3372 -2213.3372 -3383.409 3383.409
|
|
1970 0.00099538246 -2213.3373 -2213.3373 -3383.3487 3383.3487
|
|
1980 0.00096989848 -2213.3373 -2213.3373 -3383.0774 3383.0774
|
|
1988 0.00052399385 -2213.3374 -2213.3374 -3383.3915 3383.3915
|
|
Loop time of 0.139008 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28985687 -2213.33737411 -2213.33737642
|
|
Force two-norm initial, final = 0.466853 0.00460811
|
|
Force max component initial, final = 0.0685554 0.000552493
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.121938 (87.7203)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00113368 (0.81555)
|
|
Outpt time (%) = 0.000859022 (0.617966)
|
|
Other time (%) = 0.0150771 (10.8462)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1988 0 -2213.3374 -2213.3374 -3383.3951 3383.3951
|
|
1989 1.3845067e-08 -2213.3374 -2213.3374 -3383.3951 3383.3951
|
|
Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737642 -2213.33737642 -2213.33737642
|
|
Force two-norm initial, final = 0.00460811 0.00460811
|
|
Force max component initial, final = 0.000552493 0.000552493
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (84.8737)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.787488)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000312567 (14.3388)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.2887 -2213.2887 -3394.8138 3394.8138
|
|
1910 0.016298082 -2213.2897 -2213.2897 -3394.0656 3394.0656
|
|
1920 0.15768181 -2213.2973 -2213.2973 -3387.9985 3387.9985
|
|
1930 0.44883133 -2213.3235 -2213.3235 -3386.1246 3386.1246
|
|
1940 0.045387276 -2213.3318 -2213.3318 -3386.6586 3386.6586
|
|
1950 0.022872777 -2213.3331 -2213.3331 -3381.8144 3381.8144
|
|
1960 0.0048130855 -2213.3349 -2213.3349 -3385.3605 3385.3605
|
|
1970 0.0012392897 -2213.3353 -2213.3353 -3382.9047 3382.9047
|
|
1980 0.007681868 -2213.3357 -2213.3357 -3383.8091 3383.8091
|
|
1990 0.033033827 -2213.3369 -2213.3369 -3382.5727 3382.5727
|
|
2000 0.0024691094 -2213.3372 -2213.3372 -3383.4779 3383.4779
|
|
2010 0.00024732355 -2213.3372 -2213.3372 -3383.4362 3383.4362
|
|
2020 0.00096047687 -2213.3373 -2213.3373 -3383.3959 3383.3959
|
|
2030 0.0018296656 -2213.3373 -2213.3373 -3383.2618 3383.2618
|
|
2038 0.0010109569 -2213.3374 -2213.3374 -3383.3807 3383.3807
|
|
Loop time of 0.139914 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28870784 -2213.33737273 -2213.33737687
|
|
Force two-norm initial, final = 0.455311 0.00465063
|
|
Force max component initial, final = 0.0524376 0.00060193
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.122099 (87.2674)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00111127 (0.794253)
|
|
Outpt time (%) = 0.000863791 (0.617373)
|
|
Other time (%) = 0.0158396 (11.321)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2038 0 -2213.3374 -2213.3374 -3383.3877 3383.3877
|
|
2039 1.4101703e-08 -2213.3374 -2213.3374 -3383.3877 3383.3877
|
|
Loop time of 0.0021801 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737687 -2213.33737687 -2213.33737687
|
|
Force two-norm initial, final = 0.00465063 0.00465063
|
|
Force max component initial, final = 0.00060193 0.00060193
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186324 (85.4659)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.776465)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000299931 (13.7577)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1710 0.013963578 -2213.3091 -2213.3091 -3384.093 3384.093
|
|
1720 0.094960087 -2213.314 -2213.314 -3384.1906 3384.1906
|
|
1730 0.22251373 -2213.3261 -2213.3261 -3382.2701 3382.2701
|
|
1740 0.087260634 -2213.3332 -2213.3332 -3382.9386 3382.9386
|
|
1750 0.00010071674 -2213.3343 -2213.3343 -3384.0134 3384.0134
|
|
1760 0.0088343893 -2213.3348 -2213.3348 -3383.9526 3383.9526
|
|
1770 0.028906775 -2213.3364 -2213.3364 -3383.3615 3383.3615
|
|
1780 0.0045284386 -2213.3369 -2213.3369 -3383.061 3383.061
|
|
1790 0.0023342069 -2213.337 -2213.337 -3383.3515 3383.3515
|
|
1800 0.0020425475 -2213.3373 -2213.3373 -3383.3114 3383.3114
|
|
1810 0.00012313568 -2213.3373 -2213.3373 -3383.3545 3383.3545
|
|
1820 0.00083569809 -2213.3373 -2213.3373 -3383.3684 3383.3684
|
|
1823 0.0012669047 -2213.3373 -2213.3373 -3383.3808 3383.3808
|
|
Loop time of 0.12382 on 1 procs for 123 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3082919 -2213.33732928 -2213.33733914
|
|
Force two-norm initial, final = 0.426782 0.00846375
|
|
Force max component initial, final = 0.0429426 0.000536352
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 123 123
|
|
|
|
Pair time (%) = 0.108517 (87.6412)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000967264 (0.781187)
|
|
Outpt time (%) = 0.000810146 (0.654295)
|
|
Other time (%) = 0.0135252 (10.9233)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1823 0 -2213.3373 -2213.3373 -3383.3895 3383.3895
|
|
1824 4.6706229e-08 -2213.3373 -2213.3373 -3383.3895 3383.3895
|
|
Loop time of 0.0021081 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733914 -2213.33733914 -2213.33733914
|
|
Force two-norm initial, final = 0.00846375 0.00846375
|
|
Force max component initial, final = 0.000536352 0.000536352
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (87.7064)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.859534)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000241041 (11.4341)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.3267 -2213.3267 -3384.6823 3384.6823
|
|
1760 0.0047815097 -2213.327 -2213.327 -3384.6341 3384.6341
|
|
1770 0.029499113 -2213.3285 -2213.3285 -3384.2272 3384.2272
|
|
1780 0.0002690746 -2213.332 -2213.332 -3384.3034 3384.3034
|
|
1790 0.00024693746 -2213.3328 -2213.3328 -3383.8802 3383.8802
|
|
1800 0.0097130001 -2213.3333 -2213.3333 -3383.9259 3383.9259
|
|
1810 0.0011306039 -2213.3345 -2213.3345 -3383.7064 3383.7064
|
|
1820 0.014792724 -2213.3354 -2213.3354 -3383.5174 3383.5174
|
|
1830 9.4028209e-05 -2213.3357 -2213.3357 -3383.6191 3383.6191
|
|
1840 0.0027627054 -2213.3359 -2213.3359 -3383.5567 3383.5567
|
|
1850 0.018776782 -2213.3369 -2213.3369 -3383.3062 3383.3062
|
|
1860 3.296371e-05 -2213.3373 -2213.3373 -3383.3823 3383.3823
|
|
1870 0.00042768055 -2213.3373 -2213.3373 -3383.395 3383.395
|
|
1880 1.566541e-06 -2213.3373 -2213.3373 -3383.3965 3383.3965
|
|
1890 7.66226e-05 -2213.3373 -2213.3373 -3383.3938 3383.3938
|
|
1900 0.00056892944 -2213.3374 -2213.3374 -3383.3917 3383.3917
|
|
1903 0.00076325889 -2213.3374 -2213.3374 -3383.3903 3383.3903
|
|
Loop time of 0.152962 on 1 procs for 153 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32670815 -2213.33737431 -2213.33737963
|
|
Force two-norm initial, final = 0.250461 0.004418
|
|
Force max component initial, final = 0.0268979 0.000344123
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 153 153
|
|
|
|
Pair time (%) = 0.134904 (88.1947)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00122476 (0.800693)
|
|
Outpt time (%) = 0.000998259 (0.652619)
|
|
Other time (%) = 0.0158346 (10.352)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1903 0 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
1904 1.272624e-08 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
Loop time of 0.00213504 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737963 -2213.33737963 -2213.33737963
|
|
Force two-norm initial, final = 0.004418 0.004418
|
|
Force max component initial, final = 0.000344123 0.000344123
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184584 (86.4545)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.714685)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000273943 (12.8308)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.2525 -2213.2525 -3392.9731 3392.9731
|
|
1810 0.04012873 -2213.2548 -2213.2548 -3392.8418 3392.8418
|
|
1820 0.26060709 -2213.2681 -2213.2681 -3390.9917 3390.9917
|
|
1830 0.0018542266 -2213.2959 -2213.2959 -3387.4161 3387.4161
|
|
1840 0.0015825886 -2213.3015 -2213.3015 -3388.0388 3388.0388
|
|
1850 0.07479077 -2213.3053 -2213.3053 -3386.8875 3386.8875
|
|
1860 0.007433788 -2213.3148 -2213.3148 -3386.1873 3386.1873
|
|
1870 0.11633727 -2213.3221 -2213.3221 -3384.4724 3384.4724
|
|
1880 0.0003904346 -2213.3248 -2213.3248 -3384.8651 3384.8651
|
|
1890 0.022596406 -2213.326 -2213.326 -3384.6219 3384.6219
|
|
1900 0.11331994 -2213.3331 -2213.3331 -3383.1101 3383.1101
|
|
1910 0.00063277789 -2213.3335 -2213.3335 -3383.784 3383.784
|
|
1920 0.011853547 -2213.3342 -2213.3342 -3383.6684 3383.6684
|
|
1930 0.00057884118 -2213.3361 -2213.3361 -3383.5406 3383.5406
|
|
1940 0.00094924321 -2213.3362 -2213.3362 -3383.5067 3383.5067
|
|
1950 0.0079965979 -2213.3367 -2213.3367 -3383.3914 3383.3914
|
|
1960 0.00053571345 -2213.3373 -2213.3373 -3383.4274 3383.4274
|
|
1966 0.00017303503 -2213.3373 -2213.3373 -3383.3997 3383.3997
|
|
Loop time of 0.164512 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25247143 -2213.33732764 -2213.33732898
|
|
Force two-norm initial, final = 0.721694 0.00839746
|
|
Force max component initial, final = 0.0962499 0.000577304
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.146635 (89.1331)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131702 (0.800565)
|
|
Outpt time (%) = 0.00106168 (0.64535)
|
|
Other time (%) = 0.0154986 (9.42098)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1966 0 -2213.3373 -2213.3373 -3383.4009 3383.4009
|
|
1967 4.5977419e-08 -2213.3373 -2213.3373 -3383.4009 3383.4009
|
|
Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732898 -2213.33732898 -2213.33732898
|
|
Force two-norm initial, final = 0.00839746 0.00839746
|
|
Force max component initial, final = 0.000577304 0.000577304
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (87.7233)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.43051e-05 (0.678273)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000244617 (11.5985)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
|
|
1760 0.025204823 -2213.234 -2213.234 -3384.698 3384.698
|
|
1770 0.22052009 -2213.2458 -2213.2458 -3390.9118 3390.9118
|
|
1780 0.74249429 -2213.2854 -2213.2854 -3382.9405 3382.9405
|
|
1790 0.052361354 -2213.3306 -2213.3306 -3382.4948 3382.4948
|
|
1800 0.024449513 -2213.332 -2213.332 -3382.9719 3382.9719
|
|
1810 0.00040642758 -2213.3354 -2213.3354 -3383.0359 3383.0359
|
|
1820 0.0012928518 -2213.3358 -2213.3358 -3383.7297 3383.7297
|
|
1830 0.0089163394 -2213.3363 -2213.3363 -3383.5515 3383.5515
|
|
1840 0.002685045 -2213.3364 -2213.3364 -3383.3509 3383.3509
|
|
1850 0.00085478901 -2213.3367 -2213.3367 -3383.4599 3383.4599
|
|
1860 0.00010393806 -2213.3369 -2213.3369 -3383.5075 3383.5075
|
|
1870 0.0001029537 -2213.337 -2213.337 -3383.4269 3383.4269
|
|
1880 0.0013158087 -2213.3371 -2213.3371 -3383.4224 3383.4224
|
|
1889 0.0045710286 -2213.3373 -2213.3373 -3383.3892 3383.3892
|
|
Loop time of 0.137774 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23252773 -2213.33729126 -2213.33732728
|
|
Force two-norm initial, final = 0.565454 0.00890102
|
|
Force max component initial, final = 0.0740596 0.000657619
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.122485 (88.9026)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00111914 (0.812299)
|
|
Outpt time (%) = 0.000871181 (0.632327)
|
|
Other time (%) = 0.013299 (9.65276)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1889 0 -2213.3373 -2213.3373 -3383.4206 3383.4206
|
|
1890 5.165696e-08 -2213.3373 -2213.3373 -3383.4206 3383.4206
|
|
1892 4.648822e-07 -2213.3373 -2213.3373 -3383.4204 3383.4204
|
|
Loop time of 0.00423717 on 1 procs for 3 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732728 -2213.33732729 -2213.3373273
|
|
Force two-norm initial, final = 0.00890102 0.00889509
|
|
Force max component initial, final = 0.000657619 0.000656958
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 3 3
|
|
|
|
Pair time (%) = 0.00370002 (87.3228)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 3.12328e-05 (0.737115)
|
|
Outpt time (%) = 7.48634e-05 (1.76682)
|
|
Other time (%) = 0.000431061 (10.1733)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.2985 -2213.2985 -3389.6701 3389.6701
|
|
1810 0.0074150489 -2213.299 -2213.299 -3389.4474 3389.4474
|
|
1820 0.06836189 -2213.3023 -2213.3023 -3387.4492 3387.4492
|
|
1830 0.00055606797 -2213.3159 -2213.3159 -3386.6283 3386.6283
|
|
1840 0.00067231252 -2213.3182 -2213.3182 -3385.4571 3385.4571
|
|
1850 0.039290753 -2213.3201 -2213.3201 -3385.5269 3385.5269
|
|
1860 0.0037498299 -2213.3252 -2213.3252 -3384.8189 3384.8189
|
|
1870 0.061394691 -2213.3291 -2213.3291 -3383.9445 3383.9445
|
|
1880 0.00020450381 -2213.3305 -2213.3305 -3384.2589 3384.2589
|
|
1890 0.01264336 -2213.3312 -2213.3312 -3384.0234 3384.0234
|
|
1900 0.057865332 -2213.335 -2213.335 -3383.2455 3383.2455
|
|
1910 0.00034063946 -2213.3352 -2213.3352 -3383.6266 3383.6266
|
|
1920 0.0065437977 -2213.3356 -2213.3356 -3383.5368 3383.5368
|
|
1930 0.00029901117 -2213.3367 -2213.3367 -3383.4668 3383.4668
|
|
1940 0.00053254013 -2213.3367 -2213.3367 -3383.4579 3383.4579
|
|
1950 0.0044267384 -2213.337 -2213.337 -3383.3992 3383.3992
|
|
1960 0.00027365754 -2213.3373 -2213.3373 -3383.4063 3383.4063
|
|
1966 9.8581973e-05 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
Loop time of 0.165069 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29853767 -2213.33735267 -2213.3373534
|
|
Force two-norm initial, final = 0.307551 0.0065144
|
|
Force max component initial, final = 0.0277577 0.000448096
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.146521 (88.7636)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132918 (0.805229)
|
|
Outpt time (%) = 0.00106645 (0.646061)
|
|
Other time (%) = 0.0161521 (9.78508)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1966 0 -2213.3374 -2213.3374 -3383.3974 3383.3974
|
|
1967 2.7669287e-08 -2213.3374 -2213.3374 -3383.3974 3383.3974
|
|
Loop time of 0.00226402 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373534 -2213.3373534 -2213.3373534
|
|
Force two-norm initial, final = 0.0065144 0.0065144
|
|
Force max component initial, final = 0.000448096 0.000448096
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198698 (87.7633)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.85966e-05 (0.821398)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000258446 (11.4153)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.2668 -2213.2668 -3393.1148 3393.1148
|
|
1860 0.017552406 -2213.2678 -2213.2678 -3392.8007 3392.8007
|
|
1870 0.1613475 -2213.2756 -2213.2756 -3389.769 3389.769
|
|
1880 0.0010324234 -2213.2989 -2213.2989 -3387.4415 3387.4415
|
|
1890 0.0010752243 -2213.3035 -2213.3035 -3386.8449 3386.8449
|
|
1900 0.068762718 -2213.3069 -2213.3069 -3386.5285 3386.5285
|
|
1910 0.006383362 -2213.3158 -2213.3158 -3385.805 3385.805
|
|
1920 0.10904557 -2213.3227 -2213.3227 -3384.2238 3384.2238
|
|
1930 0.00035441487 -2213.3253 -2213.3253 -3384.7308 3384.7308
|
|
1940 0.021837278 -2213.3265 -2213.3265 -3384.4376 3384.4376
|
|
1950 0.10633696 -2213.3333 -2213.3333 -3383.1016 3383.1016
|
|
1960 0.00058199171 -2213.3336 -2213.3336 -3383.7799 3383.7799
|
|
1970 0.011393868 -2213.3343 -2213.3343 -3383.6376 3383.6376
|
|
1980 0.00046398435 -2213.3362 -2213.3362 -3383.5206 3383.5206
|
|
1990 0.00090512449 -2213.3363 -2213.3363 -3383.5017 3383.5017
|
|
2000 0.0076502709 -2213.3368 -2213.3368 -3383.4006 3383.4006
|
|
2010 0.00019786742 -2213.3373 -2213.3373 -3383.4166 3383.4166
|
|
2016 6.9089059e-05 -2213.3373 -2213.3373 -3383.3988 3383.3988
|
|
Loop time of 0.164596 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26677965 -2213.33732955 -2213.33733051
|
|
Force two-norm initial, final = 0.471218 0.00826064
|
|
Force max component initial, final = 0.0964745 0.000531235
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.146545 (89.0334)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00133491 (0.811019)
|
|
Outpt time (%) = 0.0010705 (0.65038)
|
|
Other time (%) = 0.0156453 (9.50525)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2016 0 -2213.3373 -2213.3373 -3383.3993 3383.3993
|
|
2017 4.4491463e-08 -2213.3373 -2213.3373 -3383.3993 3383.3993
|
|
Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733051 -2213.33733051 -2213.33733051
|
|
Force two-norm initial, final = 0.00826064 0.00826064
|
|
Force max component initial, final = 0.000531235 0.000531235
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (89.597)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.831313)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197649 (9.57164)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.3045 -2213.3045 -3397.6576 3397.6576
|
|
1810 0.01240184 -2213.3053 -2213.3053 -3395.9868 3395.9868
|
|
1820 0.097623332 -2213.3106 -2213.3106 -3383.5387 3383.5387
|
|
1830 0.31549316 -2213.3275 -2213.3275 -3389.3029 3389.3029
|
|
1840 0.13923905 -2213.3332 -2213.3332 -3390.0499 3390.0499
|
|
1850 0.023912489 -2213.3348 -2213.3348 -3391.4 3391.4
|
|
1860 0.012577399 -2213.3367 -2213.3367 -3376.9672 3376.9672
|
|
1870 0.0030078096 -2213.3369 -2213.3369 -3386.2586 3386.2586
|
|
1880 0.0060066595 -2213.3372 -2213.3372 -3384.3934 3384.3934
|
|
1890 0.0032733884 -2213.3373 -2213.3373 -3384.68 3384.68
|
|
1900 0.00026579635 -2213.3373 -2213.3373 -3382.8367 3382.8367
|
|
1910 0.0015902034 -2213.3374 -2213.3374 -3383.1811 3383.1811
|
|
1920 0.0001485116 -2213.3374 -2213.3374 -3384.0295 3384.0295
|
|
1930 0.00025588353 -2213.3374 -2213.3374 -3382.9138 3382.9138
|
|
1940 6.8929502e-05 -2213.3374 -2213.3374 -3383.2115 3383.2115
|
|
1945 0.00019861972 -2213.3374 -2213.3374 -3383.3585 3383.3585
|
|
Loop time of 0.143782 on 1 procs for 145 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3045479 -2213.33737949 -2213.33738113
|
|
Force two-norm initial, final = 0.399574 0.00415008
|
|
Force max component initial, final = 0.0884404 0.000251327
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 145 145
|
|
|
|
Pair time (%) = 0.127975 (89.006)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00116253 (0.808535)
|
|
Outpt time (%) = 0.000937223 (0.651836)
|
|
Other time (%) = 0.0137076 (9.53362)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1945 0 -2213.3374 -2213.3374 -3383.3598 3383.3598
|
|
1946 1.1229531e-08 -2213.3374 -2213.3374 -3383.3598 3383.3598
|
|
Loop time of 0.00209117 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738113 -2213.33738113 -2213.33738113
|
|
Force two-norm initial, final = 0.00415008 0.00415008
|
|
Force max component initial, final = 0.000251327 0.000251327
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184608 (88.2796)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.820887)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000227928 (10.8996)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.3051 -2213.3051 -3384.6926 3384.6926
|
|
1860 0.019927417 -2213.3063 -2213.3063 -3384.5806 3384.5806
|
|
1870 0.15059392 -2213.3138 -2213.3138 -3383.6752 3383.6752
|
|
1880 0.000510399 -2213.3254 -2213.3254 -3385.0654 3385.0654
|
|
1890 0.00037462273 -2213.3273 -2213.3273 -3383.7563 3383.7563
|
|
1900 0.021018752 -2213.3283 -2213.3283 -3384.2147 3384.2147
|
|
1910 0.0020010964 -2213.331 -2213.331 -3383.845 3383.845
|
|
1920 0.032398142 -2213.333 -2213.333 -3383.4731 3383.4731
|
|
1930 2.1704658e-05 -2213.3357 -2213.3357 -3383.5402 3383.5402
|
|
1940 0.0034460325 -2213.3359 -2213.3359 -3383.5442 3383.5442
