forked from lijiext/lammps
2869 lines
126 KiB
Groff
2869 lines
126 KiB
Groff
LAMMPS (10 Jan 2012)
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Processor partition = 1
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# temperature accelerated dynamics model for a single vacancy in bulk Si
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# events occur when a neighboring atom diffuses to the vacant site
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# run this on multiple partitions as
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# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad
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units metal
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atom_style atomic
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atom_modify map array
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boundary p p p
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atom_modify sort 0 0.0
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# temperatures
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variable tlo equal 1800.0
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variable thi equal 2400.0
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# coordination number cutoff
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variable r equal 2.835
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# minimization parameters
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variable etol equal 1.0e-5
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variable ftol equal 1.0e-5
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variable maxiter equal 100
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variable maxeval equal 100
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variable dmax equal 1.0e-1
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# diamond unit cell
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variable a equal 5.431
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lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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Lattice spacing in x,y,z = 5.431 5.431 5.431
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region myreg block 0 4 0 4 0 4
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create_box 1 myreg
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Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region myreg
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Created 512 atoms
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mass 1 28.06
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group Si type 1
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512 atoms in group Si
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velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
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velocity all create 2400 5287286 mom yes rot yes dist gaussian
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# make a vacancy
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group del id 300
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1 atoms in group del
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delete_atoms group del
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Deleted 1 atoms, new total = 511
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pair_style sw
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pair_coeff * * Si.sw Si
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thermo 10
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fix 1 all nve
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fix 2 all langevin ${thi} ${thi} 0.1 48278
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fix 2 all langevin 2400 ${thi} 0.1 48278
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fix 2 all langevin 2400 2400 0.1 48278
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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# equilibrate
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run 1000
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Memory usage per processor = 2.02216 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 2.3058 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 2.22045 (96.2982)