|
|
1950 0.018522153 -2213.3371 -2213.3371 -3383.3426 3383.3426
|
|
1960 0.00012355424 -2213.3373 -2213.3373 -3383.4334 3383.4334
|
|
1970 3.2225334e-05 -2213.3373 -2213.3373 -3383.3872 3383.3872
|
|
1980 8.1215261e-06 -2213.3373 -2213.3373 -3383.4048 3383.4048
|
|
1990 0.00012586437 -2213.3373 -2213.3373 -3383.391 3383.391
|
|
2000 1.204594e-06 -2213.3374 -2213.3374 -3383.3915 3383.3915
|
|
2010 5.4448922e-06 -2213.3374 -2213.3374 -3383.3984 3383.3984
|
|
2013 1.5105294e-05 -2213.3374 -2213.3374 -3383.3968 3383.3968
|
|
Loop time of 0.160246 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30513353 -2213.33737038 -2213.33737059
|
|
Force two-norm initial, final = 0.504994 0.00463989
|
|
Force max component initial, final = 0.0723078 0.000293799
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.14381 (89.7431)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00128865 (0.804171)
|
|
Outpt time (%) = 0.00109506 (0.683359)
|
|
Other time (%) = 0.0140526 (8.7694)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2013 0 -2213.3374 -2213.3374 -3383.3969 3383.3969
|
|
2014 1.4036669e-08 -2213.3374 -2213.3374 -3383.3969 3383.3969
|
|
Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737059 -2213.33737059 -2213.33737059
|
|
Force two-norm initial, final = 0.00463989 0.00463989
|
|
Force max component initial, final = 0.000293799 0.000293799
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (89.5393)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.762037)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000200272 (9.69865)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.2658 -2213.2658 -3391.3565 3391.3565
|
|
1910 0.0095034542 -2213.2664 -2213.2664 -3391.2067 3391.2067
|
|
1920 0.12073576 -2213.272 -2213.272 -3389.6525 3389.6525
|
|
1930 0.00071503779 -2213.2975 -2213.2975 -3388.6701 3388.6701
|
|
1940 0.0010517142 -2213.3016 -2213.3016 -3387.5877 3387.5877
|
|
1950 0.070362432 -2213.3051 -2213.3051 -3386.8026 3386.8026
|
|
1960 0.0040571733 -2213.3168 -2213.3168 -3385.4803 3385.4803
|
|
1970 0.0045754014 -2213.3183 -2213.3183 -3385.4718 3385.4718
|
|
1980 0.064140939 -2213.3221 -2213.3221 -3384.6549 3384.6549
|
|
1990 0.20415121 -2213.3361 -2213.3361 -3382.0288 3382.0288
|
|
2000 0.00091939075 -2213.3362 -2213.3362 -3383.4294 3383.4294
|
|
2010 0.0005722187 -2213.3363 -2213.3363 -3383.4374 3383.4374
|
|
2020 0.005977161 -2213.3366 -2213.3366 -3383.4107 3383.4107
|
|
2030 7.1024211e-05 -2213.3373 -2213.3373 -3383.4139 3383.4139
|
|
2040 0.00016414029 -2213.3373 -2213.3373 -3383.4144 3383.4144
|
|
2050 0.0012006038 -2213.3374 -2213.3374 -3383.391 3383.391
|
|
2060 3.7650524e-06 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
2070 1.637549e-06 -2213.3374 -2213.3374 -3383.3881 3383.3881
|
|
2074 5.8400518e-06 -2213.3374 -2213.3374 -3383.3888 3383.3888
|
|
Loop time of 0.171851 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26583145 -2213.3373838 -2213.33738387
|
|
Force two-norm initial, final = 0.342059 0.00247708
|
|
Force max component initial, final = 0.0408205 0.000166626
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.154495 (89.9003)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140834 (0.819512)
|
|
Outpt time (%) = 0.00114322 (0.665238)
|
|
Other time (%) = 0.0148048 (8.61493)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2074 0 -2213.3374 -2213.3374 -3383.3889 3383.3889
|
|
2075 4.0006204e-09 -2213.3374 -2213.3374 -3383.3889 3383.3889
|
|
Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738387 -2213.33738387 -2213.33738387
|
|
Force two-norm initial, final = 0.00247708 0.00247708
|
|
Force max component initial, final = 0.000166626 0.000166626
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018487 (87.0747)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.763616)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000258207 (12.1617)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.2261 -2213.2261 -3403.6123 3403.6123
|
|
1860 0.019648474 -2213.2273 -2213.2273 -3401.8829 3401.8829
|
|
1870 0.1989657 -2213.2371 -2213.2371 -3388.3504 3388.3504
|
|
1880 0.84232444 -2213.2841 -2213.2841 -3389.3362 3389.3362
|
|
1890 0.17206148 -2213.3304 -2213.3304 -3389.2989 3389.2989
|
|
1900 0.00014896141 -2213.3319 -2213.3319 -3389.5524 3389.5524
|
|
1910 0.014808536 -2213.3328 -2213.3328 -3383.084 3383.084
|
|
1920 0.0501331 -2213.3357 -2213.3357 -3386.5783 3386.5783
|
|
1930 0.0041487287 -2213.3364 -2213.3364 -3384.0796 3384.0796
|
|
1940 5.4917465e-06 -2213.3367 -2213.3367 -3383.7474 3383.7474
|
|
1950 0.00094691365 -2213.3367 -2213.3367 -3383.3894 3383.3894
|
|
1960 0.0055158502 -2213.3371 -2213.3371 -3383.4847 3383.4847
|
|
1970 1.0289209e-05 -2213.3373 -2213.3373 -3382.7849 3382.7849
|
|
1975 0.00024069512 -2213.3374 -2213.3374 -3383.3979 3383.3979
|
|
Loop time of 0.127987 on 1 procs for 125 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.22614685 -2213.33734926 -2213.33735061
|
|
Force two-norm initial, final = 0.498302 0.00686804
|
|
Force max component initial, final = 0.055075 0.000486249
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 125 125
|
|
|
|
Pair time (%) = 0.110608 (86.4214)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000992298 (0.775312)
|
|
Outpt time (%) = 0.000801563 (0.626285)
|
|
Other time (%) = 0.0155849 (12.177)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1975 0 -2213.3374 -2213.3374 -3383.3996 3383.3996
|
|
1976 3.0754904e-08 -2213.3374 -2213.3374 -3383.3996 3383.3996
|
|
Loop time of 0.00218201 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735061 -2213.33735061 -2213.33735061
|
|
Force two-norm initial, final = 0.00686804 0.00686804
|
|
Force max component initial, final = 0.000486249 0.000486249
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018518 (84.8667)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.73208)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000314236 (14.4012)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
|
|
1910 0.089626404 -2213.2851 -2213.2851 -3384.0489 3384.0489
|
|
1920 0.33066323 -2213.3039 -2213.3039 -3386.6992 3386.6992
|
|
1930 0.0045924191 -2213.3173 -2213.3173 -3384.0985 3384.0985
|
|
1940 0.0031678965 -2213.3234 -2213.3234 -3386.8539 3386.8539
|
|
1950 0.035477892 -2213.3256 -2213.3256 -3385.1171 3385.1171
|
|
1960 0.13932849 -2213.3331 -2213.3331 -3381.8666 3381.8666
|
|
1970 0.0034568294 -2213.334 -2213.334 -3383.9591 3383.9591
|
|
1980 0.012989332 -2213.3347 -2213.3347 -3383.3826 3383.3826
|
|
1990 0.0063437295 -2213.3354 -2213.3354 -3383.5383 3383.5383
|
|
2000 0.0027281146 -2213.3356 -2213.3356 -3383.606 3383.606
|
|
2010 0.011071097 -2213.3362 -2213.3362 -3383.2805 3383.2805
|
|
2020 4.590103e-05 -2213.3368 -2213.3368 -3383.3069 3383.3069
|
|
2030 1.9363198e-05 -2213.3369 -2213.3369 -3383.4824 3383.4824
|
|
2040 0.00060513081 -2213.3369 -2213.3369 -3383.4225 3383.4225
|
|
2050 0.0036319668 -2213.3371 -2213.3371 -3383.4186 3383.4186
|
|
2060 1.6181813e-05 -2213.3373 -2213.3373 -3383.3528 3383.3528
|
|
2065 0.0003602307 -2213.3373 -2213.3373 -3383.3899 3383.3899
|
|
Loop time of 0.167044 on 1 procs for 165 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27987897 -2213.3373475 -2213.33734994
|
|
Force two-norm initial, final = 1.09634 0.00731226
|
|
Force max component initial, final = 0.107427 0.000555597
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 165 165
|
|
|
|
Pair time (%) = 0.14555 (87.1331)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132775 (0.794853)
|
|
Outpt time (%) = 0.00106931 (0.640135)
|
|
Other time (%) = 0.0190964 (11.4319)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2065 0 -2213.3373 -2213.3373 -3383.3924 3383.3924
|
|
2066 3.4862007e-08 -2213.3373 -2213.3373 -3383.3924 3383.3924
|
|
Loop time of 0.002244 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734994 -2213.33734994 -2213.33734994
|
|
Force two-norm initial, final = 0.00731226 0.00731226
|
|
Force max component initial, final = 0.000555597 0.000555597
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (82.4904)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.743731)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000376225 (16.7658)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2898 -2213.2898 -3389.0679 3389.0679
|
|
1960 0.015740541 -2213.2908 -2213.2908 -3388.929 3388.929
|
|
1970 0.14412877 -2213.2977 -2213.2977 -3387.5428 3387.5428
|
|
1980 0.00059745705 -2213.3138 -2213.3138 -3386.6081 3386.6081
|
|
1990 0.0012533432 -2213.3161 -2213.3161 -3386.3579 3386.3579
|
|
2000 0.042131022 -2213.3184 -2213.3184 -3385.8057 3385.8057
|
|
2010 0.19619317 -2213.3307 -2213.3307 -3382.6501 3382.6501
|
|
2020 0.00093637018 -2213.3312 -2213.3312 -3383.9804 3383.9804
|
|
2030 0.019056479 -2213.3324 -2213.3324 -3383.8253 3383.8253
|
|
2040 0.0048699874 -2213.3336 -2213.3336 -3383.7934 3383.7934
|
|
2050 0.00050392356 -2213.3348 -2213.3348 -3383.6443 3383.6443
|
|
2060 0.012045487 -2213.3356 -2213.3356 -3383.5095 3383.5095
|
|
2070 8.9288041e-06 -2213.3367 -2213.3367 -3383.4637 3383.4637
|
|
2080 0.0014557993 -2213.3368 -2213.3368 -3383.4486 3383.4486
|
|
2090 0.0070111422 -2213.3373 -2213.3373 -3383.3623 3383.3623
|
|
2100 2.2249991e-05 -2213.3374 -2213.3374 -3383.4019 3383.4019
|
|
2102 4.7788799e-05 -2213.3374 -2213.3374 -3383.3979 3383.3979
|
|
Loop time of 0.153871 on 1 procs for 152 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28983178 -2213.33735952 -2213.33736003
|
|
Force two-norm initial, final = 0.445414 0.00583668
|
|
Force max component initial, final = 0.105566 0.00038073
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 152 152
|
|
|
|
Pair time (%) = 0.134573 (87.4586)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00121737 (0.791159)
|
|
Outpt time (%) = 0.000993013 (0.645354)
|
|
Other time (%) = 0.0170872 (11.1049)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2102 0 -2213.3374 -2213.3374 -3383.3982 3383.3982
|
|
2103 2.2211645e-08 -2213.3374 -2213.3374 -3383.3982 3383.3982
|
|
Loop time of 0.002069 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736003 -2213.33736003 -2213.33736003
|
|
Force two-norm initial, final = 0.00583668 0.00583668
|
|
Force max component initial, final = 0.00038073 0.00038073
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.4676)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.829684)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000200748 (9.7027)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2064 -2213.2064 -3397.8372 3397.8372
|
|
2010 0.058694105 -2213.2099 -2213.2099 -3397.3947 3397.3947
|
|
2020 0.44626482 -2213.232 -2213.232 -3392.9321 3392.9321
|
|
2030 0.0020669477 -2213.2725 -2213.2725 -3388.6743 3388.6743
|
|
2040 0.0019009868 -2213.2811 -2213.2811 -3389.2851 3389.2851
|
|
2050 0.11545229 -2213.2868 -2213.2868 -3388.2087 3388.2087
|
|
2060 0.011280905 -2213.3016 -2213.3016 -3387.3489 3387.3489
|
|
2070 0.1828866 -2213.3132 -2213.3132 -3384.6914 3384.6914
|
|
2080 0.00061742364 -2213.3175 -2213.3175 -3385.5052 3385.5052
|
|
2090 0.035713059 -2213.3194 -2213.3194 -3385.0821 3385.0821
|
|
2100 0.17997475 -2213.3307 -2213.3307 -3382.8772 3382.8772
|
|
2110 0.00076084203 -2213.3365 -2213.3365 -3383.4444 3383.4444
|
|
2120 0.00026712017 -2213.3367 -2213.3367 -3383.4176 3383.4176
|
|
2130 4.7491652e-05 -2213.3367 -2213.3367 -3383.4451 3383.4451
|
|
2140 0.0010166969 -2213.3368 -2213.3368 -3383.4228 3383.4228
|
|
2150 0.0052962841 -2213.3371 -2213.3371 -3383.3775 3383.3775
|
|
2160 6.7349958e-06 -2213.3373 -2213.3373 -3383.3972 3383.3972
|
|
2170 0.00020707206 -2213.3373 -2213.3373 -3383.4096 3383.4096
|
|
2171 0.00026470174 -2213.3373 -2213.3373 -3383.4038 3383.4038
|
|
Loop time of 0.166176 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.20642055 -2213.33733513 -2213.33733853
|
|
Force two-norm initial, final = 0.866312 0.00767077
|
|
Force max component initial, final = 0.239549 0.000486095
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.151045 (90.8943)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136709 (0.822677)
|
|
Outpt time (%) = 0.00114083 (0.686521)
|
|
Other time (%) = 0.0126235 (7.59649)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2171 0 -2213.3373 -2213.3373 -3383.4057 3383.4057
|
|
2172 3.8364289e-08 -2213.3373 -2213.3373 -3383.4057 3383.4057
|
|
Loop time of 0.00206709 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733853 -2213.33733853 -2213.33733853
|
|
Force two-norm initial, final = 0.00767077 0.00767077
|
|
Force max component initial, final = 0.000486095 0.000486095
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (89.4464)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.818916)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000201225 (9.73472)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2905 -2213.2905 -3385.4857 3385.4857
|
|
2060 0.024866517 -2213.292 -2213.292 -3385.8899 3385.8899
|
|
2070 0.12856367 -2213.2988 -2213.2988 -3388.6205 3388.6205
|
|
2080 0.0013701182 -2213.3148 -2213.3148 -3385.1444 3385.1444
|
|
2090 0.0016507598 -2213.3175 -2213.3175 -3386.9226 3386.9226
|
|
2100 0.039521767 -2213.3196 -2213.3196 -3385.497 3385.497
|
|
2110 0.1889995 -2213.3311 -2213.3311 -3382.4598 3382.4598
|
|
2120 0.001589989 -2213.3318 -2213.3318 -3384.1324 3384.1324
|
|
2130 0.017933497 -2213.3328 -2213.3328 -3383.6687 3383.6687
|
|
2140 0.0054005369 -2213.334 -2213.334 -3383.715 3383.715
|
|
2150 0.0027041465 -2213.3342 -2213.3342 -3383.7285 3383.7285
|
|
2160 0.020018239 -2213.3354 -2213.3354 -3383.423 3383.423
|
|
2170 0.0096512154 -2213.3372 -2213.3372 -3383.3192 3383.3192
|
|
2180 3.1747412e-05 -2213.3372 -2213.3372 -3383.3697 3383.3697
|
|
2190 1.0424964e-06 -2213.3372 -2213.3372 -3383.411 3383.411
|
|
2200 0.00013536919 -2213.3372 -2213.3372 -3383.4022 3383.4022
|
|
2210 0.00086381013 -2213.3373 -2213.3373 -3383.3997 3383.3997
|
|
2213 0.001340545 -2213.3373 -2213.3373 -3383.3883 3383.3883
|
|
Loop time of 0.158593 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29054963 -2213.33730753 -2213.33732022
|
|
Force two-norm initial, final = 0.574041 0.00992459
|
|
Force max component initial, final = 0.0611461 0.000760176
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.143828 (90.6901)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00129509 (0.816612)
|
|
Outpt time (%) = 0.00107074 (0.675148)
|
|
Other time (%) = 0.012399 (7.8181)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2213 0 -2213.3373 -2213.3373 -3383.3975 3383.3975
|
|
2214 6.4220584e-08 -2213.3373 -2213.3373 -3383.3975 3383.3975
|
|
Loop time of 0.0020709 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732022 -2213.33732022 -2213.33732022
|
|
Force two-norm initial, final = 0.00992459 0.00992459
|
|
Force max component initial, final = 0.000760176 0.000760176
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186205 (89.9148)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.736818)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000193596 (9.34838)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
|
|
1960 0.040506504 -2213.2588 -2213.2588 -3396.7688 3396.7688
|
|
1970 0.2394881 -2213.2706 -2213.2706 -3387.8722 3387.8722
|
|
1980 0.49345765 -2213.2966 -2213.2966 -3388.9512 3388.9512
|
|
1990 0.00029134554 -2213.3162 -2213.3162 -3385.5908 3385.5908
|
|
2000 0.043013354 -2213.3185 -2213.3185 -3385.1356 3385.1356
|
|
2010 0.16643959 -2213.3296 -2213.3296 -3382.2852 3382.2852
|
|
2020 0.030629454 -2213.3316 -2213.3316 -3384.4515 3384.4515
|
|
2030 0.00014376353 -2213.3331 -2213.3331 -3383.907 3383.907
|
|
2040 0.007819578 -2213.3335 -2213.3335 -3383.7675 3383.7675
|
|
2050 0.039034592 -2213.3359 -2213.3359 -3383.276 3383.276
|
|
2060 0.00036472922 -2213.336 -2213.336 -3383.5288 3383.5288
|
|
2070 0.0052435844 -2213.3363 -2213.3363 -3383.4697 3383.4697
|
|
2080 8.2945575e-05 -2213.3373 -2213.3373 -3383.4046 3383.4046
|
|
2090 0.0003900523 -2213.3373 -2213.3373 -3383.4014 3383.4014
|
|
2100 0.00010993361 -2213.3373 -2213.3373 -3383.4025 3383.4025
|
|
2110 3.1948586e-05 -2213.3373 -2213.3373 -3383.4027 3383.4027
|
|
2115 0.00012021529 -2213.3373 -2213.3373 -3383.4019 3383.4019
|
|
Loop time of 0.158331 on 1 procs for 165 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25647359 -2213.33730387 -2213.33730537
|
|
Force two-norm initial, final = 0.728571 0.00995536
|
|
Force max component initial, final = 0.0742721 0.000711315
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 165 165
|
|
|
|
Pair time (%) = 0.145114 (91.6526)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00130916 (0.826848)
|
|
Outpt time (%) = 0.00107002 (0.675814)
|
|
Other time (%) = 0.0108373 (6.84473)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2115 0 -2213.3373 -2213.3373 -3383.4027 3383.4027
|
|
2116 6.4619318e-08 -2213.3373 -2213.3373 -3383.4027 3383.4027
|
|
Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33730537 -2213.33730537 -2213.33730537
|
|
Force two-norm initial, final = 0.00995536 0.00995536
|
|
Force max component initial, final = 0.000711315 0.000711315
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185704 (89.9319)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.785129)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000191689 (9.28299)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2902 -2213.2902 -3394.6352 3394.6352
|
|
2010 0.015879888 -2213.2912 -2213.2912 -3393.9014 3393.9014
|
|
2020 0.1607254 -2213.2987 -2213.2987 -3387.7948 3387.7948
|
|
2030 0.38894102 -2213.3223 -2213.3223 -3386.7467 3386.7467
|
|
2040 0.0001599369 -2213.3302 -2213.3302 -3385.5048 3385.5048
|
|
2050 0.020043738 -2213.3312 -2213.3312 -3383.5996 3383.5996
|
|
2060 0.0074668086 -2213.3316 -2213.3316 -3384.1366 3384.1366
|
|
2070 0.038310662 -2213.334 -2213.334 -3383.0872 3383.0872
|
|
2080 2.1325365e-05 -2213.3354 -2213.3354 -3383.5773 3383.5773
|
|
2090 0.0034632109 -2213.3356 -2213.3356 -3383.5753 3383.5753
|
|
2100 0.01667728 -2213.3367 -2213.3367 -3383.3739 3383.3739
|
|
2110 0.00017332052 -2213.3367 -2213.3367 -3383.4761 3383.4761
|
|
2120 0.0024815606 -2213.3369 -2213.3369 -3383.4354 3383.4354
|
|
2130 4.4808433e-05 -2213.3373 -2213.3373 -3383.4105 3383.4105
|
|
2140 0.00014486296 -2213.3373 -2213.3373 -3383.4004 3383.4004
|
|
2150 5.1941141e-05 -2213.3373 -2213.3373 -3383.3963 3383.3963
|
|
2159 1.2020954e-05 -2213.3373 -2213.3373 -3383.3961 3383.3961
|
|
Loop time of 0.153497 on 1 procs for 159 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2902385 -2213.33734299 -2213.33734318
|
|
Force two-norm initial, final = 0.448253 0.00743272
|
|
Force max component initial, final = 0.0537995 0.000485702
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 159 159
|
|
|
|
Pair time (%) = 0.140286 (91.3936)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00128794 (0.839064)
|
|
Outpt time (%) = 0.000988245 (0.64382)
|
|
Other time (%) = 0.0109344 (7.1235)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2159 0 -2213.3373 -2213.3373 -3383.3962 3383.3962
|
|
2160 3.6020094e-08 -2213.3373 -2213.3373 -3383.3962 3383.3962
|
|
Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734318 -2213.33734318 -2213.33734318
|
|
Force two-norm initial, final = 0.00743272 0.00743272
|
|
Force max component initial, final = 0.000485702 0.000485702