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Neigh time (%) = 0.0381374 (1.65398)
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Comm time (%) = 0.00928426 (0.402647)
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Outpt time (%) = 0.00088644 (0.0384439)
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Other time (%) = 0.0370476 (1.60671)
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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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# [min_style min_style]
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# [neb_style min_style]
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# [neb_log logfile]
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tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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Memory usage per processor = 4.42542 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 0.0566721 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 (%) = 2.27449 (4013.43)
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Neigh time (%) = 0.0394623 (69.6327)
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Comm time (%) = 0.00973201 (17.1725)
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Outpt time (%) = 0.00102448 (1.80774)
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Other time (%) = -2.26804 (-4002.04)
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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 = 4.27283 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 = 4.27283 Mbytes
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Step Temp PotEng pe Press press
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1150 0 -2208.1718 -2208.1718 -3227.0211 3227.0211
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1160 1.1733253e-07 -2208.1719 -2208.1719 -3227.0379 3227.0379
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1170 1.2862776e-06 -2208.1726 -2208.1726 -3227.2138 3227.2138
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1180 6.2760279e-06 -2208.1756 -2208.1756 -3227.9792 3227.9792
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1190 3.3601038e-05 -2208.1922 -2208.1922 -3232.1574 3232.1574
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1200 0.00013019566 -2208.2515 -2208.2515 -3247.1018 3247.1018
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1210 0.00057570453 -2208.5222 -2208.5222 -3316.5011 3316.5011
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1220 0.0016320654 -2209.1721 -2209.1721 -3492.6305 3492.6305
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1230 0.0027148483 -2210.2729 -2210.2729 -3760.8155 3760.8155
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1240 0.0024756439 -2211.5384 -2211.5384 -3542.7558 3542.7558
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1250 0.0041839228 -2212.4358 -2212.4358 -3309.7579 3309.7579
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1260 0.00019350505 -2209.2944 -2209.2944 -3498.3492 3498.3492
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1270 0.0005266455 -2210.565 -2210.565 -3701.4099 3701.4099
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1280 0.0013037694 -2211.6611 -2211.6611 -3514.6377 3514.6377
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1290 0.00014758664 -2212.7112 -2212.7112 -3419.5491 3419.5491
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1300 0.00056144907 -2213.0208 -2213.0208 -3366.2897 3366.2897
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1310 1.2576152e-06 -2213.2324 -2213.2324 -3376.2886 3376.2886
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1320 8.0337785e-05 -2213.2583 -2213.2583 -3398.8974 3398.8974
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1330 7.8785645e-07 -2213.2969 -2213.2969 -3380.1374 3380.1374
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1340 5.5694247e-06 -2213.2975 -2213.2975 -3385.1786 3385.1786
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1350 6.9876434e-05 -2213.2909 -2213.2909 -3384.8581 3384.8581
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Loop time of 0.206951 on 1 procs for 200 steps with 511 atoms
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Minimization stats:
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Stopping criterion = max iterations