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00197911 (90.0814)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 2.02656e-05 (0.922409)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197649 (8.9962)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.29 -2213.29 -3393.8152 3393.8152
|
|
2060 0.016724271 -2213.291 -2213.291 -3393.1887 3393.1887
|
|
2070 0.17198414 -2213.299 -2213.299 -3387.9014 3387.9014
|
|
2080 0.39037249 -2213.3222 -2213.3222 -3385.8897 3385.8897
|
|
2090 0.00012587607 -2213.33 -2213.33 -3385.4703 3385.4703
|
|
2100 4.2610106e-05 -2213.3308 -2213.3308 -3384.0606 3384.0606
|
|
2110 0.0074153598 -2213.3312 -2213.3312 -3384.2263 3384.2263
|
|
2120 0.04245497 -2213.3338 -2213.3338 -3383.2847 3383.2847
|
|
2130 0.0016008389 -2213.3366 -2213.3366 -3383.3461 3383.3461
|
|
2140 0.0020527926 -2213.3367 -2213.3367 -3383.4347 3383.4347
|
|
2150 1.823619e-05 -2213.3372 -2213.3372 -3383.5102 3383.5102
|
|
2160 0.00012380578 -2213.3372 -2213.3372 -3383.4027 3383.4027
|
|
2170 0.0011065283 -2213.3373 -2213.3373 -3383.3736 3383.3736
|
|
2180 6.4486143e-06 -2213.3373 -2213.3373 -3383.4108 3383.4108
|
|
2190 0.00020049891 -2213.3373 -2213.3373 -3383.3988 3383.3988
|
|
2200 0.0011707899 -2213.3373 -2213.3373 -3383.3834 3383.3834
|
|
2210 2.3298176e-06 -2213.3374 -2213.3374 -3383.3922 3383.3922
|
|
2212 6.5112381e-06 -2213.3374 -2213.3374 -3383.3942 3383.3942
|
|
Loop time of 0.156413 on 1 procs for 162 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29001156 -2213.33737777 -2213.33737789
|
|
Force two-norm initial, final = 0.458918 0.00373476
|
|
Force max component initial, final = 0.0754693 0.000259341
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 162 162
|
|
|
|
Pair time (%) = 0.142739 (91.2578)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00130677 (0.835462)
|
|
Outpt time (%) = 0.00107312 (0.686082)
|
|
Other time (%) = 0.0112941 (7.2207)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2212 0 -2213.3374 -2213.3374 -3383.3942 3383.3942
|
|
2213 9.0944041e-09 -2213.3374 -2213.3374 -3383.3942 3383.3942
|
|
Loop time of 0.00206614 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737789 -2213.33737789 -2213.33737789
|
|
Force two-norm initial, final = 0.00373476 0.00373476
|
|
Force max component initial, final = 0.000259341 0.000259341
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184774 (89.43)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.819294)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000201464 (9.75075)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2010 0.015287374 -2213.2807 -2213.2807 -3389.1731 3389.1731
|
|
2020 0.12719165 -2213.2872 -2213.2872 -3388.2843 3388.2843
|
|
2030 0.39437478 -2213.3089 -2213.3089 -3383.5969 3383.5969
|
|
2040 0.1062949 -2213.3342 -2213.3342 -3381.9908 3381.9908
|
|
2050 0.00013239722 -2213.3351 -2213.3351 -3383.1289 3383.1289
|
|
2060 0.0058314991 -2213.3354 -2213.3354 -3383.4539 3383.4539
|
|
2070 0.020230399 -2213.3366 -2213.3366 -3383.2446 3383.2446
|
|
2080 9.4351858e-05 -2213.3371 -2213.3371 -3383.8896 3383.8896
|
|
2090 9.0990323e-05 -2213.3372 -2213.3372 -3383.3957 3383.3957
|
|
2100 0.0011842081 -2213.3372 -2213.3372 -3383.5394 3383.5394
|
|
2110 0.00010201123 -2213.3373 -2213.3373 -3383.4133 3383.4133
|
|
2120 1.7303358e-06 -2213.3373 -2213.3373 -3383.3949 3383.3949
|
|
2130 0.00013200108 -2213.3374 -2213.3374 -3383.4241 3383.4241
|
|
2132 0.00020637247 -2213.3374 -2213.3374 -3383.4025 3383.4025
|
|
Loop time of 0.127275 on 1 procs for 132 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27981778 -2213.33735867 -2213.33736105
|
|
Force two-norm initial, final = 0.442343 0.00621834
|
|
Force max component initial, final = 0.046303 0.000534912
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 132 132
|
|
|
|
Pair time (%) = 0.116259 (91.345)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00105691 (0.830414)
|
|
Outpt time (%) = 0.000874281 (0.686923)
|
|
Other time (%) = 0.00908446 (7.13767)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2132 0 -2213.3374 -2213.3374 -3383.4039 3383.4039
|
|
2133 2.5211464e-08 -2213.3374 -2213.3374 -3383.4039 3383.4039
|
|
Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736105 -2213.33736105 -2213.33736105
|
|
Force two-norm initial, final = 0.00621834 0.00621834
|
|
Force max component initial, final = 0.000534912 0.000534912
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184584 (88.9578)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.815811)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000212193 (10.2264)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2902 -2213.2902 -3394.0514 3394.0514
|
|
2060 0.016521286 -2213.2911 -2213.2911 -3393.391 3393.391
|
|
2070 0.15172671 -2213.2988 -2213.2988 -3388.054 3388.054
|
|
2080 0.43501419 -2213.3225 -2213.3225 -3385.506 3385.506
|
|
2090 0.145329 -2213.3311 -2213.3311 -3382.6755 3382.6755
|
|
2100 0.0003184491 -2213.3333 -2213.3333 -3382.9655 3382.9655
|
|
2110 0.01382013 -2213.3341 -2213.3341 -3381.9062 3381.9062
|
|
2120 0.04761732 -2213.3369 -2213.3369 -3382.9424 3382.9424
|
|
2130 0.00017456703 -2213.3368 -2213.3368 -3383.8465 3383.8465
|
|
2140 0.0051783429 -2213.3371 -2213.3371 -3383.7574 3383.7574
|
|
2150 0.00022324228 -2213.3373 -2213.3373 -3383.4658 3383.4658
|
|
2159 7.5634761e-05 -2213.3374 -2213.3374 -3383.4567 3383.4567
|
|
Loop time of 0.108775 on 1 procs for 109 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29017544 -2213.33734953 -2213.33735054
|
|
Force two-norm initial, final = 0.457325 0.00971846
|
|
Force max component initial, final = 0.0722144 0.00139611
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 109 109
|
|
|
|
Pair time (%) = 0.096662 (88.8641)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000888109 (0.816463)
|
|
Outpt time (%) = 0.000663996 (0.61043)
|
|
Other time (%) = 0.010561 (9.70901)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2159 0 -2213.3374 -2213.3374 -3383.4572 3383.4572
|
|
2160 6.1580588e-08 -2213.3374 -2213.3374 -3383.4572 3383.4572
|
|
Loop time of 0.00225902 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735054 -2213.33735054 -2213.33735054
|
|
Force two-norm initial, final = 0.00971846 0.00971846
|
|
Force max component initial, final = 0.00139611 0.00139611
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198412 (87.8311)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.717678)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000258684 (11.4512)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2888 -2213.2888 -3392.2863 3392.2863
|
|
2110 0.018351787 -2213.2899 -2213.2899 -3391.8863 3391.8863
|
|
2120 0.16673959 -2213.2983 -2213.2983 -3388.463 3388.463
|
|
2130 0.44746811 -2213.3222 -2213.3222 -3384.0419 3384.0419
|
|
2140 0.10973082 -2213.3307 -2213.3307 -3381.8882 3381.8882
|
|
2150 0.00027283756 -2213.3333 -2213.3333 -3382.6679 3382.6679
|
|
2160 0.013362251 -2213.3341 -2213.3341 -3382.0389 3382.0389
|
|
2170 0.047242147 -2213.3369 -2213.3369 -3382.8151 3382.8151
|
|
2180 0.00014951522 -2213.3368 -2213.3368 -3383.8073 3383.8073
|
|
2190 0.0051231429 -2213.3371 -2213.3371 -3383.8024 3383.8024
|
|
2200 0.0001228109 -2213.3373 -2213.3373 -3383.4663 3383.4663
|
|
2208 4.8713947e-05 -2213.3373 -2213.3373 -3383.4582 3383.4582
|
|
Loop time of 0.106915 on 1 procs for 108 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28880437 -2213.33734898 -2213.33734974
|
|
Force two-norm initial, final = 0.481723 0.00993599
|
|
Force max component initial, final = 0.0941874 0.00138326
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 108 108
|
|
|
|
Pair time (%) = 0.0954754 (89.3003)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000880003 (0.823087)
|
|
Outpt time (%) = 0.000665188 (0.622165)
|
|
Other time (%) = 0.00989437 (9.25443)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2208 0 -2213.3373 -2213.3373 -3383.4585 3383.4585
|
|
2209 6.4368123e-08 -2213.3373 -2213.3373 -3383.4585 3383.4585
|
|
Loop time of 0.00212502 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734974 -2213.33734974 -2213.33734974
|
|
Force two-norm initial, final = 0.00993599 0.00993599
|
|
Force max component initial, final = 0.00138326 0.00138326
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (87.019)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.718052)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000260592 (12.263)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2060 0.01160423 -2213.2728 -2213.2728 -3386.562 3386.562
|
|
2070 0.11206977 -2213.2788 -2213.2788 -3386.8284 3386.8284
|
|
2080 0.52404171 -2213.3065 -2213.3065 -3380.6879 3380.6879
|
|
2090 0.037010174 -2213.3344 -2213.3344 -3383.6935 3383.6935
|
|
2100 3.9092643e-05 -2213.3351 -2213.3351 -3384.2058 3384.2058
|
|
2110 0.0052817627 -2213.3354 -2213.3354 -3384.5542 3384.5542
|
|
2120 0.022382237 -2213.3368 -2213.3368 -3383.2747 3383.2747
|
|
2130 7.3895599e-05 -2213.3371 -2213.3371 -3383.276 3383.276
|
|
2140 0.0010277598 -2213.3371 -2213.3371 -3383.5065 3383.5065
|
|
2150 0.00022229952 -2213.3373 -2213.3373 -3383.5876 3383.5876
|
|
2160 0.00015187752 -2213.3373 -2213.3373 -3383.3892 3383.3892
|
|
2168 0.00042712318 -2213.3373 -2213.3373 -3383.4033 3383.4033
|
|
Loop time of 0.116941 on 1 procs for 118 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27206662 -2213.33733043 -2213.33733486
|
|
Force two-norm initial, final = 0.382241 0.00862234
|
|
Force max component initial, final = 0.0342369 0.000661753
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 118 118
|
|
|
|
Pair time (%) = 0.104205 (89.1092)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000966072 (0.826119)
|
|
Outpt time (%) = 0.000736237 (0.62958)
|
|
Other time (%) = 0.0110335 (9.43513)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2168 0 -2213.3373 -2213.3373 -3383.4063 3383.4063
|
|
2169 4.8472921e-08 -2213.3373 -2213.3373 -3383.4063 3383.4063
|
|
Loop time of 0.00209212 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733486 -2213.33733486 -2213.33733486
|
|
Force two-norm initial, final = 0.00862234 0.00862234
|
|
Force max component initial, final = 0.000661753 0.000661753
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185084 (88.4672)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.763533)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000225306 (10.7692)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2998 -2213.2998 -3387.8305 3387.8305
|
|
2110 0.019250577 -2213.3009 -2213.3009 -3387.7081 3387.7081
|
|
2120 0.11643434 -2213.3073 -2213.3073 -3386.4826 3386.4826
|
|
2130 0.29024523 -2213.3217 -2213.3217 -3383.7253 3383.7253
|
|
2140 0.32602972 -2213.334 -2213.334 -3380.6174 3380.6174
|
|
2150 0.00024100236 -2213.3355 -2213.3355 -3382.9846 3382.9846
|
|
2160 0.0066576558 -2213.3359 -2213.3359 -3383.0472 3383.0472
|
|
2170 0.020980789 -2213.337 -2213.337 -3383.1393 3383.1393
|
|
2180 0.00017338975 -2213.337 -2213.337 -3383.3244 3383.3244
|
|
2190 0.0011505825 -2213.3371 -2213.3371 -3383.381 3383.381
|
|
2200 0.00020950687 -2213.3373 -2213.3373 -3383.4158 3383.4158
|
|
2210 0.00019551294 -2213.3373 -2213.3373 -3383.3981 3383.3981
|
|
2220 0.00064855781 -2213.3373 -2213.3373 -3383.4007 3383.4007
|
|
2224 0.0011824862 -2213.3374 -2213.3374 -3383.3651 3383.3651
|
|
Loop time of 0.124166 on 1 procs for 124 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29978933 -2213.33733555 -2213.33735038
|
|
Force two-norm initial, final = 0.501882 0.00838399
|
|
Force max component initial, final = 0.0831584 0.000680969
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 124 124
|
|
|
|
Pair time (%) = 0.110826 (89.2561)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00101423 (0.816836)
|
|
Outpt time (%) = 0.000810146 (0.65247)
|
|
Other time (%) = 0.0115159 (9.27456)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2224 0 -2213.3374 -2213.3374 -3383.3732 3383.3732
|
|
2225 4.5830012e-08 -2213.3374 -2213.3374 -3383.3732 3383.3732
|
|
Loop time of 0.00209999 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735038 -2213.33735038 -2213.33735038
|
|
Force two-norm initial, final = 0.00838399 0.00838399
|
|
Force max component initial, final = 0.000680969 0.000680969
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (88.045)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.806085)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000234127 (11.149)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2996 -2213.2996 -3383.6945 3383.6945
|
|
2160 0.021937088 -2213.3009 -2213.3009 -3384.2223 3384.2223
|
|
2170 0.11383147 -2213.3072 -2213.3072 -3387.7618 3387.7618
|
|
2180 0.2916579 -2213.3223 -2213.3223 -3381.8602 3381.8602
|
|
2190 0.10387698 -2213.3342 -2213.3342 -3382.4392 3382.4392
|
|
2200 0.01250602 -2213.335 -2213.335 -3382.1049 3382.1049
|
|
2210 0.0017422286 -2213.336 -2213.336 -3382.066 3382.066
|
|
2220 0.0030460985 -2213.3368 -2213.3368 -3383.6807 3383.6807
|
|
2230 0.0061309161 -2213.337 -2213.337 -3383.7329 3383.7329
|
|
2240 7.4538963e-06 -2213.3372 -2213.3372 -3383.5244 3383.5244
|
|
2250 0.00046635195 -2213.3372 -2213.3372 -3383.3277 3383.3277
|
|
2260 0.0018328018 -2213.3373 -2213.3373 -3383.1554 3383.1554
|
|
2270 0.00055143949 -2213.3373 -2213.3373 -3383.1301 3383.1301
|
|
2273 0.0013277379 -2213.3374 -2213.3374 -3383.3847 3383.3847
|
|
Loop time of 0.122513 on 1 procs for 123 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2995822 -2213.3373738 -2213.33737864
|
|
Force two-norm initial, final = 0.539456 0.00478275
|
|
Force max component initial, final = 0.0621745 0.000575593
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 123 123
|
|
|
|
Pair time (%) = 0.108962 (88.9388)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000967979 (0.790103)
|
|
Outpt time (%) = 0.000810862 (0.661857)
|
|
Other time (%) = 0.0117726 (9.60929)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2273 0 -2213.3374 -2213.3374 -3383.3938 3383.3938
|
|
2274 1.4914366e-08 -2213.3374 -2213.3374 -3383.3938 3383.3938
|
|
Loop time of 0.00209689 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737864 -2213.33737864 -2213.33737864
|
|
Force two-norm initial, final = 0.00478275 0.00478275
|
|
Force max component initial, final = 0.000575593 0.000575593
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184965 (88.2092)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.795907)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000230551 (10.9949)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.292 -2213.292 -3387.1766 3387.1766
|
|
2110 0.010800314 -2213.2926 -2213.2926 -3387.111 3387.111
|
|
2120 0.090877514 -2213.2977 -2213.2977 -3386.5093 3386.5093
|
|
2130 0.39481638 -2213.3181 -2213.3181 -3383.0079 3383.0079
|
|
2140 0.044723699 -2213.3329 -2213.3329 -3383.6268 3383.6268
|
|
2150 0.021403254 -2213.3354 -2213.3354 -3383.1378 3383.1378
|
|
2160 0.01167144 -2213.337 -2213.337 -3383.3276 3383.3276
|
|
2170 0.00065968464 -2213.3372 -2213.3372 -3383.2825 3383.2825
|
|
2180 0.0027682418 -2213.3373 -2213.3373 -3383.39 3383.39
|
|
2190 0.0019161522 -2213.3373 -2213.3373 -3383.2181 3383.2181
|
|
2200 0.00051698283 -2213.3373 -2213.3373 -3383.3569 3383.3569
|
|
2210 7.2733909e-05 -2213.3374 -2213.3374 -3383.4196 3383.4196
|
|
2212 0.00011071912 -2213.3374 -2213.3374 -3383.404 3383.404
|
|
Loop time of 0.111091 on 1 procs for 112 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29197485 -2213.33737935 -2213.33738016
|
|
Force two-norm initial, final = 0.371787 0.00591846
|
|
Force max component initial, final = 0.0378453 0.000558599
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 112 112
|
|
|
|
Pair time (%) = 0.0989783 (89.0967)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000903606 (0.813394)
|
|
Outpt time (%) = 0.000733137 (0.659943)
|
|
Other time (%) = 0.0104759 (9.43)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2212 0 -2213.3374 -2213.3374 -3383.4048 3383.4048
|
|
2213 2.283846e-08 -2213.3374 -2213.3374 -3383.4048 3383.4048
|
|
Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738016 -2213.33738016 -2213.33738016
|
|
Force two-norm initial, final = 0.00591846 0.00591846
|
|
Force max component initial, final = 0.000558599 0.000558599
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184989 (87.3368)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.40667e-05 (0.664115)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000254154 (11.9991)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2897 -2213.2897 -3388.0823 3388.0823
|
|
2160 0.0069379857 -2213.2901 -2213.2901 -3388.0453 3388.0453
|
|
2170 0.065747271 -2213.2938 -2213.2938 -3387.6283 3387.6283
|
|
2180 0.35719418 -2213.3122 -2213.3122 -3383.204 3383.204
|
|
2190 0.020339528 -2213.336 -2213.336 -3382.2439 3382.2439
|
|
2200 0.0051676363 -2213.337 -2213.337 -3382.9219 3382.9219
|
|
2210 0.0034248603 -2213.3372 -2213.3372 -3383.6222 3383.6222
|
|
2220 0.00070386859 -2213.3372 -2213.3372 -3383.2459 3383.2459
|
|
2230 0.0015534483 -2213.3373 -2213.3373 -3383.3935 3383.3935
|
|
2240 0.00035298918 -2213.3374 -2213.3374 -3383.3677 3383.3677
|
|
2250 6.9725924e-05 -2213.3374 -2213.3374 -3383.4171 3383.4171
|
|
2255 0.00018330563 -2213.3374 -2213.3374 -3383.4062 3383.4062
|
|
Loop time of 0.104317 on 1 procs for 105 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28972983 -2213.3373603 -2213.33736246
|
|
Force two-norm initial, final = 0.295984 0.00642972
|
|
Force max component initial, final = 0.0346466 0.000567773
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 105 105
|
|
|
|
Pair time (%) = 0.0932455 (89.3867)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0008533 (0.817988)
|
|
Outpt time (%) = 0.000669718 (0.642003)
|
|
Other time (%) = 0.00954843 (9.15328)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2255 0 -2213.3374 -2213.3374 -3383.4075 3383.4075
|
|
2256 2.6954621e-08 -2213.3374 -2213.3374 -3383.4075 3383.4075
|
|
Loop time of 0.00212908 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736246 -2213.33736246 -2213.33736246
|
|
Force two-norm initial, final = 0.00642972 0.00642972
|
|
Force max component initial, final = 0.000567773 0.000567773
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018599 (87.3572)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.783875)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000252485 (11.8589)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.2777 -2213.2777 -3383.074 3383.074
|
|
2210 0.020160161 -2213.2789 -2213.2789 -3383.8316 3383.8316
|
|
2220 0.12400929 -2213.2858 -2213.2858 -3389.0623 3389.0623
|
|
2230 0.43801686 -2213.3078 -2213.3078 -3379.9894 3379.9894
|
|
2240 0.25021394 -2213.3345 -2213.3345 -3378.6703 3378.6703
|
|
2250 0.00013857961 -2213.3357 -2213.3357 -3382.3982 3382.3982
|
|
2260 0.0040471878 -2213.3359 -2213.3359 -3383.8545 3383.8545
|
|
2270 0.017093404 -2213.3368 -2213.3368 -3383.1653 3383.1653
|
|
2280 9.1015047e-05 -2213.3372 -2213.3372 -3383.6075 3383.6075
|
|
2290 0.0015564935 -2213.3373 -2213.3373 -3383.2802 3383.2802
|
|
2300 0.00022532206 -2213.3373 -2213.3373 -3383.4011 3383.4011
|
|
Loop time of 0.103723 on 1 procs for 100 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27772941 -2213.33733558 -2213.33733876
|
|
Force two-norm initial, final = 0.513609 0.00982421
|
|
Force max component initial, final = 0.122737 0.00106228
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 100 100
|
|