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Energy initial, next-to-last, final =
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-2208.17179808 -2213.29319585 -2213.29085797
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Force two-norm initial, final = 11.6554 0.335826
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Force max component initial, final = 6.62337 0.0362959
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 200 200
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Pair time (%) = 0.183106 (88.478)
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Neigh time (%) = 0.00130606 (0.631094)
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Comm time (%) = 0.00165701 (0.800676)
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Outpt time (%) = 0.00134087 (0.647914)
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Other time (%) = 0.019541 (9.44234)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1017 ave 1017 max 1017 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 14258 ave 14258 max 14258 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14258
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Ave neighs/atom = 27.9022
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Neighbor list builds = 2
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Dangerous builds = 0
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Memory usage per processor = 4.27283 Mbytes
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Step Temp PotEng pe Press press
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1350 0 -2213.2909 -2213.2909 -3384.8586 3384.8586
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1360 9.740913e-11 -2213.2909 -2213.2909 -3384.8586 3384.8586
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1370 1.0680847e-09 -2213.2909 -2213.2909 -3384.8586 3384.8586
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1380 5.2164951e-09 -2213.2909 -2213.2909 -3384.8585 3384.8585
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1390 2.8072894e-08 -2213.2909 -2213.2909 -3384.8579 3384.8579
|
|
1400 1.1094315e-07 -2213.2908 -2213.2908 -3384.8557 3384.8557
|
|
1410 5.3869668e-07 -2213.2907 -2213.2907 -3384.8451 3384.8451
|
|
1420 2.0968729e-06 -2213.2904 -2213.2904 -3384.8124 3384.8124
|
|
1430 9.9189874e-06 -2213.2886 -2213.2886 -3384.7473 3384.7473
|
|
1440 3.162191e-05 -2213.2813 -2213.2813 -3385.2135 3385.2135
|
|
1450 8.1692841e-05 -2213.2346 -2213.2346 -3388.5611 3388.5611
|
|
1460 5.5542794e-09 -2213.2194 -2213.2194 -3390.1489 3390.1489
|
|
1470 3.2030586e-07 -2213.222 -2213.222 -3389.9284 3389.9284
|
|
1480 8.5704734e-07 -2213.2313 -2213.2313 -3389.5386 3389.5386
|
|
1490 2.3162399e-10 -2213.2352 -2213.2352 -3389.2452 3389.2452
|
|
1500 4.2370897e-08 -2213.2356 -2213.2356 -3389.2006 3389.2006
|
|
1510 1.7640748e-07 -2213.2388 -2213.2388 -3388.9272 3388.9272
|
|
Loop time of 0.16421 on 1 procs for 160 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29085797 -2213.23820957 -2213.23875112
|
|
Force two-norm initial, final = 0.335826 0.00809973
|
|
Force max component initial, final = 0.0362959 0.000736646
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 160 160
|
|
|
|
Pair time (%) = 0.141213 (85.9953)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00129986 (0.791584)
|
|
Outpt time (%) = 0.000990629 (0.60327)
|
|
Other time (%) = 0.0207067 (12.6099)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 0 -2212.7878 -2212.7878 -3603.9978 3603.9978
|
|
1560 8.5937597e-10 -2212.7878 -2212.7878 -3603.9976 3603.9976
|
|
1570 9.4221974e-09 -2212.7878 -2212.7878 -3603.9952 3603.9952
|
|
1580 4.5997797e-08 -2212.7878 -2212.7878 -3603.9849 3603.9849
|
|
1590 2.4700006e-07 -2212.7879 -2212.7879 -3603.9283 3603.9283
|
|
1600 9.6740827e-07 -2212.7884 -2212.7884 -3603.7217 3603.7217
|
|
1610 4.5086458e-06 -2212.7905 -2212.7905 -3602.6662 3602.6662
|
|
1620 1.4938245e-05 -2212.797 -2212.797 -3598.91 3598.91
|
|
1630 3.368484e-05 -2212.8116 -2212.8116 -3581.0284 3581.0284
|
|
1640 2.2812554e-05 -2212.819 -2212.819 -3561.2473 3561.2473
|
|
1650 1.6694571e-05 -2212.8229 -2212.8229 -3537.3927 3537.3927
|
|
1660 1.178121e-05 -2212.8229 -2212.8229 -3524.9391 3524.9391
|
|
1670 6.2482459e-07 -2212.8265 -2212.8265 -3531.1619 3531.1619
|
|
1680 1.0890234e-06 -2212.827 -2212.827 -3534.188 3534.188