|
|
Pair time (%) = 0.0894122 (86.2028)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000798702 (0.770034)
|
|
Outpt time (%) = 0.000597239 (0.575801)
|
|
Other time (%) = 0.0129149 (12.4513)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.3373 -2213.3373 -3383.4026 3383.4026
|
|
2301 6.292804e-08 -2213.3373 -2213.3373 -3383.4026 3383.4026
|
|
Loop time of 0.00215602 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733876 -2213.33733876 -2213.33733876
|
|
Force two-norm initial, final = 0.00982421 0.00982421
|
|
Force max component initial, final = 0.00106228 0.00106228
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (85.8565)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.38283e-05 (0.64138)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000291109 (13.5022)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2160 0.048663177 -2213.2096 -2213.2096 -3392.7757 3392.7757
|
|
2170 0.37184033 -2213.2296 -2213.2296 -3391.6063 3391.6063
|
|
2180 0.93918548 -2213.2761 -2213.2761 -3383.6356 3383.6356
|
|
2190 0.17496251 -2213.3199 -2213.3199 -3383.1231 3383.1231
|
|
2200 0.041259805 -2213.3362 -2213.3362 -3382.8758 3382.8758
|
|
2210 0.0054051771 -2213.3361 -2213.3361 -3382.4112 3382.4112
|
|
2220 0.00067066431 -2213.337 -2213.337 -3383.434 3383.434
|
|
2230 0.002136645 -2213.3371 -2213.3371 -3383.2455 3383.2455
|
|
2240 0.0020224285 -2213.3373 -2213.3373 -3383.3355 3383.3355
|
|
2250 0.00036383317 -2213.3373 -2213.3373 -3383.4186 3383.4186
|
|
2260 0.00055393057 -2213.3373 -2213.3373 -3383.463 3383.463
|
|
2270 2.7531987e-06 -2213.3374 -2213.3374 -3383.401 3383.401
|
|
2280 6.513499e-05 -2213.3374 -2213.3374 -3383.3902 3383.3902
|
|
2286 0.00020996762 -2213.3374 -2213.3374 -3383.3935 3383.3935
|
|
Loop time of 0.13473 on 1 procs for 136 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.20674524 -2213.33737894 -2213.33738086
|
|
Force two-norm initial, final = 0.789627 0.00343962
|
|
Force max component initial, final = 0.123951 0.000250644
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 136 136
|
|
|
|
Pair time (%) = 0.119991 (89.0605)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0011034 (0.818972)
|
|
Outpt time (%) = 0.000883818 (0.655991)
|
|
Other time (%) = 0.0127516 (9.46454)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2286 0 -2213.3374 -2213.3374 -3383.3949 3383.3949
|
|
2290 1.233547e-07 -2213.3374 -2213.3374 -3383.3949 3383.3949
|
|
2300 2.6183654e-06 -2213.3374 -2213.3374 -3383.396 3383.396
|
|
2310 1.9536889e-05 -2213.3374 -2213.3374 -3383.3976 3383.3976
|
|
2320 8.1293129e-05 -2213.3374 -2213.3374 -3383.4009 3383.4009
|
|
2330 2.4136368e-07 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
2340 3.2451957e-06 -2213.3374 -2213.3374 -3383.3944 3383.3944
|
|
2350 3.0397815e-09 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2360 4.6528932e-07 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2370 2.7638038e-06 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
2380 1.4554741e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2390 2.2176901e-09 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2400 1.1320291e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
2410 2.8315192e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2420 2.0034183e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2430 8.9366984e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2440 9.1261995e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2450 2.556784e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2460 2.0829804e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2470 2.490061e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2480 1.5766378e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2486 8.8568487e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.197879 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738086 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00343962 9.81442e-07
|
|
Force max component initial, final = 0.000250644 7.46833e-08
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174573 (88.222)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00156713 (0.791961)
|
|
Outpt time (%) = 0.00139761 (0.706295)
|
|
Other time (%) = 0.0203414 (10.2797)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.2835 -2213.2835 -3384.5427 3384.5427
|
|
2210 0.017205588 -2213.2845 -2213.2845 -3384.9587 3384.9587
|
|
2220 0.11437076 -2213.2908 -2213.2908 -3387.8521 3387.8521
|
|
2230 0.38575069 -2213.3109 -2213.3109 -3383.1273 3383.1273
|
|
2240 0.13783876 -2213.3332 -2213.3332 -3382.3058 3382.3058
|
|
2250 0.013511874 -2213.3341 -2213.3341 -3382.2892 3382.2892
|
|
2260 0.0021971867 -2213.3355 -2213.3355 -3382.3038 3382.3038
|
|
2270 0.0039725857 -2213.3364 -2213.3364 -3383.7829 3383.7829
|
|
2280 0.00058146705 -2213.3365 -2213.3365 -3383.3974 3383.3974
|
|
2290 0.003361654 -2213.3367 -2213.3367 -3383.5114 3383.5114
|
|
2300 0.01491057 -2213.3372 -2213.3372 -3382.8886 3382.8886
|
|
2310 0.00066763505 -2213.3373 -2213.3373 -3383.443 3383.443
|
|
2320 6.0270903e-05 -2213.3373 -2213.3373 -3383.4082 3383.4082
|
|
2329 0.00034258569 -2213.3373 -2213.3373 -3383.392 3383.392
|
|
Loop time of 0.130172 on 1 procs for 129 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28349376 -2213.33733481 -2213.33733832
|
|
Force two-norm initial, final = 0.473869 0.00789339
|
|
Force max component initial, final = 0.0556199 0.000543757
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 129 129
|
|
|
|
Pair time (%) = 0.113831 (87.4466)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00103641 (0.796182)
|
|
Outpt time (%) = 0.000795126 (0.610827)
|
|
Other time (%) = 0.0145094 (11.1464)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2329 0 -2213.3373 -2213.3373 -3383.3944 3383.3944
|
|
2330 4.0623387e-08 -2213.3373 -2213.3373 -3383.3944 3383.3944
|
|
Loop time of 0.002285 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733832 -2213.33733832 -2213.33733832
|
|
Force two-norm initial, final = 0.00789339 0.00789339
|
|
Force max component initial, final = 0.000543757 0.000543757
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198412 (86.8322)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.751252)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000283718 (12.4165)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2812 -2213.2812 -3390.7107 3390.7107
|
|
2260 0.049963341 -2213.2841 -2213.2841 -3389.7747 3389.7747
|
|
2270 0.24363688 -2213.2973 -2213.2973 -3383.0268 3383.0268
|
|
2280 0.34430765 -2213.3123 -2213.3123 -3389.2848 3389.2848
|
|
2290 0.31891449 -2213.3318 -2213.3318 -3380.8142 3380.8142
|
|
2300 0.045447582 -2213.3331 -2213.3331 -3382.7242 3382.7242
|
|
2310 0.014968381 -2213.334 -2213.334 -3383.2176 3383.2176
|
|
2320 0.028717399 -2213.3352 -2213.3352 -3383.0029 3383.0029
|
|
2330 0.00038822851 -2213.3364 -2213.3364 -3383.5106 3383.5106
|
|
2340 0.0025919193 -2213.3365 -2213.3365 -3383.3924 3383.3924
|
|
2350 0.00094531367 -2213.3368 -2213.3368 -3383.1065 3383.1065
|
|
2360 0.0001752908 -2213.3371 -2213.3371 -3383.4295 3383.4295
|
|
2370 0.0018055114 -2213.3372 -2213.3372 -3383.4428 3383.4428
|
|
2380 0.0002682417 -2213.3374 -2213.3374 -3383.2994 3383.2994
|
|
2381 0.00048772801 -2213.3374 -2213.3374 -3383.3755 3383.3755
|
|
Loop time of 0.133261 on 1 procs for 131 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28115227 -2213.33738094 -2213.33738789
|
|
Force two-norm initial, final = 0.813465 0.00361304
|
|
Force max component initial, final = 0.104009 0.000287957
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 131 131
|
|
|
|
Pair time (%) = 0.115791 (86.8903)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0010705 (0.803309)
|
|
Outpt time (%) = 0.000876427 (0.657676)
|
|
Other time (%) = 0.0155232 (11.6487)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2381 0 -2213.3374 -2213.3374 -3383.3788 3383.3788
|
|
2382 8.511271e-09 -2213.3374 -2213.3374 -3383.3788 3383.3788
|
|
Loop time of 0.00207996 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738789 -2213.33738789 -2213.33738789
|
|
Force two-norm initial, final = 0.00361304 0.00361304
|
|
Force max component initial, final = 0.000287957 0.000287957
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (88.95)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.722146)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000214815 (10.3278)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2210 0.014816712 -2213.2833 -2213.2833 -3389.7435 3389.7435
|
|
2220 0.12775237 -2213.29 -2213.29 -3388.7782 3388.7782
|
|
2230 0.41087812 -2213.312 -2213.312 -3383.0278 3383.0278
|
|
2240 0.046179063 -2213.3345 -2213.3345 -3381.7519 3381.7519
|
|
2250 0.015158179 -2213.3356 -2213.3356 -3382.3766 3382.3766
|
|
2260 0.063232969 -2213.3367 -2213.3367 -3383.0341 3383.0341
|
|
2270 0.0006559254 -2213.3371 -2213.3371 -3383.5961 3383.5961
|
|
2280 0.0023729421 -2213.3372 -2213.3372 -3383.4873 3383.4873
|
|
2290 0.00057534047 -2213.3373 -2213.3373 -3383.5143 3383.5143
|
|
2300 0.00020816847 -2213.3373 -2213.3373 -3383.6115 3383.6115
|
|
2310 0.00068979794 -2213.3374 -2213.3374 -3383.3585 3383.3585
|
|
2320 7.0900535e-05 -2213.3374 -2213.3374 -3383.4109 3383.4109
|
|
2330 0.00018825369 -2213.3374 -2213.3374 -3383.3932 3383.3932
|
|
2340 7.5388335e-05 -2213.3374 -2213.3374 -3383.4457 3383.4457
|
|
2342 0.00055816668 -2213.3374 -2213.3374 -3383.4044 3383.4044
|
|
Loop time of 0.140209 on 1 procs for 142 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28238468 -2213.33737667 -2213.33738558
|
|
Force two-norm initial, final = 0.434228 0.00649427
|
|
Force max component initial, final = 0.0418506 0.000428099
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 142 142
|
|
|
|
Pair time (%) = 0.125133 (89.2472)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00114727 (0.818257)
|
|
Outpt time (%) = 0.000936031 (0.667597)
|
|
Other time (%) = 0.0129931 (9.26695)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2342 0 -2213.3374 -2213.3374 -3383.4082 3383.4082
|
|
2350 1.8034894e-06 -2213.3374 -2213.3374 -3383.4072 3383.4072
|
|
2360 9.1126333e-06 -2213.3374 -2213.3374 -3383.3978 3383.3978
|
|
2370 1.7707819e-05 -2213.3374 -2213.3374 -3383.3995 3383.3995
|
|
2380 2.4879801e-05 -2213.3374 -2213.3374 -3383.402 3383.402
|
|
2390 3.1623363e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2400 1.910139e-05 -2213.3374 -2213.3374 -3383.394 3383.394
|
|
2410 4.215239e-08 -2213.3374 -2213.3374 -3383.3952 3383.3952
|
|
2420 5.4092582e-07 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
2430 1.8837965e-06 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2440 8.7170445e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2450 1.1149037e-08 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
2460 5.8782842e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2470 2.1425366e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2480 3.1556893e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2490 1.2607784e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2500 2.1812522e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2510 2.5133747e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2520 3.281225e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2530 7.4148413e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2540 6.4863691e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2542 8.8141955e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.196106 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738558 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00649427 5.01045e-07
|
|
Force max component initial, final = 0.000428099 4.3608e-08
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174786 (89.1284)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00156736 (0.799242)
|
|
Outpt time (%) = 0.00139427 (0.710978)
|
|
Other time (%) = 0.0183582 (9.36137)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2704 -2213.2704 -3394.6081 3394.6081
|
|
2260 0.032813865 -2213.2723 -2213.2723 -3393.9781 3393.9781
|
|
2270 0.14744436 -2213.2806 -2213.2806 -3388.8271 3388.8271
|
|
2280 0.44249487 -2213.3044 -2213.3044 -3386.4586 3386.4586
|
|
2290 0.28495918 -2213.3309 -2213.3309 -3381.4445 3381.4445
|
|
2300 0.017240225 -2213.3321 -2213.3321 -3383.2239 3383.2239
|
|
2310 0.0060107668 -2213.3335 -2213.3335 -3382.9934 3382.9934
|
|
2320 0.011489574 -2213.3358 -2213.3358 -3383.4705 3383.4705
|
|
2330 0.0015592635 -2213.336 -2213.336 -3383.4618 3383.4618
|
|
2340 0.005646181 -2213.3363 -2213.3363 -3383.4654 3383.4654
|
|
2350 0.035525109 -2213.3367 -2213.3367 -3382.8949 3382.8949
|
|
2360 0.0033150497 -2213.3373 -2213.3373 -3383.3959 3383.3959
|
|
2370 0.00021756583 -2213.3373 -2213.3373 -3383.402 3383.402
|
|
2380 0.00072522412 -2213.3373 -2213.3373 -3383.3858 3383.3858
|
|
2390 0.0014340069 -2213.3373 -2213.3373 -3383.321 3383.321
|
|
2398 0.00064568036 -2213.3374 -2213.3374 -3383.3923 3383.3923
|
|
Loop time of 0.14304 on 1 procs for 148 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27039946 -2213.33737582 -2213.33737909
|
|
Force two-norm initial, final = 0.663706 0.00436042
|
|
Force max component initial, final = 0.0613997 0.000488695
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 148 148
|
|
|
|
Pair time (%) = 0.130316 (91.1047)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00118375 (0.827563)
|
|
Outpt time (%) = 0.000929832 (0.65005)
|
|
Other time (%) = 0.0106103 (7.41774)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2398 0 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
2399 1.2396705e-08 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
Loop time of 0.00208616 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737909 -2213.33737909 -2213.33737909
|
|
Force two-norm initial, final = 0.00436042 0.00436042
|
|
Force max component initial, final = 0.000488695 0.000488695
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186706 (89.4971)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.822857)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000201941 (9.68)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.2888 -2213.2888 -3395.0146 3395.0146
|
|
2310 0.015094294 -2213.2897 -2213.2897 -3394.1823 3394.1823
|
|
2320 0.13987712 -2213.2971 -2213.2971 -3387.8001 3387.8001
|
|
2330 0.4632369 -2213.3231 -2213.3231 -3386.4839 3386.4839
|
|
2340 0.1681924 -2213.3309 -2213.3309 -3383.9217 3383.9217
|
|
2350 0.034411154 -2213.3329 -2213.3329 -3386.3236 3386.3236
|
|
2360 0.001981378 -2213.3362 -2213.3362 -3386.3643 3386.3643
|
|
2370 0.0035423266 -2213.337 -2213.337 -3382.7535 3382.7535
|
|
2380 0.0057132843 -2213.3372 -2213.3372 -3382.6084 3382.6084
|
|
2390 4.8940499e-05 -2213.3372 -2213.3372 -3383.6864 3383.6864
|
|
2400 0.00039767836 -2213.3373 -2213.3373 -3383.1546 3383.1546
|
|
2410 0.0024105314 -2213.3373 -2213.3373 -3383.1962 3383.1962
|
|
2420 2.910584e-05 -2213.3374 -2213.3374 -3383.4139 3383.4139
|
|
2430 0.00016831163 -2213.3374 -2213.3374 -3383.3794 3383.3794
|
|
2438 0.00073675199 -2213.3374 -2213.3374 -3383.3538 3383.3538
|
|
Loop time of 0.133555 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28884779 -2213.33737536 -2213.33738329
|
|
Force two-norm initial, final = 0.438112 0.00383371
|
|
Force max component initial, final = 0.0498683 0.000359015
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.121904 (91.2764)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00112772 (0.844387)
|
|
Outpt time (%) = 0.000873566 (0.654087)
|
|
Other time (%) = 0.00964952 (7.22513)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2438 0 -2213.3374 -2213.3374 -3383.3589 3383.3589
|
|
2439 9.5826858e-09 -2213.3374 -2213.3374 -3383.3589 3383.3589
|
|
Loop time of 0.00205898 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738329 -2213.33738329 -2213.33738329
|
|
Force two-norm initial, final = 0.00383371 0.00383371
|
|
Force max component initial, final = 0.000359015 0.000359015
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185084 (89.8912)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.35899e-05 (0.660028)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00019455 (9.44882)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
|
|
2260 0.023910677 -2213.2957 -2213.2957 -3390.7946 3390.7946
|
|
2270 0.15006567 -2213.3039 -2213.3039 -3389.0103 3389.0103
|
|
2280 0.34947307 -2213.3213 -2213.3213 -3380.1792 3380.1792
|
|
2290 0.16399033 -2213.334 -2213.334 -3382.1457 3382.1457
|
|
2300 0.012974671 -2213.3349 -2213.3349 -3383.1617 3383.1617
|
|
2310 0.0027684914 -2213.3357 -2213.3357 -3383.414 3383.414
|
|
2320 0.0049210798 -2213.3368 -2213.3368 -3383.3528 3383.3528
|
|
2330 0.007298864 -2213.3369 -2213.3369 -3383.1783 3383.1783
|
|
2340 0.00093905434 -2213.337 -2213.337 -3383.516 3383.516
|
|
2350 0.0018418602 -2213.3372 -2213.3372 -3383.4281 3383.4281
|
|
2360 0.00064948087 -2213.3372 -2213.3372 -3383.2289 3383.2289
|
|
2370 0.00012181382 -2213.3372 -2213.3372 -3383.4224 3383.4224
|
|
2380 0.00052600637 -2213.3373 -2213.3373 -3383.3873 3383.3873
|
|
2389 0.002861327 -2213.3374 -2213.3374 -3383.3666 3383.3666
|
|
Loop time of 0.133793 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29433425 -2213.33733375 -2213.33736716
|
|
Force two-norm initial, final = 0.558878 0.00761367
|
|
Force max component initial, final = 0.0743324 0.000653397
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.122322 (91.4259)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00113678 (0.849655)
|
|
Outpt time (%) = 0.00087285 (0.652388)
|
|
Other time (%) = 0.00946188 (7.07202)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2389 0 -2213.3374 -2213.3374 -3383.3863 3383.3863
|
|
2390 3.779523e-08 -2213.3374 -2213.3374 -3383.3863 3383.3863
|
|
Loop time of 0.00219393 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736716 -2213.33736716 -2213.33736716
|
|
Force two-norm initial, final = 0.00761367 0.00761367
|
|
Force max component initial, final = 0.000653397 0.000653397
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198889 (90.6542)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.728103)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000189066 (8.61769)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.253 -2213.253 -3397.9257 3397.9257
|
|
2310 0.034633655 -2213.255 -2213.255 -3396.9516 3396.9516
|
|
2320 0.19720465 -2213.2656 -2213.2656 -3389.2289 3389.2289
|
|
2330 0.57256976 -2213.295 -2213.295 -3387.746 3387.746
|
|
2340 0.5003529 -2213.3318 -2213.3318 -3382.5941 3382.5941
|
|
2350 0.0002165749 -2213.3345 -2213.3345 -3384.5366 3384.5366
|
|
2360 0.0058751942 -2213.3348 -2213.3348 -3382.7007 3382.7007
|
|
2370 0.028464491 -2213.3363 -2213.3363 -3383.4369 3383.4369
|
|
2380 0.0016134012 -2213.3371 -2213.3371 -3382.9709 3382.9709
|
|
2390 2.0064515e-06 -2213.3372 -2213.3372 -3383.3664 3383.3664
|
|
2400 0.0002586092 -2213.3372 -2213.3372 -3383.517 3383.517
|
|
2409 0.0014207312 -2213.3373 -2213.3373 -3383.4001 3383.4001
|
|
Loop time of 0.105864 on 1 procs for 109 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25298011 -2213.33730679 -2213.33732028
|
|
Force two-norm initial, final = 0.674703 0.00920066
|
|
Force max component initial, final = 0.070623 0.000670016
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 109 109
|
|
|
|
Pair time (%) = 0.0963998 (91.06)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000882387 (0.83351)
|
|
Outpt time (%) = 0.000665188 (0.628342)
|
|
Other time (%) = 0.00791669 (7.47817)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2409 0 -2213.3373 -2213.3373 -3383.4099 3383.4099
|
|
2410 5.5193328e-08 -2213.3373 -2213.3373 -3383.4099 3383.4099
|
|
Loop time of 0.00220919 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732028 -2213.33732028 -2213.33732028
|
|
Force two-norm initial, final = 0.00920066 0.00920066
|
|
Force max component initial, final = 0.000670016 0.000670016
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198531 (89.8662)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.723074)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000207901 (9.41075)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2129 -2213.2129 -3398.086 3398.086
|
|
2360 0.034107276 -2213.2149 -2213.2149 -3397.7209 3397.7209
|
|
2370 0.26784719 -2213.2292 -2213.2292 -3394.2762 3394.2762
|
|
2380 0.92347224 -2213.2772 -2213.2772 -3383.1162 3383.1162
|
|
2390 0.090498945 -2213.3278 -2213.3278 -3380.4269 3380.4269
|
|
2400 0.028190839 -2213.3361 -2213.3361 -3383.4852 3383.4852
|
|
2410 0.0047776873 -2213.3363 -2213.3363 -3383.1812 3383.1812
|
|
2420 0.01070992 -2213.3369 -2213.3369 -3383.9503 3383.9503
|
|
2430 8.5667087e-05 -2213.3371 -2213.3371 -3384.0352 3384.0352
|
|
2440 1.6866169e-05 -2213.3372 -2213.3372 -3383.3799 3383.3799
|
|
2450 0.00029104302 -2213.3373 -2213.3373 -3383.4461 3383.4461
|
|
2460 0.0014522901 -2213.3373 -2213.3373 -3383.373 3383.373
|
|
Loop time of 0.107198 on 1 procs for 110 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.21286413 -2213.33732626 -2213.33733802
|
|
Force two-norm initial, final = 0.66136 0.00821793
|
|
Force max component initial, final = 0.162663 0.000697828
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 110 110
|
|
|
|
Pair time (%) = 0.0978131 (91.2453)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000896215 (0.836037)
|
|
Outpt time (%) = 0.000678062 (0.632533)
|
|
Other time (%) = 0.00781059 (7.28614)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2460 0 -2213.3373 -2213.3373 -3383.383 3383.383
|
|
2461 4.4032531e-08 -2213.3373 -2213.3373 -3383.383 3383.383
|
|
Loop time of 0.00205684 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733802 -2213.33733802 -2213.33733802
|
|
Force two-norm initial, final = 0.00821793 0.00821793
|
|
Force max component initial, final = 0.000697828 0.000697828
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (89.9965)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.788223)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000189543 (9.21525)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.321 -2213.321 -3384.186 3384.186
|
|
2310 0.024467859 -2213.3225 -2213.3225 -3383.9425 3383.9425
|
|
2320 0.094150707 -2213.3277 -2213.3277 -3382.2296 3382.2296
|
|
2330 0.093352346 -2213.3309 -2213.3309 -3385.4033 3385.4033
|
|
2340 0.00050760632 -2213.3336 -2213.3336 -3384.6726 3384.6726
|
|
2350 0.013522259 -2213.3347 -2213.3347 -3383.2079 3383.2079
|
|
2360 0.067974096 -2213.336 -2213.336 -3382.4464 3382.4464
|
|
2370 0.016355467 -2213.3367 -2213.3367 -3383.5392 3383.5392
|
|
2380 0.0015312489 -2213.3368 -2213.3368 -3383.6081 3383.6081
|
|
2390 0.0042051216 -2213.3369 -2213.3369 -3383.5436 3383.5436
|
|
2400 0.00024815126 -2213.3372 -2213.3372 -3383.3868 3383.3868
|
|
2410 0.0017369752 -2213.3373 -2213.3373 -3383.4066 3383.4066
|
|
2420 5.5023985e-05 -2213.3373 -2213.3373 -3383.4627 3383.4627
|
|
2425 0.0010867033 -2213.3374 -2213.3374 -3383.3787 3383.3787
|
|
Loop time of 0.12039 on 1 procs for 125 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3210167 -2213.3373753 -2213.33737863
|
|
Force two-norm initial, final = 0.573053 0.00482079
|
|
Force max component initial, final = 0.0497961 0.000356882
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 125 125
|
|
|
|
Pair time (%) = 0.110184 (91.5226)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000985861 (0.81889)
|
|
Outpt time (%) = 0.000800848 (0.665212)
|
|
Other time (%) = 0.00841928 (6.99334)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2425 0 -2213.3374 -2213.3374 -3383.3862 3383.3862
|
|
2426 1.5152508e-08 -2213.3374 -2213.3374 -3383.3862 3383.3862
|
|
Loop time of 0.00207281 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737863 -2213.33737863 -2213.33737863
|
|
Force two-norm initial, final = 0.00482079 0.00482079
|
|
Force max component initial, final = 0.000356882 0.000356882
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184298 (88.9119)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.90735e-05 (0.920175)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000210762 (10.1679)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2884 -2213.2884 -3391.5951 3391.5951
|
|
2360 0.01330695 -2213.2892 -2213.2892 -3391.1058 3391.1058
|
|
2370 0.10490158 -2213.2947 -2213.2947 -3387.2369 3387.2369
|
|
2380 0.35814352 -2213.3144 -2213.3144 -3387.0168 3387.0168
|
|
2390 0.048589336 -2213.3329 -2213.3329 -3382.1932 3382.1932
|
|
2400 0.017136499 -2213.3339 -2213.3339 -3382.8334 3382.8334
|
|
2410 0.00056862895 -2213.3361 -2213.3361 -3383.3375 3383.3375
|
|
2420 0.001389637 -2213.3364 -2213.3364 -3383.5627 3383.5627
|
|
2430 0.00036032036 -2213.3365 -2213.3365 -3383.4673 3383.4673
|
|
2440 0.003311046 -2213.3367 -2213.3367 -3383.4447 3383.4447
|
|
2450 0.010603775 -2213.3373 -2213.3373 -3383.1704 3383.1704
|
|
2460 0.00027513548 -2213.3373 -2213.3373 -3383.4246 3383.4246
|
|
2470 6.1665807e-05 -2213.3373 -2213.3373 -3383.4085 3383.4085
|
|
2478 0.00032733332 -2213.3373 -2213.3373 -3383.4073 3383.4073
|
|
Loop time of 0.125274 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28840244 -2213.33732773 -2213.33733139
|
|
Force two-norm initial, final = 0.413991 0.00897874
|
|
Force max component initial, final = 0.0427917 0.00082199
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.11356 (90.6493)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00103235 (0.824074)
|
|
Outpt time (%) = 0.00080514 (0.642702)
|
|
Other time (%) = 0.00987649 (7.8839)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2478 0 -2213.3373 -2213.3373 -3383.4096 3383.4096
|
|
2479 5.2562883e-08 -2213.3373 -2213.3373 -3383.4096 3383.4096
|
|
Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733139 -2213.33733139 -2213.33733139
|
|
Force two-norm initial, final = 0.00897874 0.00897874
|
|
Force max component initial, final = 0.00082199 0.00082199
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (85.6512)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.739514)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00029397 (13.6093)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.2666 -2213.2666 -3392.032 3392.032
|
|
2410 0.012761424 -2213.2673 -2213.2673 -3391.7484 3391.7484
|
|
2420 0.10765694 -2213.273 -2213.273 -3389.4176 3389.4176
|
|
2430 0.49569306 -2213.3005 -2213.3005 -3385.3291 3385.3291
|
|
2440 0.11642616 -2213.3318 -2213.3318 -3381.8712 3381.8712
|
|
2450 0.012768007 -2213.3326 -2213.3326 -3383.8604 3383.8604
|
|
2460 0.0025097827 -2213.3348 -2213.3348 -3384.3235 3384.3235
|
|
2470 0.0052224022 -2213.3358 -2213.3358 -3383.3856 3383.3856
|
|
2480 0.00088457495 -2213.336 -2213.336 -3383.6382 3383.6382
|
|
2490 0.00498796 -2213.3362 -2213.3362 -3383.4011 3383.4011
|
|
2500 0.023408503 -2213.3371 -2213.3371 -3383.4575 3383.4575
|
|
2510 0.0011524298 -2213.3373 -2213.3373 -3383.4053 3383.4053
|
|
2520 0.00011175826 -2213.3373 -2213.3373 -3383.4242 3383.4242
|
|
2530 0.00065041011 -2213.3373 -2213.3373 -3383.4092 3383.4092
|
|
2533 0.001015847 -2213.3373 -2213.3373 -3383.3969 3383.3969
|
|
Loop time of 0.134634 on 1 procs for 133 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26657095 -2213.33731787 -2213.33732892
|
|
Force two-norm initial, final = 0.405049 0.00900313
|
|
Force max component initial, final = 0.0330954 0.000679173
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 133 133
|
|
|
|
Pair time (%) = 0.117713 (87.4316)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00108671 (0.80716)
|
|
Outpt time (%) = 0.000876665 (0.651147)
|
|
Other time (%) = 0.0149579 (11.11)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2533 0 -2213.3373 -2213.3373 -3383.4038 3383.4038
|
|
2534 5.2848842e-08 -2213.3373 -2213.3373 -3383.4038 3383.4038
|
|
Loop time of 0.00217509 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732892 -2213.33732892 -2213.33732892
|
|
Force two-norm initial, final = 0.00900313 0.00900313
|
|
Force max component initial, final = 0.000679173 0.000679173
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (85.1036)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.701524)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000308752 (14.1949)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2360 0.018198149 -2213.308 -2213.308 -3381.5983 3381.5983
|
|
2370 0.15772284 -2213.3159 -2213.3159 -3384.3676 3384.3676
|
|
2380 0.22380299 -2213.3284 -2213.3284 -3380.9041 3380.9041
|
|
2390 0.00016942704 -2213.3325 -2213.3325 -3383.2668 3383.2668
|
|
2400 0.020802413 -2213.3336 -2213.3336 -3384.1625 3384.1625
|
|
2410 0.0013028372 -2213.335 -2213.335 -3383.3135 3383.3135
|
|
2420 0.013015059 -2213.3358 -2213.3358 -3383.3866 3383.3866
|
|
2430 0.0019847284 -2213.3366 -2213.3366 -3383.5298 3383.5298
|
|
2440 0.00069314118 -2213.3368 -2213.3368 -3383.4058 3383.4058
|
|
2450 0.00039868033 -2213.3369 -2213.3369 -3383.4227 3383.4227
|
|
2460 0.0032093345 -2213.3371 -2213.3371 -3383.4223 3383.4223
|
|
2470 0.00011112402 -2213.3373 -2213.3373 -3383.3953 3383.3953
|
|
2480 0.00012131363 -2213.3373 -2213.3373 -3383.3952 3383.3952
|
|
2483 0.00022347011 -2213.3373 -2213.3373 -3383.3988 3383.3988
|
|
Loop time of 0.131515 on 1 procs for 133 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695675 -2213.3373403 -2213.33734322
|
|
Force two-norm initial, final = 0.481256 0.00731288
|
|
Force max component initial, final = 0.0519309 0.000413147
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 133 133
|
|
|
|
Pair time (%) = 0.117257 (89.1587)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00104475 (0.794396)
|
|
Outpt time (%) = 0.00086236 (0.655712)
|
|
Other time (%) = 0.0123508 (9.39117)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2483 0 -2213.3373 -2213.3373 -3383.4003 3383.4003
|
|
2484 3.4867886e-08 -2213.3373 -2213.3373 -3383.4003 3383.4003
|
|
Loop time of 0.00212216 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734322 -2213.33734322 -2213.33734322
|
|
Force two-norm initial, final = 0.00731288 0.00731288
|
|
Force max component initial, final = 0.000413147 0.000413147
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (87.2711)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.808898)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000252962 (11.92)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.2979 -2213.2979 -3388.9906 3388.9906
|
|
2410 0.0084426292 -2213.2984 -2213.2984 -3388.8185 3388.8185
|
|
2420 0.081328009 -2213.3023 -2213.3023 -3387.1176 3387.1176
|
|
2430 0.24516946 -2213.3167 -2213.3167 -3383.3619 3383.3619
|
|
2440 0.0001970472 -2213.3262 -2213.3262 -3384.3365 3384.3365
|
|
2450 0.022161359 -2213.3274 -2213.3274 -3384.0357 3384.0357
|
|
2460 0.092932386 -2213.3332 -2213.3332 -3383.2719 3383.2719
|
|
2470 0.017749629 -2213.3343 -2213.3343 -3383.5681 3383.5681
|
|
2480 0.006285779 -2213.335 -2213.335 -3383.5937 3383.5937
|
|
2490 0.0013477037 -2213.3364 -2213.3364 -3383.531 3383.531
|
|
2500 0.00074640899 -2213.3366 -2213.3366 -3383.4908 3383.4908
|
|
2510 0.0069466584 -2213.337 -2213.337 -3383.3727 3383.3727
|
|
2520 1.1582236e-05 -2213.3373 -2213.3373 -3383.4123 3383.4123
|
|
2530 0.00028595594 -2213.3373 -2213.3373 -3383.3985 3383.3985
|
|
2531 0.00036222837 -2213.3373 -2213.3373 -3383.3974 3383.3974
|
|
Loop time of 0.129197 on 1 procs for 131 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29785893 -2213.33731375 -2213.33731861
|
|
Force two-norm initial, final = 0.327326 0.00916833
|
|
Force max component initial, final = 0.0334636 0.000647996
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 131 131
|
|
|
|
Pair time (%) = 0.115847 (89.6667)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00104117 (0.805882)
|
|
Outpt time (%) = 0.000868559 (0.672275)
|
|
Other time (%) = 0.0114405 (8.8551)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2531 0 -2213.3373 -2213.3373 -3383.3999 3383.3999
|
|
2532 5.4806097e-08 -2213.3373 -2213.3373 -3383.3999 3383.3999
|
|
Loop time of 0.00209808 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33731861 -2213.33731861 -2213.33731861
|
|
Force two-norm initial, final = 0.00916833 0.00916833
|
|
Force max component initial, final = 0.000647996 0.000647996
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185394 (88.3636)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.761364)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000228167 (10.875)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.3247 -2213.3247 -3387.0849 3387.0849
|
|
2460 0.0049596763 -2213.325 -2213.325 -3386.6872 3386.6872
|
|
2470 0.031715834 -2213.3265 -2213.3265 -3383.6498 3383.6498
|
|
2480 0.074223011 -2213.3307 -2213.3307 -3385.9367 3385.9367
|
|
2490 5.3445439e-05 -2213.3338 -2213.3338 -3384.321 3384.321
|
|
2500 0.0069493572 -2213.3342 -2213.3342 -3383.4163 3383.4163
|
|
2510 0.00079430913 -2213.3351 -2213.3351 -3383.7825 3383.7825
|
|
2520 0.011755342 -2213.3358 -2213.3358 -3383.5796 3383.5796
|
|
2530 8.7651953e-06 -2213.3366 -2213.3366 -3383.4937 3383.4937
|
|
2540 0.001440869 -2213.3367 -2213.3367 -3383.453 3383.453
|
|
2550 0.0082196325 -2213.3372 -2213.3372 -3383.3357 3383.3357
|
|
2560 2.4389082e-05 -2213.3373 -2213.3373 -3383.4025 3383.4025
|
|
2562 6.0229749e-05 -2213.3373 -2213.3373 -3383.4033 3383.4033
|
|
Loop time of 0.111822 on 1 procs for 112 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32469281 -2213.33730392 -2213.33730494
|
|
Force two-norm initial, final = 0.25484 0.00990833
|
|
Force max component initial, final = 0.0303204 0.000634633
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 112 112
|
|
|
|
Pair time (%) = 0.0995336 (89.0106)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000911474 (0.815111)
|
|
Outpt time (%) = 0.00074625 (0.667355)
|
|
Other time (%) = 0.0106308 (9.50693)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2562 0 -2213.3373 -2213.3373 -3383.4037 3383.4037
|
|
2563 6.4010272e-08 -2213.3373 -2213.3373 -3383.4037 3383.4037
|
|
Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33730494 -2213.33730494 -2213.33730494
|
|
Force two-norm initial, final = 0.00990833 0.00990833
|
|
Force max component initial, final = 0.000634633 0.000634633
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184512 (86.9942)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.809353)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000258684 (12.1965)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.2993 -2213.2993 -3391.0301 3391.0301
|
|
2410 0.018733302 -2213.3004 -2213.3004 -3390.2773 3390.2773
|
|
2420 0.10268915 -2213.3057 -2213.3057 -3384.3549 3384.3549
|
|
2430 0.26376759 -2213.3202 -2213.3202 -3386.1706 3386.1706
|
|
2440 0.00042950617 -2213.329 -2213.329 -3385.6878 3385.6878
|
|
2450 0.0210244 -2213.3304 -2213.3304 -3382.8805 3382.8805
|
|
2460 0.00061661433 -2213.3344 -2213.3344 -3383.2526 3383.2526
|
|
2470 0.023277693 -2213.3354 -2213.3354 -3383.2371 3383.2371
|
|
2480 0.0056987773 -2213.3358 -2213.3358 -3383.6519 3383.6519
|
|
2490 0.0087292337 -2213.3367 -2213.3367 -3383.4883 3383.4883
|
|
2500 0.00073696799 -2213.3368 -2213.3368 -3383.4502 3383.4502
|
|
2510 0.0057869684 -2213.3371 -2213.3371 -3383.3831 3383.3831
|
|
2520 3.8643816e-05 -2213.3373 -2213.3373 -3383.4028 3383.4028
|
|
2523 0.00011095915 -2213.3373 -2213.3373 -3383.4011 3383.4011
|
|
Loop time of 0.124337 on 1 procs for 123 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29931474 -2213.33732022 -2213.33732144
|
|
Force two-norm initial, final = 0.498682 0.00912885
|
|
Force max component initial, final = 0.0454501 0.000582994
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 123 123
|
|
|
|
Pair time (%) = 0.108481 (87.2477)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000993967 (0.799414)
|
|
Outpt time (%) = 0.000795841 (0.640068)
|
|
Other time (%) = 0.014066 (11.3128)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2523 0 -2213.3373 -2213.3373 -3383.4019 3383.4019
|
|
2524 5.4335206e-08 -2213.3373 -2213.3373 -3383.4019 3383.4019
|
|
Loop time of 0.00216508 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732144 -2213.33732144 -2213.33732144
|
|
Force two-norm initial, final = 0.00912885 0.00912885
|
|
Force max component initial, final = 0.000582994 0.000582994
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185728 (85.7835)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.737804)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000291824 (13.4787)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.2814 -2213.2814 -3378.0783 3378.0783
|
|
2460 0.037242125 -2213.2836 -2213.2836 -3379.6885 3379.6885
|
|
2470 0.16563735 -2213.2928 -2213.2928 -3390.8128 3390.8128
|
|
2480 0.37303416 -2213.31 -2213.31 -3375.5365 3375.5365
|
|
2490 0.1766799 -2213.3326 -2213.3326 -3382.669 3382.669
|
|
2500 0.024395431 -2213.3331 -2213.3331 -3382.9616 3382.9616
|
|
2510 0.011169354 -2213.3346 -2213.3346 -3383.5642 3383.5642
|
|
2520 0.0042651717 -2213.3349 -2213.3349 -3383.174 3383.174
|
|
2530 0.013249997 -2213.3356 -2213.3356 -3383.3959 3383.3959
|
|
2540 0.011354294 -2213.3366 -2213.3366 -3383.4448 3383.4448
|
|
2550 0.0017861798 -2213.3367 -2213.3367 -3383.5282 3383.5282
|
|
2560 0.0063448218 -2213.337 -2213.337 -3383.1302 3383.1302
|
|
2570 0.00021502392 -2213.3371 -2213.3371 -3383.2087 3383.2087
|
|
2580 3.5939442e-05 -2213.3372 -2213.3372 -3383.4895 3383.4895
|
|
2590 0.0003655778 -2213.3372 -2213.3372 -3383.3583 3383.3583
|
|
2600 0.0020506319 -2213.3373 -2213.3373 -3383.2734 3383.2734
|
|
2610 5.0459237e-05 -2213.3374 -2213.3374 -3383.3241 3383.3241
|
|
2612 0.0001121807 -2213.3374 -2213.3374 -3383.3616 3383.3616
|
|
Loop time of 0.161647 on 1 procs for 162 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28141777 -2213.33736896 -2213.33737048
|
|
Force two-norm initial, final = 0.70445 0.0088213
|
|
Force max component initial, final = 0.0836465 0.000662398
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 162 162
|
|
|
|
Pair time (%) = 0.143495 (88.7704)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131202 (0.811657)
|
|
Outpt time (%) = 0.00108552 (0.671538)
|
|
Other time (%) = 0.0157547 (9.74637)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2612 0 -2213.3374 -2213.3374 -3383.3623 3383.3623
|
|
2613 5.0735706e-08 -2213.3374 -2213.3374 -3383.3623 3383.3623
|
|
Loop time of 0.00220108 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737048 -2213.33737048 -2213.33737048
|
|
Force two-norm initial, final = 0.0088213 0.0088213
|
|
Force max component initial, final = 0.000662398 0.000662398
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (84.0013)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.769064)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000335217 (15.2296)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 0 -2213.3154 -2213.3154 -3385.0974 3385.0974