|
|
1690 3.986313e-08 -2212.8271 -2212.8271 -3540.0966 3540.0966
|
|
1700 3.6991708e-08 -2212.8272 -2212.8272 -3540.5581 3540.5581
|
|
1710 1.0460742e-07 -2212.8273 -2212.8273 -3539.2859 3539.2859
|
|
1716 9.1985495e-09 -2212.8273 -2212.8273 -3538.6767 3538.6767
|
|
Loop time of 0.167138 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.78775693 -2212.82728644 -2212.827288
|
|
Force two-norm initial, final = 0.997487 0.00937149
|
|
Force max component initial, final = 0.231841 0.00102351
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.151069 (90.3861)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135732 (0.812094)
|
|
Outpt time (%) = 0.00107479 (0.643057)
|
|
Other time (%) = 0.0136364 (8.15874)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14248 ave 14248 max 14248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14248
|
|
Ave neighs/atom = 27.8826
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1716 0 -2212.8273 -2212.8273 -3538.6767 3538.6767
|
|
1717 6.1538879e-16 -2212.8273 -2212.8273 -3538.6767 3538.6767
|
|
Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.827288 -2212.827288 -2212.827288
|
|
Force two-norm initial, final = 0.00937371 0.00937371
|
|
Force max component initial, final = 0.00102355 0.00102355
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019362 (89.6754)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.739841)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000206947 (9.58481)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2209.3761 -2209.3761 -3142.2135 3142.2135
|
|
1960 8.0693615e-08 -2209.3762 -2209.3762 -3142.2256 3142.2256
|
|
1970 8.8464021e-07 -2209.3766 -2209.3766 -3142.3526 3142.3526
|
|
1980 4.3168586e-06 -2209.3787 -2209.3787 -3142.9055 3142.9055
|
|
1990 2.3126608e-05 -2209.3902 -2209.3902 -3145.9262 3145.9262
|
|
2000 8.9819028e-05 -2209.4311 -2209.4311 -3156.7676 3156.7676
|
|
2010 0.00040151573 -2209.6209 -2209.6209 -3207.9128 3207.9128
|
|
2020 0.0011726103 -2210.098 -2210.098 -3344.7411 3344.7411
|
|
2030 0.0019560621 -2210.9298 -2210.9298 -3581.0137 3581.0137
|
|
2040 0.00078571943 -2211.5357 -2211.5357 -3446.0011 3446.0011
|
|
2050 6.3506492e-06 -2212.4197 -2212.4197 -3498.58 3498.58
|
|
2060 0.00024646572 -2212.3642 -2212.3642 -3493.4062 3493.4062
|
|
2070 7.9785049e-05 -2212.1449 -2212.1449 -3500.0533 3500.0533
|
|
2080 0.00014139966 -2211.6501 -2211.6501 -3498.8228 3498.8228
|
|
2090 8.8179033e-06 -2211.6034 -2211.6034 -3481.3701 3481.3701
|
|
2100 5.8560005e-07 -2211.4398 -2211.4398 -3463.5113 3463.5113
|
|
2110 5.9613318e-07 -2211.4379 -2211.4379 -3482.3939 3482.3939
|
|
2120 1.3118683e-06 -2211.4286 -2211.4286 -3475.6555 3475.6555
|
|
2130 2.1594801e-06 -2211.3815 -2211.3815 -3472.4272 3472.4272
|
|
2140 1.1837736e-07 -2211.358 -2211.358 -3476.0878 3476.0878
|
|
2150 6.016045e-08 -2211.3398 -2211.3398 -3473.3638 3473.3638
|
|
Loop time of 0.207419 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2209.37612147 -2211.33982433 -2211.33982433
|
|
Force two-norm initial, final = 9.66579 0.127962
|
|
Force max component initial, final = 5.33469 0.0713942
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.180259 (86.9056)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00163841 (0.789905)
|
|
Outpt time (%) = 0.00134635 (0.649097)
|
|
Other time (%) = 0.0241754 (11.6554)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2211.3398 -2211.3398 -3473.3638 3473.3638
|
|
2160 1.4142515e-11 -2211.3398 -2211.3398 -3473.3639 3473.3639
|
|
2170 1.5504963e-10 -2211.3398 -2211.3398 -3473.3647 3473.3647
|
|
2180 7.5673771e-10 -2211.3398 -2211.3398 -3473.3681 3473.3681
|
|
2190 4.0578306e-09 -2211.3398 -2211.3398 -3473.3868 3473.3868
|
|
2200 1.5811818e-08 -2211.3398 -2211.3398 -3473.4548 3473.4548
|
|
2210 7.174816e-08 -2211.3398 -2211.3398 -3473.794 3473.794
|
|
2220 2.1504708e-07 -2211.3396 -2211.3396 -3474.8973 3474.8973
|
|
2230 1.4681933e-07 -2211.3381 -2211.3381 -3477.9351 3477.9351
|
|
2240 1.5319066e-07 -2211.3341 -2211.3341 -3475.7509 3475.7509
|
|
2250 3.8051471e-07 -2211.3205 -2211.3205 -3476.1759 3476.1759
|
|
2260 3.1536309e-09 -2211.3176 -2211.3176 -3476.7038 3476.7038
|
|
2263 7.436273e-09 -2211.3174 -2211.3174 -3476.4686 3476.4686
|
|
Loop time of 0.11577 on 1 procs for 113 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.33982433 -2211.31748495 -2211.31741581