|
|
2510 0.017573024 -2213.3164 -2213.3164 -3385.0982 3385.0982
|
|
2520 0.12574863 -2213.3232 -2213.3232 -3384.6547 3384.6547
|
|
2530 0.17507537 -2213.3317 -2213.3317 -3379.4097 3379.4097
|
|
2540 0.12429828 -2213.3335 -2213.3335 -3384.2829 3384.2829
|
|
2550 0.030224501 -2213.3349 -2213.3349 -3383.9206 3383.9206
|
|
2560 0.015081035 -2213.3366 -2213.3366 -3383.189 3383.189
|
|
2570 0.00073241862 -2213.3369 -2213.3369 -3383.3803 3383.3803
|
|
2580 0.004085094 -2213.3371 -2213.3371 -3383.5974 3383.5974
|
|
2590 0.00081068422 -2213.3373 -2213.3373 -3383.196 3383.196
|
|
2600 0.00035344507 -2213.3373 -2213.3373 -3383.2828 3383.2828
|
|
2610 0.0011352273 -2213.3374 -2213.3374 -3383.4253 3383.4253
|
|
2613 5.7728381e-05 -2213.3374 -2213.3374 -3383.4281 3383.4281
|
|
Loop time of 0.112167 on 1 procs for 113 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31535033 -2213.33737258 -2213.33737396
|
|
Force two-norm initial, final = 0.476573 0.00984518
|
|
Force max component initial, final = 0.0601496 0.000790601
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 113 113
|
|
|
|
Pair time (%) = 0.0998375 (89.0078)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00090003 (0.802401)
|
|
Outpt time (%) = 0.000737906 (0.657863)
|
|
Other time (%) = 0.0106916 (9.53189)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2613 0 -2213.3374 -2213.3374 -3383.4285 3383.4285
|
|
2614 6.3196938e-08 -2213.3374 -2213.3374 -3383.4285 3383.4285
|
|
Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737396 -2213.33737396 -2213.33737396
|
|
Force two-norm initial, final = 0.00984518 0.00984518
|
|
Force max component initial, final = 0.000790601 0.000790601
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (87.3931)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.787933)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00025034 (11.819)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2673 -2213.2673 -3394.1584 3394.1584
|
|
2560 0.021230572 -2213.2686 -2213.2686 -3393.6611 3393.6611
|
|
2570 0.14723632 -2213.2765 -2213.2765 -3389.5842 3389.5842
|
|
2580 0.51396874 -2213.3028 -2213.3028 -3384.1329 3384.1329
|
|
2590 0.19198739 -2213.3318 -2213.3318 -3381.9849 3381.9849
|
|
2600 0.014953253 -2213.3329 -2213.3329 -3383.9911 3383.9911
|
|
2610 0.0052310906 -2213.334 -2213.334 -3384.338 3384.338
|
|
2620 0.010197862 -2213.336 -2213.336 -3383.244 3383.244
|
|
2630 0.0014216412 -2213.3361 -2213.3361 -3383.6151 3383.6151
|
|
2640 0.0048635818 -2213.3364 -2213.3364 -3383.3673 3383.3673
|
|
2650 0.0030098393 -2213.3369 -2213.3369 -3383.289 3383.289
|
|
2660 0.00066539485 -2213.337 -2213.337 -3383.4352 3383.4352
|
|
2670 0.0023954343 -2213.3371 -2213.3371 -3383.4759 3383.4759
|
|
2680 2.8683453e-05 -2213.3373 -2213.3373 -3383.4441 3383.4441
|
|
2690 0.00027962468 -2213.3373 -2213.3373 -3383.3693 3383.3693
|
|
2700 2.8681736e-05 -2213.3373 -2213.3373 -3383.3902 3383.3902
|
|
2702 9.0147303e-05 -2213.3373 -2213.3373 -3383.3976 3383.3976
|
|
Loop time of 0.150417 on 1 procs for 152 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2673136 -2213.33733976 -2213.33734118
|
|
Force two-norm initial, final = 0.525238 0.00771307
|
|
Force max component initial, final = 0.0927077 0.0005535
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 152 152
|
|
|
|
Pair time (%) = 0.134463 (89.3935)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00121069 (0.804888)
|
|
Outpt time (%) = 0.0010035 (0.667147)
|
|
Other time (%) = 0.0137398 (9.13448)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2702 0 -2213.3373 -2213.3373 -3383.3982 3383.3982
|
|
2703 3.8788514e-08 -2213.3373 -2213.3373 -3383.3982 3383.3982
|
|
Loop time of 0.00210595 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734118 -2213.33734118 -2213.33734118
|
|
Force two-norm initial, final = 0.00771307 0.00771307
|
|
Force max component initial, final = 0.0005535 0.0005535
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (87.8977)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.803804)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000237942 (11.2985)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2972 -2213.2972 -3381.3696 3381.3696
|
|
2610 0.045315352 -2213.2998 -2213.2998 -3382.1329 3382.1329
|
|
2620 0.25782925 -2213.3137 -2213.3137 -3386.8619 3386.8619
|
|
2630 0.24678884 -2213.3236 -2213.3236 -3373.8317 3373.8317
|
|
2640 0.00062209718 -2213.331 -2213.331 -3380.8968 3380.8968
|
|
2650 0.021424465 -2213.3326 -2213.3326 -3384.5444 3384.5444
|
|
2660 0.006715864 -2213.3342 -2213.3342 -3383.1949 3383.1949
|
|
2670 0.023880222 -2213.3352 -2213.3352 -3382.9276 3382.9276
|
|
2680 3.613163e-05 -2213.3363 -2213.3363 -3383.3789 3383.3789
|
|
2690 0.0019911393 -2213.3364 -2213.3364 -3383.4242 3383.4242
|
|
2700 0.010237799 -2213.3369 -2213.3369 -3383.3437 3383.3437
|
|
2710 0.00017477097 -2213.3373 -2213.3373 -3383.3899 3383.3899
|
|
2720 0.00076473221 -2213.3373 -2213.3373 -3383.4177 3383.4177
|
|
2728 0.00021292407 -2213.3373 -2213.3373 -3383.4086 3383.4086
|
|
Loop time of 0.127284 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29716109 -2213.33734486 -2213.3373473
|
|
Force two-norm initial, final = 0.771583 0.00712557
|
|
Force max component initial, final = 0.100529 0.000491577
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.113377 (89.0742)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00101042 (0.793831)
|
|
Outpt time (%) = 0.000799179 (0.627872)
|
|
Other time (%) = 0.0120971 (9.50405)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2728 0 -2213.3373 -2213.3373 -3383.41 3383.41
|
|
2729 3.3104558e-08 -2213.3373 -2213.3373 -3383.41 3383.41
|
|
Loop time of 0.00212121 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373473 -2213.3373473 -2213.3373473
|
|
Force two-norm initial, final = 0.00712557 0.00712557
|
|
Force max component initial, final = 0.000491577 0.000491577
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (87.1755)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.753063)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000256062 (12.0715)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
|
|
2510 0.038705924 -2213.2208 -2213.2208 -3391.5357 3391.5357
|
|
2520 0.3068273 -2213.2365 -2213.2365 -3391.4196 3391.4196
|
|
2530 0.77012137 -2213.2786 -2213.2786 -3384.5112 3384.5112
|
|
2540 0.20976304 -2213.328 -2213.328 -3381.5925 3381.5925
|
|
2550 6.862411e-05 -2213.3297 -2213.3297 -3383.6705 3383.6705
|
|
2560 0.0099273358 -2213.3303 -2213.3303 -3383.8112 3383.8112
|
|
2570 0.055588137 -2213.3335 -2213.3335 -3383.4674 3383.4674
|
|
2580 2.0964003e-05 -2213.3366 -2213.3366 -3383.399 3383.399
|
|
2590 0.0025245334 -2213.3367 -2213.3367 -3383.4334 3383.4334
|
|
2600 0.00018028555 -2213.3372 -2213.3372 -3383.3809 3383.3809
|
|
2610 0.00022049185 -2213.3372 -2213.3372 -3383.4228 3383.4228
|
|
2620 0.0012250191 -2213.3373 -2213.3373 -3383.4262 3383.4262
|
|
2630 4.0521589e-06 -2213.3373 -2213.3373 -3383.4063 3383.4063
|
|
2640 0.00015160998 -2213.3373 -2213.3373 -3383.3931 3383.3931
|
|
2643 0.00026686858 -2213.3373 -2213.3373 -3383.3977 3383.3977
|
|
Loop time of 0.141369 on 1 procs for 143 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.21848619 -2213.33733565 -2213.33733897
|
|
Force two-norm initial, final = 0.704411 0.00767444
|
|
Force max component initial, final = 0.106027 0.000537181
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 143 143
|
|
|
|
Pair time (%) = 0.126051 (89.1644)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.001158 (0.819133)
|
|
Outpt time (%) = 0.000935555 (0.661783)
|
|
Other time (%) = 0.0132246 (9.35468)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2643 0 -2213.3373 -2213.3373 -3383.3995 3383.3995
|
|
2644 3.8401014e-08 -2213.3373 -2213.3373 -3383.3995 3383.3995
|
|
Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733897 -2213.33733897 -2213.33733897
|
|
Force two-norm initial, final = 0.00767444 0.00767444
|
|
Force max component initial, final = 0.000537181 0.000537181
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (87.7344)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.722837)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000243664 (11.5428)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2662 -2213.2662 -3391.6073 3391.6073
|
|
2560 0.0096248857 -2213.2668 -2213.2668 -3391.4146 3391.4146
|
|
2570 0.11661273 -2213.2724 -2213.2724 -3389.5875 3389.5875
|
|
2580 0.4483206 -2213.2996 -2213.2996 -3385.5804 3385.5804
|
|
2590 0.020122509 -2213.3307 -2213.3307 -3383.371 3383.371
|
|
2600 4.4997539e-05 -2213.3315 -2213.3315 -3383.6991 3383.6991
|
|
2610 0.0065563249 -2213.3319 -2213.3319 -3383.6135 3383.6135
|
|
2620 0.041575094 -2213.3343 -2213.3343 -3383.4239 3383.4239
|
|
2630 1.8146689e-05 -2213.3367 -2213.3367 -3383.4563 3383.4563
|
|
2640 0.0016942734 -2213.3368 -2213.3368 -3383.5049 3383.5049
|
|
2650 0.0087667544 -2213.3373 -2213.3373 -3383.3391 3383.3391
|
|
2660 0.0019701006 -2213.3373 -2213.3373 -3383.3724 3383.3724
|
|
2666 9.6124952e-06 -2213.3374 -2213.3374 -3383.3649 3383.3649
|
|
Loop time of 0.115469 on 1 procs for 116 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26622677 -2213.33735039 -2213.33735058
|
|
Force two-norm initial, final = 0.345064 0.00910498
|
|
Force max component initial, final = 0.0373437 0.000780457
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 116 116
|
|
|
|
Pair time (%) = 0.102919 (89.1316)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000929594 (0.80506)
|
|
Outpt time (%) = 0.000742912 (0.643387)
|
|
Other time (%) = 0.0108771 (9.41996)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2666 0 -2213.3374 -2213.3374 -3383.365 3383.365
|
|
2667 5.4051446e-08 -2213.3374 -2213.3374 -3383.365 3383.365
|
|
Loop time of 0.00212598 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735058 -2213.33735058 -2213.33735058
|
|
Force two-norm initial, final = 0.00910498 0.00910498
|
|
Force max component initial, final = 0.000780457 0.000780457
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184989 (87.0136)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.706516)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000261068 (12.2799)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2668 -2213.2668 -3391.8369 3391.8369
|
|
2610 0.014403887 -2213.2677 -2213.2677 -3391.5436 3391.5436
|
|
2620 0.12394366 -2213.2737 -2213.2737 -3389.0496 3389.0496
|
|
2630 0.43469087 -2213.2998 -2213.2998 -3386.0449 3386.0449
|
|
2640 0.053204418 -2213.3306 -2213.3306 -3382.8974 3382.8974
|
|
2650 0.014971974 -2213.3315 -2213.3315 -3383.7526 3383.7526
|
|
2660 0.070565493 -2213.3352 -2213.3352 -3383.5959 3383.5959
|
|
2670 0.02088313 -2213.3366 -2213.3366 -3383.5236 3383.5236
|
|
2680 0.00028862529 -2213.337 -2213.337 -3383.4365 3383.4365
|
|
2690 0.0020119834 -2213.3371 -2213.3371 -3383.4892 3383.4892
|
|
2700 0.00033080693 -2213.3373 -2213.3373 -3383.2236 3383.2236
|
|
2709 0.00049611693 -2213.3374 -2213.3374 -3383.3444 3383.3444
|
|
Loop time of 0.109117 on 1 procs for 109 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26682443 -2213.33735344 -2213.3373567
|
|
Force two-norm initial, final = 0.430468 0.00831366
|
|
Force max component initial, final = 0.0352718 0.000765058
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 109 109
|
|
|
|
Pair time (%) = 0.0967703 (88.6849)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000892878 (0.818275)
|
|
Outpt time (%) = 0.000677109 (0.620534)
|
|
Other time (%) = 0.0107768 (9.87633)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2709 0 -2213.3374 -2213.3374 -3383.3479 3383.3479
|
|
2710 4.5064394e-08 -2213.3374 -2213.3374 -3383.3479 3383.3479
|
|
Loop time of 0.00225496 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373567 -2213.3373567 -2213.3373567
|
|
Force two-norm initial, final = 0.00831366 0.00831366
|
|
Force max component initial, final = 0.000765058 0.000765058
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198317 (87.9467)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.750687)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000254869 (11.3026)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.3 -2213.3 -3387.6226 3387.6226
|
|
2560 0.021928567 -2213.3013 -2213.3013 -3387.4903 3387.4903
|
|
2570 0.15529049 -2213.3096 -2213.3096 -3386.0418 3386.0418
|
|
2580 0.37017857 -2213.3285 -2213.3285 -3381.6262 3381.6262
|
|
2590 0.24536321 -2213.3291 -2213.3291 -3380.7244 3380.7244
|
|
2600 0.047107757 -2213.3329 -2213.3329 -3382.9619 3382.9619
|
|
2610 0.0050505127 -2213.3365 -2213.3365 -3383.2007 3383.2007
|
|
2620 0.00016882305 -2213.337 -2213.337 -3383.009 3383.009
|
|
2630 0.00021013506 -2213.3371 -2213.3371 -3383.4755 3383.4755
|
|
2640 0.0008133154 -2213.3372 -2213.3372 -3383.2271 3383.2271
|
|
2650 0.0001682763 -2213.3373 -2213.3373 -3383.2547 3383.2547
|
|
2660 6.463429e-05 -2213.3373 -2213.3373 -3383.4166 3383.4166
|
|
2670 0.00035425917 -2213.3373 -2213.3373 -3383.4314 3383.4314
|
|
2680 0.0007774323 -2213.3374 -2213.3374 -3383.4153 3383.4153
|
|
2687 0.0002260649 -2213.3374 -2213.3374 -3383.3872 3383.3872
|
|
Loop time of 0.135642 on 1 procs for 137 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29999413 -2213.33738396 -2213.3373849
|
|
Force two-norm initial, final = 0.532617 0.00240984
|
|
Force max component initial, final = 0.0661111 0.000210419
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 137 137
|
|
|
|
Pair time (%) = 0.120646 (88.944)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00110698 (0.816102)
|
|
Outpt time (%) = 0.000871181 (0.642265)
|
|
Other time (%) = 0.0130184 (9.59759)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2687 0 -2213.3374 -2213.3374 -3383.3888 3383.3888
|
|
2688 3.7863941e-09 -2213.3374 -2213.3374 -3383.3888 3383.3888
|
|
Loop time of 0.0021131 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373849 -2213.3373849 -2213.3373849
|
|
Force two-norm initial, final = 0.00240984 0.00240984
|
|
Force max component initial, final = 0.000210419 0.000210419
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (87.6453)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.857497)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000242949 (11.4972)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2971 -2213.2971 -3383.0832 3383.0832
|
|
2610 0.026711301 -2213.2987 -2213.2987 -3383.1998 3383.1998
|
|
2620 0.17872613 -2213.3083 -2213.3083 -3384.3104 3384.3104
|
|
2630 0.29216294 -2213.3208 -2213.3208 -3382.9059 3382.9059
|
|
2640 0.17152274 -2213.3341 -2213.3341 -3382.8099 3382.8099
|
|
2650 0.00010727926 -2213.336 -2213.336 -3383.8358 3383.8358
|
|
2660 0.0048611717 -2213.3364 -2213.3364 -3383.4288 3383.4288
|
|
2670 0.013957165 -2213.3369 -2213.3369 -3383.4417 3383.4417
|
|
2680 0.00069180292 -2213.337 -2213.337 -3383.5594 3383.5594
|
|
2690 0.0013629117 -2213.3371 -2213.3371 -3383.2408 3383.2408
|
|
2700 0.00080794577 -2213.3372 -2213.3372 -3383.3853 3383.3853
|
|
2710 0.0034196705 -2213.3373 -2213.3373 -3383.4444 3383.4444
|
|
2720 0.00016531188 -2213.3373 -2213.3373 -3383.4241 3383.4241
|
|
2730 0.00043340321 -2213.3373 -2213.3373 -3383.3809 3383.3809
|
|
2740 0.00043671154 -2213.3374 -2213.3374 -3383.3907 3383.3907
|
|
2750 5.5303864e-05 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2755 9.3085976e-05 -2213.3374 -2213.3374 -3383.392 3383.392
|
|
Loop time of 0.154318 on 1 procs for 155 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29711701 -2213.33737005 -2213.33737156
|
|
Force two-norm initial, final = 0.587493 0.00722083
|
|
Force max component initial, final = 0.155851 0.000534424
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 155 155
|
|
|
|
Pair time (%) = 0.137447 (89.0672)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00125623 (0.814052)
|
|
Outpt time (%) = 0.00099802 (0.64673)
|
|
Other time (%) = 0.014617 (9.47199)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2755 0 -2213.3374 -2213.3374 -3383.3927 3383.3927
|
|
2756 3.3995584e-08 -2213.3374 -2213.3374 -3383.3927 3383.3927
|
|
Loop time of 0.00212216 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737156 -2213.33737156 -2213.33737156
|
|
Force two-norm initial, final = 0.00722083 0.00722083
|
|
Force max component initial, final = 0.000534424 0.000534424
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (87.125)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.707786)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000258207 (12.1672)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.2674 -2213.2674 -3388.5439 3388.5439
|
|
2660 0.029422713 -2213.2692 -2213.2692 -3388.1233 3388.1233
|
|
2670 0.23826406 -2213.2819 -2213.2819 -3385.013 3385.013
|
|
2680 0.44135915 -2213.3051 -2213.3051 -3387.2843 3387.2843
|
|
2690 0.083231362 -2213.3323 -2213.3323 -3380.9013 3380.9013
|
|
2700 0.020457728 -2213.3338 -2213.3338 -3383.6899 3383.6899
|
|
2710 0.0047549581 -2213.3349 -2213.3349 -3383.3367 3383.3367
|
|
2720 0.015858244 -2213.3357 -2213.3357 -3382.2911 3382.2911
|
|
2730 0.00028637779 -2213.336 -2213.336 -3383.5766 3383.5766
|
|
2740 0.0030536443 -2213.3362 -2213.3362 -3383.1699 3383.1699
|
|
2750 0.00013067807 -2213.3369 -2213.3369 -3383.3154 3383.3154
|
|
2760 0.0002403376 -2213.3369 -2213.3369 -3383.4779 3383.4779
|
|
2770 0.0021467215 -2213.3371 -2213.3371 -3383.3986 3383.3986
|
|
2780 0.0012068061 -2213.3373 -2213.3373 -3383.4572 3383.4572
|
|
2788 0.00064752473 -2213.3374 -2213.3374 -3383.3977 3383.3977
|
|
Loop time of 0.136843 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26741817 -2213.33735694 -2213.33735985
|
|
Force two-norm initial, final = 0.613243 0.00594813
|
|
Force max component initial, final = 0.0841646 0.000410054
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.122091 (89.2198)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00111485 (0.814689)
|
|
Outpt time (%) = 0.000867367 (0.633841)
|
|
Other time (%) = 0.0127697 (9.33164)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2788 0 -2213.3374 -2213.3374 -3383.4022 3383.4022
|
|
2789 2.3067999e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022
|
|
Loop time of 0.00211191 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735985 -2213.33735985 -2213.33735985
|
|
Force two-norm initial, final = 0.00594813 0.00594813
|
|
Force max component initial, final = 0.000410054 0.000410054
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (87.5593)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.812825)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000245571 (11.6279)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.3129 -2213.3129 -3385.0411 3385.0411
|
|
2610 0.024012459 -2213.3143 -2213.3143 -3385.0428 3385.0428
|
|
2620 0.1560188 -2213.3226 -2213.3226 -3384.6054 3384.6054
|
|
2630 0.17845567 -2213.3296 -2213.3296 -3381.431 3381.431
|
|
2640 0.055799882 -2213.3331 -2213.3331 -3382.2834 3382.2834
|
|
2650 0.013796258 -2213.334 -2213.334 -3384.1597 3384.1597
|
|
2660 0.059102094 -2213.336 -2213.336 -3383.1694 3383.1694
|
|
2670 0.0037539485 -2213.3362 -2213.3362 -3382.8883 3382.8883
|
|
2680 0.00049010295 -2213.3365 -2213.3365 -3383.662 3383.662
|
|
2690 0.0022027486 -2213.3366 -2213.3366 -3383.2734 3383.2734
|
|
2700 0.009355136 -2213.337 -2213.337 -3382.8801 3382.8801
|
|
2710 0.0011540265 -2213.3373 -2213.3373 -3383.2751 3383.2751
|
|
2720 7.9064641e-05 -2213.3373 -2213.3373 -3383.4395 3383.4395
|
|
2730 0.00034270793 -2213.3373 -2213.3373 -3383.3897 3383.3897
|
|
Loop time of 0.130639 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31286579 -2213.33732883 -2213.33733305
|
|
Force two-norm initial, final = 0.558311 0.00978883
|
|
Force max component initial, final = 0.0508449 0.000698887
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.114748 (87.8364)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00104308 (0.798447)
|
|
Outpt time (%) = 0.000797987 (0.610834)
|
|
Other time (%) = 0.0140493 (10.7543)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2730 0 -2213.3373 -2213.3373 -3383.392 3383.392
|
|
2731 6.2475607e-08 -2213.3373 -2213.3373 -3383.392 3383.392
|
|
Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733305 -2213.33733305 -2213.33733305
|
|
Force two-norm initial, final = 0.00978883 0.00978883
|
|
Force max component initial, final = 0.000698887 0.000698887
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185299 (86.5865)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.735294)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00027132 (12.6783)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.2666 -2213.2666 -3392.0158 3392.0158
|
|
2660 0.011474406 -2213.2673 -2213.2673 -3391.7497 3391.7497
|
|
2670 0.10295297 -2213.2728 -2213.2728 -3389.5534 3389.5534
|
|
2680 0.53473073 -2213.3008 -2213.3008 -3384.884 3384.884
|
|
2690 0.10162293 -2213.3324 -2213.3324 -3381.969 3381.969
|
|
2700 0.00015196268 -2213.3329 -2213.3329 -3383.9723 3383.9723
|
|
2710 0.0093554635 -2213.3335 -2213.3335 -3383.2729 3383.2729
|
|
2720 0.034363237 -2213.3351 -2213.3351 -3383.7761 3383.7761
|
|
2730 0.00025311486 -2213.336 -2213.336 -3383.6421 3383.6421
|
|
2740 0.0032605926 -2213.3362 -2213.3362 -3383.3804 3383.3804
|
|
2750 0.018372607 -2213.3371 -2213.3371 -3383.1258 3383.1258
|
|
2760 0.00083597039 -2213.3373 -2213.3373 -3383.3835 3383.3835
|
|
2770 0.00019239661 -2213.3373 -2213.3373 -3383.4435 3383.4435
|
|
2780 0.00063477799 -2213.3373 -2213.3373 -3383.4021 3383.4021
|
|
2789 8.5905646e-05 -2213.3373 -2213.3373 -3383.3926 3383.3926
|
|
Loop time of 0.139723 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26663662 -2213.33734105 -2213.33734249
|
|
Force two-norm initial, final = 0.382699 0.00814832
|
|
Force max component initial, final = 0.0337523 0.000611296
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.122969 (88.0094)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00111747 (0.799775)
|
|
Outpt time (%) = 0.000871658 (0.623848)
|
|
Other time (%) = 0.0147645 (10.567)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2789 0 -2213.3373 -2213.3373 -3383.3932 3383.3932
|
|
2790 4.3289701e-08 -2213.3373 -2213.3373 -3383.3932 3383.3932
|
|
Loop time of 0.00236702 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734249 -2213.33734249 -2213.33734249
|
|
Force two-norm initial, final = 0.00814832 0.00814832
|
|
Force max component initial, final = 0.000611296 0.000611296
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00199413 (84.2466)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.674859)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000356913 (15.0786)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3094 -2213.3094 -3387.1922 3387.1922
|
|
2710 0.0085597116 -2213.3099 -2213.3099 -3386.9684 3386.9684
|
|
2720 0.080153038 -2213.3141 -2213.3141 -3385.0813 3385.0813
|
|
2730 0.23945081 -2213.3265 -2213.3265 -3382.4117 3382.4117
|
|
2740 0.024467383 -2213.3318 -2213.3318 -3384.5894 3384.5894
|
|
2750 0.0020719009 -2213.3348 -2213.3348 -3385.4194 3385.4194
|
|
2760 0.0065729328 -2213.3358 -2213.3358 -3383.1408 3383.1408
|
|
2770 0.001094628 -2213.336 -2213.336 -3383.7208 3383.7208
|
|
2780 0.007423536 -2213.3364 -2213.3364 -3383.4453 3383.4453
|
|
2790 0.00086693863 -2213.3371 -2213.3371 -3384.4478 3384.4478
|
|
2800 0.0013914678 -2213.3373 -2213.3373 -3383.5232 3383.5232
|
|
2810 0.00017121774 -2213.3373 -2213.3373 -3383.4228 3383.4228
|
|
2820 0.00066348549 -2213.3373 -2213.3373 -3383.4943 3383.4943
|
|
2822 0.0008368768 -2213.3374 -2213.3374 -3383.4421 3383.4421
|
|
Loop time of 0.124904 on 1 procs for 122 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30941025 -2213.33734449 -2213.33735239
|
|
Force two-norm initial, final = 0.328645 0.00830224
|
|
Force max component initial, final = 0.0555676 0.000661061
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 122 122
|
|
|
|
Pair time (%) = 0.110055 (88.1117)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0010066 (0.805902)
|
|
Outpt time (%) = 0.00087285 (0.698817)
|
|
Other time (%) = 0.0129695 (10.3836)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2822 0 -2213.3374 -2213.3374 -3383.4478 3383.4478
|
|
2823 4.4940607e-08 -2213.3374 -2213.3374 -3383.4478 3383.4478
|
|
Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735239 -2213.33735239 -2213.33735239
|
|
Force two-norm initial, final = 0.00830224 0.00830224
|
|
Force max component initial, final = 0.000661061 0.000661061
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184488 (83.5908)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.734579)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000345945 (15.6746)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.2839 -2213.2839 -3387.3381 3387.3381
|
|
2660 0.011839027 -2213.2846 -2213.2846 -3387.3736 3387.3736
|
|
2670 0.088700033 -2213.2892 -2213.2892 -3387.3693 3387.3693
|
|
2680 0.36427115 -2213.3101 -2213.3101 -3383.4036 3383.4036
|
|
2690 0.10534584 -2213.332 -2213.332 -3383.3251 3383.3251
|
|
2700 0.014083164 -2213.3329 -2213.3329 -3383.6727 3383.6727
|
|
2710 0.0032538307 -2213.3347 -2213.3347 -3382.9293 3382.9293
|
|
2720 0.0064724875 -2213.336 -2213.336 -3383.5195 3383.5195
|
|
2730 0.00097495039 -2213.3361 -2213.3361 -3383.4566 3383.4566
|
|
2740 0.004818855 -2213.3364 -2213.3364 -3383.4817 3383.4817
|
|
2750 0.023677686 -2213.3369 -2213.3369 -3383.0483 3383.0483
|
|
2760 0.0022853236 -2213.3373 -2213.3373 -3383.4009 3383.4009
|
|
2770 0.00016480837 -2213.3373 -2213.3373 -3383.4036 3383.4036
|
|
2780 0.00064945216 -2213.3373 -2213.3373 -3383.3904 3383.3904
|
|
2783 0.00095890265 -2213.3373 -2213.3373 -3383.3858 3383.3858
|
|
Loop time of 0.133418 on 1 procs for 133 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28389721 -2213.33733035 -2213.33734135
|
|
Force two-norm initial, final = 0.392792 0.00990066
|
|
Force max component initial, final = 0.0302612 0.000635432
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 133 133
|
|
|
|
Pair time (%) = 0.117426 (88.0139)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00105119 (0.78789)
|
|
Outpt time (%) = 0.000871897 (0.653507)
|
|
Other time (%) = 0.0140686 (10.5448)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2783 0 -2213.3373 -2213.3373 -3383.3923 3383.3923
|
|
2784 6.3911167e-08 -2213.3373 -2213.3373 -3383.3923 3383.3923
|
|
Loop time of 0.00211287 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734135 -2213.33734135 -2213.33734135
|
|
Force two-norm initial, final = 0.00990066 0.00990066
|
|
Force max component initial, final = 0.000635432 0.000635432
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186205 (88.1291)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.767321)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000234604 (11.1036)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.2586 -2213.2586 -3391.4332 3391.4332
|
|
2710 0.082101662 -2213.2634 -2213.2634 -3390.511 3390.511
|
|
2720 0.32814875 -2213.2811 -2213.2811 -3383.6167 3383.6167
|
|
2730 0.40142879 -2213.2984 -2213.2984 -3390.2594 3390.2594
|
|
2740 0.0012930956 -2213.318 -2213.318 -3388.0956 3388.0956
|
|
2750 0.054325127 -2213.3216 -2213.3216 -3383.5104 3383.5104
|
|
2760 0.2406098 -2213.3309 -2213.3309 -3381.6804 3381.6804
|
|
2770 0.01316281 -2213.3322 -2213.3322 -3384.8502 3384.8502
|
|
2780 0.0017772697 -2213.3332 -2213.3332 -3383.1487 3383.1487
|
|
2790 0.010195411 -2213.3338 -2213.3338 -3384.078 3384.078
|
|
2800 0.039560008 -2213.3358 -2213.3358 -3384.3743 3384.3743
|
|
2810 0.0011629948 -2213.337 -2213.337 -3383.6226 3383.6226
|
|
2820 0.0001331887 -2213.3371 -2213.3371 -3383.3772 3383.3772
|
|
2830 0.0011943374 -2213.3371 -2213.3371 -3383.4371 3383.4371
|
|
2840 0.0039737228 -2213.3373 -2213.3373 -3383.1072 3383.1072
|
|
2850 0.00026124536 -2213.3374 -2213.3374 -3383.3961 3383.3961
|
|
Loop time of 0.148472 on 1 procs for 150 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25858293 -2213.33736825 -2213.33736989
|
|
Force two-norm initial, final = 1.04924 0.00543455
|
|
Force max component initial, final = 0.121916 0.000526651
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 150 150
|
|
|
|
Pair time (%) = 0.133126 (89.6643)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00121188 (0.816235)
|
|
Outpt time (%) = 0.000938654 (0.632209)
|
|
Other time (%) = 0.013195 (8.88722)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3374 -2213.3374 -3383.3979 3383.3979
|
|
2851 1.9256458e-08 -2213.3374 -2213.3374 -3383.3979 3383.3979
|
|
Loop time of 0.0021081 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736989 -2213.33736989 -2213.33736989
|
|
Force two-norm initial, final = 0.00543455 0.00543455
|
|
Force max component initial, final = 0.000526651 0.000526651
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (87.8534)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.746437)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000240326 (11.4001)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.2899 -2213.2899 -3391.4876 3391.4876
|
|
2760 0.014074974 -2213.2907 -2213.2907 -3391.1106 3391.1106
|
|
2770 0.12670339 -2213.2973 -2213.2973 -3388.0414 3388.0414
|
|
2780 0.41558642 -2213.3205 -2213.3205 -3385.347 3385.347
|
|
2790 0.032035556 -2213.3294 -2213.3294 -3385.593 3385.593
|
|
2800 0.019528299 -2213.3326 -2213.3326 -3383.526 3383.526
|
|
2810 0.007772179 -2213.333 -2213.333 -3383.9986 3383.9986
|
|
2820 0.026417942 -2213.3344 -2213.3344 -3384.1261 3384.1261
|
|
2830 6.0513449e-05 -2213.336 -2213.336 -3383.7579 3383.7579
|
|
2840 3.2154235e-05 -2213.3361 -2213.3361 -3383.4948 3383.4948
|
|
2850 0.0014244056 -2213.3362 -2213.3362 -3383.5232 3383.5232
|
|
2860 0.0090372275 -2213.3367 -2213.3367 -3383.3478 3383.3478
|
|
2870 7.7543197e-06 -2213.3373 -2213.3373 -3383.3872 3383.3872
|
|
2880 9.7489476e-06 -2213.3373 -2213.3373 -3383.4144 3383.4144
|
|
2890 0.00019452987 -2213.3373 -2213.3373 -3383.3944 3383.3944
|
|
2899 0.00088417604 -2213.3373 -2213.3373 -3383.3863 3383.3863
|
|
Loop time of 0.153258 on 1 procs for 149 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28989121 -2213.3373309 -2213.33734027
|
|
Force two-norm initial, final = 0.423421 0.00760752
|
|
Force max component initial, final = 0.0519814 0.000522813
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 149 149
|
|
|
|
Pair time (%) = 0.131388 (85.7298)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00119519 (0.779857)
|
|
Outpt time (%) = 0.000926495 (0.604533)
|
|
Other time (%) = 0.0197484 (12.8858)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2899 0 -2213.3373 -2213.3373 -3383.3924 3383.3924
|
|
2900 3.773415e-08 -2213.3373 -2213.3373 -3383.3924 3383.3924
|
|
Loop time of 0.00244999 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734027 -2213.33734027 -2213.33734027
|
|
Force two-norm initial, final = 0.00760752 0.00760752
|
|
Force max component initial, final = 0.000522813 0.000522813
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198603 (81.0627)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.62281)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000448704 (18.3145)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3146 -2213.3146 -3373.9585 3373.9585
|
|
2710 0.022235945 -2213.3159 -2213.3159 -3375.6989 3375.6989
|
|
2720 0.10016167 -2213.3214 -2213.3214 -3387.8421 3387.8421
|
|
2730 0.13921509 -2213.3268 -2213.3268 -3374.0037 3374.0037
|
|
2740 0.22213934 -2213.3353 -2213.3353 -3381.2189 3381.2189
|
|
2750 4.1113129e-05 -2213.3357 -2213.3357 -3384.1085 3384.1085
|
|
2760 0.003321959 -2213.3359 -2213.3359 -3383.4274 3383.4274
|
|
2770 0.011586345 -2213.3365 -2213.3365 -3383.8676 3383.8676
|
|
2780 9.4651421e-06 -2213.3372 -2213.3372 -3383.433 3383.433
|
|
2790 0.00067870001 -2213.3372 -2213.3372 -3383.377 3383.377
|
|
2800 0.00011146427 -2213.3373 -2213.3373 -3383.4334 3383.4334
|
|
2810 8.2763747e-05 -2213.3373 -2213.3373 -3383.3946 3383.3946
|
|
2820 0.00039409013 -2213.3373 -2213.3373 -3383.3694 3383.3694
|
|
2828 0.0001624835 -2213.3374 -2213.3374 -3383.398 3383.398
|
|
Loop time of 0.128532 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31461564 -2213.3373654 -2213.33736717
|
|
Force two-norm initial, final = 0.54292 0.00554684
|
|
Force max component initial, final = 0.068995 0.000517042
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.113008 (87.9218)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00102115 (0.794469)
|
|
Outpt time (%) = 0.00079608 (0.619363)
|
|
Other time (%) = 0.0137072 (10.6644)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2828 0 -2213.3374 -2213.3374 -3383.3991 3383.3991
|
|
2829 2.00604e-08 -2213.3374 -2213.3374 -3383.3991 3383.3991
|
|
Loop time of 0.00213695 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736717 -2213.33736717 -2213.33736717
|
|
Force two-norm initial, final = 0.00554684 0.00554684
|
|
Force max component initial, final = 0.000517042 0.000517042
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (86.6228)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.714047)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000270605 (12.6632)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.2503 -2213.2503 -3383.6852 3383.6852
|
|
2760 0.056415708 -2213.2536 -2213.2536 -3384.3678 3384.3678
|
|
2770 0.32926221 -2213.2711 -2213.2711 -3388.7213 3388.7213
|
|
2780 0.50761211 -2213.2963 -2213.2963 -3378.2813 3378.2813
|
|
2790 0.83463839 -2213.3313 -2213.3313 -3375.1945 3375.1945
|
|
2800 0.0004959604 -2213.3345 -2213.3345 -3382.7693 3382.7693
|
|
2810 0.012032982 -2213.3352 -2213.3352 -3383.689 3383.689
|
|
2820 0.00083807003 -2213.3359 -2213.3359 -3383.2896 3383.2896
|
|
2830 0.0071682256 -2213.3363 -2213.3363 -3383.5793 3383.5793
|
|
2840 0.0048919848 -2213.337 -2213.337 -3383.3815 3383.3815
|
|
2850 0.00071114367 -2213.337 -2213.337 -3383.4189 3383.4189
|
|
2860 0.0042737671 -2213.3373 -2213.3373 -3383.3888 3383.3888
|
|
2865 3.9868086e-05 -2213.3373 -2213.3373 -3383.3836 3383.3836
|
|
Loop time of 0.116174 on 1 procs for 115 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25025365 -2213.33733505 -2213.33733613
|
|
Force two-norm initial, final = 0.860195 0.00820684
|
|
Force max component initial, final = 0.121135 0.000597253
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 115 115
|
|
|
|
Pair time (%) = 0.101935 (87.7435)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000945807 (0.814129)
|
|
Outpt time (%) = 0.000730038 (0.6284)
|
|
Other time (%) = 0.012563 (10.8139)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2865 0 -2213.3373 -2213.3373 -3383.3839 3383.3839
|
|
2866 4.3913725e-08 -2213.3373 -2213.3373 -3383.3839 3383.3839
|
|
Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733613 -2213.33733613 -2213.33733613
|
|
Force two-norm initial, final = 0.00820684 0.00820684
|
|
Force max component initial, final = 0.000597253 0.000597253
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (86.1805)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.699301)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000281811 (13.1202)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.3077 -2213.3077 -3386.6943 3386.6943
|
|
2810 0.0085749376 -2213.3082 -2213.3082 -3386.6775 3386.6775
|
|
2820 0.074937378 -2213.3122 -2213.3122 -3386.4285 3386.4285
|
|
2830 0.2501625 -2213.3258 -2213.3258 -3383.8073 3383.8073
|
|
2840 0.039151515 -2213.3349 -2213.3349 -3382.6355 3382.6355
|
|
2850 0.011650425 -2213.3355 -2213.3355 -3382.8472 3382.8472
|
|
2860 0.0016466882 -2213.3364 -2213.3364 -3383.1897 3383.1897
|
|
2870 0.00062511695 -2213.3365 -2213.3365 -3383.207 3383.207
|
|
2880 0.0050659513 -2213.3368 -2213.3368 -3383.2167 3383.2167
|
|
2890 0.00069357576 -2213.3373 -2213.3373 -3383.5714 3383.5714
|
|
2900 7.871773e-07 -2213.3373 -2213.3373 -3383.5234 3383.5234
|
|
2910 0.00012447788 -2213.3373 -2213.3373 -3383.4962 3383.4962
|
|
2920 0.00045240171 -2213.3374 -2213.3374 -3383.4371 3383.4371
|
|
2926 1.4678376e-05 -2213.3374 -2213.3374 -3383.4056 3383.4056
|
|
Loop time of 0.127388 on 1 procs for 126 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30765824 -2213.33736497 -2213.33736532
|
|
Force two-norm initial, final = 0.32996 0.00539294
|
|
Force max component initial, final = 0.063675 0.000387227
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 126 126
|
|
|
|
Pair time (%) = 0.111656 (87.6505)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00101948 (0.800293)
|
|
Outpt time (%) = 0.000802994 (0.630353)
|
|
Other time (%) = 0.0139093 (10.9189)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2926 0 -2213.3374 -2213.3374 -3383.4057 3383.4057
|
|
2927 1.8962692e-08 -2213.3374 -2213.3374 -3383.4057 3383.4057
|
|
Loop time of 0.0022409 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736532 -2213.33736532 -2213.33736532
|
|
Force two-norm initial, final = 0.00539294 0.00539294
|
|
Force max component initial, final = 0.000387227 0.000387227
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (82.5088)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.670284)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00037694 (16.8209)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.3254 -2213.3254 -3384.6164 3384.6164
|
|
2760 0.015890016 -2213.3264 -2213.3264 -3384.4924 3384.4924
|
|
2770 0.11150408 -2213.3319 -2213.3319 -3383.3643 3383.3643
|
|
2780 0.070884376 -2213.3335 -2213.3335 -3383.2155 3383.2155
|
|
2790 0.14362569 -2213.3358 -2213.3358 -3382.2172 3382.2172
|
|
2800 0.013396375 -2213.3369 -2213.3369 -3383.1707 3383.1707
|
|
2810 0.0018843473 -2213.337 -2213.337 -3383.2827 3383.2827
|
|
2820 0.0036860052 -2213.3372 -2213.3372 -3383.3384 3383.3384
|
|
2830 0.0095811524 -2213.3373 -2213.3373 -3383.1891 3383.1891
|
|
2840 9.6806473e-06 -2213.3373 -2213.3373 -3383.4779 3383.4779
|
|
2850 0.00020806249 -2213.3374 -2213.3374 -3383.4038 3383.4038
|
|
2860 1.3284203e-05 -2213.3374 -2213.3374 -3383.4251 3383.4251
|
|
2870 5.5562711e-06 -2213.3374 -2213.3374 -3383.4017 3383.4017
|
|
2880 5.481688e-05 -2213.3374 -2213.3374 -3383.4086 3383.4086
|
|
2890 0.00017677791 -2213.3374 -2213.3374 -3383.3678 3383.3678
|
|
2893 1.7610158e-05 -2213.3374 -2213.3374 -3383.3862 3383.3862
|
|
Loop time of 0.142275 on 1 procs for 143 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32544957 -2213.33738715 -2213.33738747
|
|
Force two-norm initial, final = 0.452591 0.0021779
|
|
Force max component initial, final = 0.0407889 0.000206835
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 143 143
|
|
|
|
Pair time (%) = 0.125749 (88.3845)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00113583 (0.798332)
|
|
Outpt time (%) = 0.000938177 (0.659412)
|
|