|
|
Force two-norm initial, final = 0.127962 0.00946178
|
|
Force max component initial, final = 0.0713942 0.00261171
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 113 113
|
|
|
|
Pair time (%) = 0.103365 (89.2853)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000912428 (0.788139)
|
|
Outpt time (%) = 0.000724077 (0.625445)
|
|
Other time (%) = 0.0107679 (9.30116)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14240 ave 14240 max 14240 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14240
|
|
Ave neighs/atom = 27.8669
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2212.7804 -2212.7804 -3607.4239 3607.4239
|
|
2360 9.4000454e-10 -2212.7804 -2212.7804 -3607.4237 3607.4237
|
|
2370 1.0306238e-08 -2212.7804 -2212.7804 -3607.4212 3607.4212
|
|
2380 5.031458e-08 -2212.7804 -2212.7804 -3607.4106 3607.4106
|
|
2390 2.7020258e-07 -2212.7805 -2212.7805 -3607.352 3607.352
|
|
2400 1.058764e-06 -2212.781 -2212.781 -3607.1382 3607.1382
|
|
2410 4.9426779e-06 -2212.7834 -2212.7834 -3606.0444 3606.0444
|
|
2420 1.654706e-05 -2212.7905 -2212.7905 -3602.1273 3602.1273
|
|
2430 3.9147993e-05 -2212.8065 -2212.8065 -3582.9604 3582.9604
|
|
2440 2.599912e-05 -2212.8147 -2212.8147 -3562.2477 3562.2477
|
|
2450 1.9911897e-05 -2212.8202 -2212.8202 -3539.4891 3539.4891
|
|
2460 1.0451866e-05 -2212.825 -2212.825 -3537.3626 3537.3626
|
|
2470 1.2480977e-06 -2212.8265 -2212.8265 -3534.4046 3534.4046
|
|
2480 1.3635312e-06 -2212.8269 -2212.8269 -3537.8031 3537.8031
|
|
2490 2.854552e-07 -2212.827 -2212.827 -3538.2063 3538.2063
|
|
2500 4.1826301e-08 -2212.827 -2212.827 -3538.3754 3538.3754
|
|
2510 2.2559061e-07 -2212.8271 -2212.8271 -3539.1749 3539.1749
|
|
2520 3.613106e-07 -2212.8272 -2212.8272 -3540.6302 3540.6302
|
|
2527 2.7240166e-08 -2212.8273 -2212.8273 -3540.3483 3540.3483
|
|
Loop time of 0.178834 on 1 procs for 177 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.78036278 -2212.82727357 -2212.82727535
|
|
Force two-norm initial, final = 1.04323 0.00967124
|
|
Force max component initial, final = 0.23682 0.00197849
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.160984 (90.0185)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143433 (0.802044)
|
|
Outpt time (%) = 0.00115323 (0.644861)
|
|
Other time (%) = 0.0152628 (8.53464)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14248 ave 14248 max 14248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14248
|
|
Ave neighs/atom = 27.8826
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2527 0 -2212.8273 -2212.8273 -3540.3483 3540.3483
|
|
2530 6.5117747e-15 -2212.8273 -2212.8273 -3540.3483 3540.3483
|
|
2540 1.9545235e-13 -2212.8273 -2212.8273 -3540.3483 3540.3483
|
|
2550 1.6784108e-12 -2212.8273 -2212.8273 -3540.3483 3540.3483
|
|
2560 7.7534117e-12 -2212.8273 -2212.8273 -3540.3482 3540.3482
|
|
2570 4.0273262e-11 -2212.8273 -2212.8273 -3540.3478 3540.3478
|
|
2580 1.5728048e-10 -2212.8273 -2212.8273 -3540.3465 3540.3465
|
|
2584 2.9457297e-10 -2212.8273 -2212.8273 -3540.3449 3540.3449
|
|
Loop time of 0.0588851 on 1 procs for 57 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82727535 -2212.82727544 -2212.82727546
|
|
Force two-norm initial, final = 0.010164 0.00999439
|
|
Force max component initial, final = 0.00221896 0.00221473
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 57 57
|
|
|
|
Pair time (%) = 0.0531199 (90.2094)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000482321 (0.819088)
|
|
Outpt time (%) = 0.000423193 (0.718676)
|
|
Other time (%) = 0.00485969 (8.25283)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2208.8483 -2208.8483 -3052.5382 3052.5382
|
|
2810 1.0526723e-07 -2208.8484 -2208.8484 -3052.554 3052.554
|
|
2820 1.1540113e-06 -2208.849 -2208.849 -3052.719 3052.719
|
|
2830 5.6307037e-06 -2208.8517 -2208.8517 -3053.4377 3053.4377
|
|
2840 3.0146991e-05 -2208.8667 -2208.8667 -3057.3621 3057.3621
|
|
2850 0.00011682313 -2208.9199 -2208.9199 -3071.417 3071.417
|
|
2860 0.00051666017 -2209.163 -2209.163 -3137.0904 3137.0904
|
|
2870 0.0014589928 -2209.7452 -2209.7452 -3307.7773 3307.7773
|
|
2880 0.0021638981 -2210.6474 -2210.6474 -3593.9277 3593.9277
|
|
2890 0.00083599037 -2211.2809 -2211.2809 -3429.1378 3429.1378
|
|
2900 0.001071445 -2212.3606 -2212.3606 -3459.5023 3459.5023
|
|