Other time (%) = 0.014452 (10.1578)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2893 0 -2213.3374 -2213.3374 -3383.3863 3383.3863
|
|
2894 3.0926175e-09 -2213.3374 -2213.3374 -3383.3863 3383.3863
|
|
Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738747 -2213.33738747 -2213.33738747
|
|
Force two-norm initial, final = 0.0021779 0.0021779
|
|
Force max component initial, final = 0.000206835 0.000206835
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018611 (88.1635)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.768014)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00023365 (11.0684)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.2914 -2213.2914 -3383.0809 3383.0809
|
|
2810 0.019133194 -2213.2925 -2213.2925 -3383.616 3383.616
|
|
2820 0.13142856 -2213.2991 -2213.2991 -3387.2942 3387.2942
|
|
2830 0.29592156 -2213.3149 -2213.3149 -3381.9314 3381.9314
|
|
2840 0.16428124 -2213.3331 -2213.3331 -3382.3131 3382.3131
|
|
2850 3.6668199e-05 -2213.3338 -2213.3338 -3383.4267 3383.4267
|
|
2860 0.0047952164 -2213.334 -2213.334 -3383.469 3383.469
|
|
2870 0.026793574 -2213.3356 -2213.3356 -3383.3972 3383.3972
|
|
2880 1.4106479e-05 -2213.337 -2213.337 -3383.5488 3383.5488
|
|
2890 0.0012637482 -2213.3371 -2213.3371 -3383.3809 3383.3809
|
|
2900 0.00026657808 -2213.3373 -2213.3373 -3383.2971 3383.2971
|
|
2910 0.00023192101 -2213.3373 -2213.3373 -3383.4218 3383.4218
|
|
2920 6.1942982e-05 -2213.3373 -2213.3373 -3383.3965 3383.3965
|
|
2930 0.00044794533 -2213.3373 -2213.3373 -3383.3989 3383.3989
|
|
Loop time of 0.129512 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29142085 -2213.33731149 -2213.33731632
|
|
Force two-norm initial, final = 0.498739 0.00937617
|
|
Force max component initial, final = 0.0970619 0.00061883
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.115313 (89.0363)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00105429 (0.814045)
|
|
Outpt time (%) = 0.000799179 (0.617069)
|
|
Other time (%) = 0.0123458 (9.53254)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2930 0 -2213.3373 -2213.3373 -3383.402 3383.402
|
|
2931 5.7319211e-08 -2213.3373 -2213.3373 -3383.402 3383.402
|
|
Loop time of 0.00212193 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33731632 -2213.33731632 -2213.33731632
|
|
Force two-norm initial, final = 0.00937617 0.00937617
|
|
Force max component initial, final = 0.00061883 0.00061883
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (87.1461)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.808989)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000255585 (12.0449)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3032 -2213.3032 -3384.6982 3384.6982
|
|
2860 0.033135019 -2213.3052 -2213.3052 -3384.6095 3384.6095
|
|
2870 0.13879147 -2213.3125 -2213.3125 -3383.7271 3383.7271
|
|
2880 0.21425982 -2213.3229 -2213.3229 -3383.9267 3383.9267
|
|
2890 0.00056618699 -2213.3295 -2213.3295 -3383.7671 3383.7671
|
|
2900 0.019950591 -2213.3309 -2213.3309 -3383.8908 3383.8908
|
|
2910 0.10336305 -2213.3347 -2213.3347 -3383.1996 3383.1996
|
|
2920 0.013973061 -2213.3355 -2213.3355 -3383.3642 3383.3642
|
|
2930 0.0059132857 -2213.3365 -2213.3365 -3383.4796 3383.4796
|
|
2940 0.0018706509 -2213.3366 -2213.3366 -3383.3968 3383.3968
|
|
2950 0.010829324 -2213.3368 -2213.3368 -3383.1394 3383.1394
|
|
2960 0.00012218791 -2213.3372 -2213.3372 -3383.4155 3383.4155
|
|
2970 0.0013931146 -2213.3372 -2213.3372 -3383.4057 3383.4057
|
|
2980 8.9504513e-05 -2213.3374 -2213.3374 -3383.3907 3383.3907
|
|
2982 0.00064427168 -2213.3374 -2213.3374 -3383.3965 3383.3965
|
|
Loop time of 0.131934 on 1 procs for 132 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30322143 -2213.33737965 -2213.33738855
|
|
Force two-norm initial, final = 0.666257 0.00292406
|
|
Force max component initial, final = 0.0846798 0.000240275
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 132 132
|
|
|
|
Pair time (%) = 0.117321 (88.9242)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00104952 (0.795488)
|
|
Outpt time (%) = 0.000876188 (0.664111)
|
|
Other time (%) = 0.012687 (9.61615)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2982 0 -2213.3374 -2213.3374 -3383.4009 3383.4009
|
|
2983 5.5747043e-09 -2213.3374 -2213.3374 -3383.4009 3383.4009
|
|
Loop time of 0.00209284 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738855 -2213.33738855 -2213.33738855
|
|
Force two-norm initial, final = 0.00292406 0.00292406
|
|
Force max component initial, final = 0.000240275 0.000240275
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (88.4028)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.729095)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000227451 (10.8681)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.2993 -2213.2993 -3398.9554 3398.9554
|
|
2810 0.014300933 -2213.3001 -2213.3001 -3397.3707 3397.3707
|
|
2820 0.085754702 -2213.3046 -2213.3046 -3384.8081 3384.8081
|
|
2830 0.2501835 -2213.3186 -2213.3186 -3391.5516 3391.5516
|
|
2840 0.078816551 -2213.3337 -2213.3337 -3383.7425 3383.7425
|
|
2850 0.017022376 -2213.3341 -2213.3341 -3380.0697 3380.0697
|
|
2860 0.0090341944 -2213.3347 -2213.3347 -3383.5507 3383.5507
|
|
2870 0.020323396 -2213.3356 -2213.3356 -3380.0988 3380.0988
|
|
2880 0.00047902136 -2213.3364 -2213.3364 -3382.5615 3382.5615
|
|
2890 0.0021428288 -2213.3366 -2213.3366 -3384.1754 3384.1754
|
|
2900 0.0013664899 -2213.3369 -2213.3369 -3383.4107 3383.4107
|
|
2910 0.0036660604 -2213.337 -2213.337 -3382.9612 3382.9612
|
|
2920 7.6051401e-05 -2213.3372 -2213.3372 -3383.3394 3383.3394
|
|
2930 0.0005248383 -2213.3372 -2213.3372 -3383.4585 3383.4585
|
|
2940 0.0002103854 -2213.3373 -2213.3373 -3383.4389 3383.4389
|
|
2941 0.00030318705 -2213.3373 -2213.3373 -3383.4076 3383.4076
|
|
Loop time of 0.139281 on 1 procs for 141 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29925176 -2213.33732341 -2213.33732717
|
|
Force two-norm initial, final = 0.434158 0.00893565
|
|
Force max component initial, final = 0.0470028 0.000594362
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 141 141
|
|
|
|
Pair time (%) = 0.124336 (89.2702)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00112438 (0.807276)
|
|
Outpt time (%) = 0.000935078 (0.67136)
|
|
Other time (%) = 0.0128851 (9.25115)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2941 0 -2213.3373 -2213.3373 -3383.4097 3383.4097
|
|
2942 5.2059646e-08 -2213.3373 -2213.3373 -3383.4097 3383.4097
|
|
Loop time of 0.00212216 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732717 -2213.33732717 -2213.33732717
|
|
Force two-norm initial, final = 0.00893565 0.00893565
|
|
Force max component initial, final = 0.000594362 0.000594362
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (87.7879)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.853837)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000241041 (11.3583)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.2975 -2213.2975 -3387.9847 3387.9847
|
|
2860 0.0055823181 -2213.2978 -2213.2978 -3387.9403 3387.9403
|
|
2870 0.061667606 -2213.3009 -2213.3009 -3387.3866 3387.3866
|
|
2880 0.28040102 -2213.3169 -2213.3169 -3383.542 3383.542
|
|
2890 0.016425309 -2213.3362 -2213.3362 -3381.9879 3381.9879
|
|
2900 0.0036740577 -2213.337 -2213.337 -3383.0278 3383.0278
|
|
2910 0.00068718826 -2213.3372 -2213.3372 -3383.243 3383.243
|
|
2920 1.2210735e-05 -2213.3372 -2213.3372 -3383.1796 3383.1796
|
|
2930 0.00062648135 -2213.3373 -2213.3373 -3383.3937 3383.3937
|
|
2940 0.00020952687 -2213.3373 -2213.3373 -3383.4007 3383.4007
|
|
2950 2.3197768e-06 -2213.3374 -2213.3374 -3383.422 3383.422
|
|
2953 3.4134449e-05 -2213.3374 -2213.3374 -3383.3966 3383.3966
|
|
Loop time of 0.102542 on 1 procs for 103 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29749871 -2213.33735594 -2213.33735665
|
|
Force two-norm initial, final = 0.264156 0.00652339
|
|
Force max component initial, final = 0.028943 0.000510343
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 103 103
|
|
|
|
Pair time (%) = 0.0914626 (89.1953)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000837803 (0.817034)
|
|
Outpt time (%) = 0.000663996 (0.647536)
|
|
Other time (%) = 0.00957751 (9.34009)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2953 0 -2213.3374 -2213.3374 -3383.3968 3383.3968
|
|
2954 2.7745659e-08 -2213.3374 -2213.3374 -3383.3968 3383.3968
|
|
Loop time of 0.00212383 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735665 -2213.33735665 -2213.33735665
|
|
Force two-norm initial, final = 0.00652339 0.00652339
|
|
Force max component initial, final = 0.000510343 0.000510343
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184512 (86.877)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.763359)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000262499 (12.3597)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.2605 -2213.2605 -3387.5271 3387.5271
|
|
2910 0.023532648 -2213.2619 -2213.2619 -3387.715 3387.715
|
|
2920 0.21687818 -2213.2733 -2213.2733 -3388.6457 3388.6457
|
|
2930 0.52869335 -2213.3017 -2213.3017 -3381.5177 3381.5177
|
|
2940 0.11049193 -2213.3284 -2213.3284 -3376.6317 3376.6317
|
|
2950 0.045043611 -2213.3359 -2213.3359 -3381.1128 3381.1128
|
|
2960 0.0017087296 -2213.3369 -2213.3369 -3383.4991 3383.4991
|
|
2970 0.0031564971 -2213.3371 -2213.3371 -3383.4986 3383.4986
|
|
2980 0.0039539951 -2213.3373 -2213.3373 -3383.1731 3383.1731
|
|
2990 1.1694593e-05 -2213.3374 -2213.3374 -3383.4867 3383.4867
|
|
3000 0.00018348334 -2213.3374 -2213.3374 -3383.3741 3383.3741
|
|
3003 0.00020248882 -2213.3374 -2213.3374 -3383.3694 3383.3694
|
|
Loop time of 0.102841 on 1 procs for 103 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.26054891 -2213.33737575 -2213.33737684
|
|
Force two-norm initial, final = 0.545811 0.00561559
|
|
Force max component initial, final = 0.109345 0.000540844
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 103 103
|
|
|
|
Pair time (%) = 0.0920005 (89.459)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000822067 (0.799358)
|
|
Outpt time (%) = 0.000674963 (0.656318)
|
|
Other time (%) = 0.00934339 (9.08528)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3003 0 -2213.3374 -2213.3374 -3383.3708 3383.3708
|
|
3004 2.0560756e-08 -2213.3374 -2213.3374 -3383.3708 3383.3708
|
|
Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737684 -2213.33737684 -2213.33737684
|
|
Force two-norm initial, final = 0.00561559 0.00561559
|
|
Force max component initial, final = 0.000540844 0.000540844
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (87.1853)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.809353)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000254631 (12.0054)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.2961 -2213.2961 -3380.1957 3380.1957
|
|
2860 0.048892097 -2213.299 -2213.299 -3380.8124 3380.8124
|
|
2870 0.18260649 -2213.3089 -2213.3089 -3385.0468 3385.0468
|
|
2880 0.22594599 -2213.3193 -2213.3193 -3380.4494 3380.4494
|
|
2890 0.00091708291 -2213.3274 -2213.3274 -3383.4338 3383.4338
|
|
2900 0.031330615 -2213.3297 -2213.3297 -3384.5608 3384.5608
|
|
2910 0.14249658 -2213.3339 -2213.3339 -3382.2378 3382.2378
|
|
2920 0.028916293 -2213.3352 -2213.3352 -3383.5586 3383.5586
|
|
2930 0.004500852 -2213.3356 -2213.3356 -3383.5761 3383.5761
|
|
2940 0.006799684 -2213.3364 -2213.3364 -3383.3971 3383.3971
|
|
2950 0.00064331715 -2213.3368 -2213.3368 -3383.4312 3383.4312
|
|
2960 0.0051186859 -2213.3371 -2213.3371 -3383.4023 3383.4023
|
|
2970 2.8527835e-05 -2213.3373 -2213.3373 -3383.4006 3383.4006
|
|
2980 0.0002665594 -2213.3373 -2213.3373 -3383.3936 3383.3936
|
|
2981 0.00038318659 -2213.3373 -2213.3373 -3383.3965 3383.3965
|
|
Loop time of 0.131982 on 1 procs for 131 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29611812 -2213.33733346 -2213.33733865
|
|
Force two-norm initial, final = 0.811616 0.00807336
|
|
Force max component initial, final = 0.101858 0.000624444
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 131 131
|
|
|
|
Pair time (%) = 0.115471 (87.4903)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00104737 (0.793573)
|
|
Outpt time (%) = 0.00086832 (0.657909)
|
|
Other time (%) = 0.0145948 (11.0582)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2981 0 -2213.3373 -2213.3373 -3383.3991 3383.3991
|
|
2982 4.2496903e-08 -2213.3373 -2213.3373 -3383.3991 3383.3991
|
|
Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733865 -2213.33733865 -2213.33733865
|
|
Force two-norm initial, final = 0.00807336 0.00807336
|
|
Force max component initial, final = 0.000624444 0.000624444
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018537 (85.8168)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.739514)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000290394 (13.4437)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.3079 -2213.3079 -3383.9406 3383.9406
|
|
2910 0.0086761425 -2213.3084 -2213.3084 -3384.0733 3384.0733
|
|
2920 0.07727389 -2213.3125 -2213.3125 -3385.0182 3385.0182
|
|
2930 0.20826819 -2213.3239 -2213.3239 -3382.9613 3382.9613
|
|
2940 0.024661288 -2213.3348 -2213.3348 -3383.3869 3383.3869
|
|
2950 0.0094889886 -2213.3353 -2213.3353 -3383.5439 3383.5439
|
|
2960 0.00016262715 -2213.3366 -2213.3366 -3383.4541 3383.4541
|
|
2970 0.00052438096 -2213.3368 -2213.3368 -3383.4401 3383.4401
|
|
2980 0.0036855028 -2213.337 -2213.337 -3383.3971 3383.3971
|
|
2990 0.00094702197 -2213.3371 -2213.3371 -3383.4245 3383.4245
|
|
3000 0.00027191759 -2213.3371 -2213.3371 -3383.4147 3383.4147
|
|
3010 2.6868004e-05 -2213.3372 -2213.3372 -3383.4032 3383.4032
|
|
3020 3.4326287e-05 -2213.3372 -2213.3372 -3383.4119 3383.4119
|
|
3030 0.00046366645 -2213.3373 -2213.3373 -3383.4009 3383.4009
|
|
3039 0.0016517416 -2213.3374 -2213.3374 -3383.3868 3383.3868
|
|
Loop time of 0.138398 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30793939 -2213.33735408 -2213.3373668
|
|
Force two-norm initial, final = 0.331632 0.00521015
|
|
Force max component initial, final = 0.044046 0.000358135
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.123294 (89.0865)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00112939 (0.816045)
|
|
Outpt time (%) = 0.000871181 (0.629476)
|
|
Other time (%) = 0.0131035 (9.46798)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3039 0 -2213.3374 -2213.3374 -3383.3981 3383.3981
|
|
3040 1.7699021e-08 -2213.3374 -2213.3374 -3383.3981 3383.3981
|
|
Loop time of 0.00225902 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373668 -2213.3373668 -2213.3373668
|
|
Force two-norm initial, final = 0.00521015 0.00521015
|
|
Force max component initial, final = 0.000358135 0.000358135
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198412 (87.8311)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.738786)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000258207 (11.4301)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 0 -2213.2979 -2213.2979 -3387.412 3387.412
|
|
2960 0.028387401 -2213.2996 -2213.2996 -3387.2817 3387.2817
|
|
2970 0.14256695 -2213.3072 -2213.3072 -3385.8522 3385.8522
|
|
2980 0.26567844 -2213.32 -2213.32 -3381.9087 3381.9087
|
|
2990 0.64422957 -2213.3322 -2213.3322 -3379.4801 3379.4801
|
|
3000 0.00069254843 -2213.3346 -2213.3346 -3384.3949 3384.3949
|
|
3010 0.013278119 -2213.3354 -2213.3354 -3383.4515 3383.4515
|
|
3020 0.0012860708 -2213.3364 -2213.3364 -3383.6295 3383.6295
|
|
3030 0.00038326977 -2213.3365 -2213.3365 -3383.3199 3383.3199
|
|
3040 0.0027352604 -2213.3367 -2213.3367 -3383.5489 3383.5489
|
|
3050 0.010506166 -2213.3372 -2213.3372 -3383.4402 3383.4402
|
|
3060 0.0003790136 -2213.3373 -2213.3373 -3383.4123 3383.4123
|
|
3070 9.7286885e-05 -2213.3373 -2213.3373 -3383.3482 3383.3482
|
|
3080 0.00048021413 -2213.3373 -2213.3373 -3383.398 3383.398
|
|
Loop time of 0.1292 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29793187 -2213.33733144 -2213.33733655
|
|
Force two-norm initial, final = 0.612798 0.00879314
|
|
Force max component initial, final = 0.0619097 0.000782596
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.114885 (88.9202)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00104713 (0.810476)
|
|
Outpt time (%) = 0.000799894 (0.619113)
|
|
Other time (%) = 0.0124681 (9.65023)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3080 0 -2213.3373 -2213.3373 -3383.4013 3383.4013
|
|
3081 5.0412285e-08 -2213.3373 -2213.3373 -3383.4013 3383.4013
|
|
Loop time of 0.00211906 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733655 -2213.33733655 -2213.33733655
|
|
Force two-norm initial, final = 0.00879314 0.00879314
|
|
Force max component initial, final = 0.000782596 0.000782596
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (87.3087)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.753825)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000252962 (11.9374)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2213.277 -2213.277 -3391.6365 3391.6365
|
|
3010 0.03530286 -2213.2791 -2213.2791 -3391.2779 3391.2779
|
|
3020 0.15913761 -2213.2876 -2213.2876 -3388.1048 3388.1048
|
|
3030 0.37569588 -2213.3063 -2213.3063 -3385.0763 3385.0763
|
|
3040 1.0275607 -2213.3322 -2213.3322 -3375.8678 3375.8678
|
|
3050 0.0010396951 -2213.3341 -2213.3341 -3383.8493 3383.8493
|
|
3060 0.011777798 -2213.3349 -2213.3349 -3382.7379 3382.7379
|
|
3070 0.0039130565 -2213.3352 -2213.3352 -3383.1142 3383.1142
|
|
3080 0.014196489 -2213.3359 -2213.3359 -3382.9828 3382.9828
|
|
3090 0.0021990272 -2213.3366 -2213.3366 -3383.2612 3383.2612
|
|
3100 0.001529451 -2213.3369 -2213.3369 -3383.5083 3383.5083
|
|
3110 0.00032865941 -2213.3369 -2213.3369 -3383.3875 3383.3875
|
|
3120 0.0025721497 -2213.337 -2213.337 -3383.3502 3383.3502
|
|
3130 0.00025569874 -2213.3373 -2213.3373 -3383.3815 3383.3815
|
|
3135 2.6274736e-05 -2213.3373 -2213.3373 -3383.4255 3383.4255
|
|
Loop time of 0.13408 on 1 procs for 135 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27702968 -2213.33732752 -2213.33732812
|
|
Force two-norm initial, final = 0.685513 0.00993284
|
|
Force max component initial, final = 0.0928461 0.000788965
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 135 135
|
|
|
|
Pair time (%) = 0.119282 (88.9635)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00109792 (0.818853)
|
|
Outpt time (%) = 0.000866413 (0.646191)
|
|
Other time (%) = 0.0128334 (9.57142)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3135 0 -2213.3373 -2213.3373 -3383.4257 3383.4257
|
|
3136 6.4327384e-08 -2213.3373 -2213.3373 -3383.4257 3383.4257
|
|
Loop time of 0.00211 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732812 -2213.33732812 -2213.33732812
|
|
Force two-norm initial, final = 0.00993284 0.00993284
|
|
Force max component initial, final = 0.000788965 0.000788965
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184989 (87.6723)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.711864)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000245094 (11.6158)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Loop time of 33.69 on 1 procs for 22 steps with 511 atoms
|
|
|
|
TAD stats:
|
|
NEB time (%) = 12.7309 (37.7882)
|
|
Dynamics time (%) = 0 (0)
|
|
Quench time (%) = 0 (0)
|
|
Comm time (%) = 0 (0)
|
|
Output time (%) = 0 (0)
|
|
Other time (%) = 20.9592 (62.2118)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|