2910 2.2055098e-05 -2212.4862 -2212.4862 -3480.818 3480.818
|
|
2920 0.00015499474 -2212.3629 -2212.3629 -3474.9632 3474.9632
|
|
2930 0.00024444951 -2211.5607 -2211.5607 -3445.2075 3445.2075
|
|
2940 1.2317244e-06 -2211.2116 -2211.2116 -3459.6284 3459.6284
|
|
2950 1.0919294e-05 -2211.2288 -2211.2288 -3486.2261 3486.2261
|
|
2960 1.6502675e-06 -2211.2494 -2211.2494 -3474.589 3474.589
|
|
2970 1.6690579e-07 -2211.2514 -2211.2514 -3477.3058 3477.3058
|
|
2980 4.4074837e-07 -2211.2592 -2211.2592 -3475.0467 3475.0467
|
|
2990 1.5269423e-06 -2211.284 -2211.284 -3473.9852 3473.9852
|
|
3000 8.0527694e-09 -2211.2972 -2211.2972 -3477.6674 3477.6674
|
|
Loop time of 0.208158 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2208.84830981 -2211.29722847 -2211.29722847
|
|
Force two-norm initial, final = 11.0399 0.0851206
|
|
Force max component initial, final = 6.46908 0.0426169
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.180782 (86.8486)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00163007 (0.783092)
|
|
Outpt time (%) = 0.0013473 (0.647251)
|
|
Other time (%) = 0.0243983 (11.7211)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2211.2972 -2211.2972 -3477.6674 3477.6674
|
|
3010 6.2579993e-12 -2211.2972 -2211.2972 -3477.6674 3477.6674
|
|
3020 6.860886e-11 -2211.2972 -2211.2972 -3477.6668 3477.6668
|
|
3030 3.348551e-10 -2211.2972 -2211.2972 -3477.6645 3477.6645
|
|
3040 1.79564e-09 -2211.2972 -2211.2972 -3477.6519 3477.6519
|
|
3050 6.9975603e-09 -2211.2972 -2211.2972 -3477.6058 3477.6058
|
|
3060 3.1771832e-08 -2211.2972 -2211.2972 -3477.3753 3477.3753
|
|
3070 9.5376116e-08 -2211.2969 -2211.2969 -3476.6213 3476.6213
|
|
3080 9.2928516e-08 -2211.2953 -2211.2953 -3474.4887 3474.4887
|
|
3090 1.4617599e-07 -2211.2912 -2211.2912 -3476.0725 3476.0725
|
|
3100 2.7727432e-07 -2211.2813 -2211.2813 -3476.6436 3476.6436
|
|
3105 3.4708892e-08 -2211.2815 -2211.2815 -3475.5206 3475.5206
|
|
Loop time of 0.109678 on 1 procs for 105 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.29722847 -2211.28141339 -2211.28152071
|
|
Force two-norm initial, final = 0.0851206 0.00924307
|
|
Force max component initial, final = 0.0426169 0.00347619
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 105 105
|
|
|
|
Pair time (%) = 0.0961735 (87.6871)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000856161 (0.780613)
|
|
Outpt time (%) = 0.000671625 (0.612361)
|
|
Other time (%) = 0.0119767 (10.9199)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14240 ave 14240 max 14240 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14240
|
|
Ave neighs/atom = 27.8669
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2212.7465 -2212.7465 -3601.6034 3601.6034
|
|
1660 9.4000614e-10 -2212.7465 -2212.7465 -3601.6032 3601.6032
|
|
1670 1.0306268e-08 -2212.7466 -2212.7466 -3601.6008 3601.6008
|
|
1680 5.0314608e-08 -2212.7466 -2212.7466 -3601.5904 3601.5904
|
|
1690 2.7020746e-07 -2212.7467 -2212.7467 -3601.5334 3601.5334
|
|
1700 1.0586915e-06 -2212.7472 -2212.7472 -3601.325 3601.325
|
|
1710 4.9436645e-06 -2212.7496 -2212.7496 -3600.2607 3600.2607
|
|
1720 1.6514572e-05 -2212.7568 -2212.7568 -3596.4792 3596.4792
|
|
1730 4.0897496e-05 -2212.7747 -2212.7747 -3578.5679 3578.5679
|
|
1740 4.4588681e-05 -2212.7907 -2212.7907 -3557.2617 3557.2617
|
|
1750 6.4625819e-05 -2212.816 -2212.816 -3528.6165 3528.6165
|
|
1760 9.4741151e-06 -2212.8245 -2212.8245 -3524.6622 3524.6622
|
|
1770 1.0268537e-06 -2212.8259 -2212.8259 -3527.2528 3527.2528
|
|
1780 1.6684885e-06 -2212.8266 -2212.8266 -3530.4885 3530.4885
|
|
1790 2.8092461e-07 -2212.827 -2212.827 -3536.6513 3536.6513
|
|
1800 4.0027444e-08 -2212.8272 -2212.8272 -3537.5148 3537.5148
|
|
1810 1.2516819e-07 -2212.8272 -2212.8272 -3537.7554 3537.7554
|
|
1820 2.0383828e-07 -2212.8273 -2212.8273 -3538.1122 3538.1122
|
|
1824 3.1676011e-08 -2212.8273 -2212.8273 -3538.1436 3538.1436
|
|
Loop time of 0.17471 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.74654678 -2212.82727936 -2212.82728315
|
|
Force two-norm initial, final = 1.04323 0.00661539
|
|
Force max component initial, final = 0.254204 0.000714038
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.158121 (90.5049)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143933 (0.823841)
|
|
Outpt time (%) = 0.00115037 (0.658445)
|
|
Other time (%) = 0.0139992 (8.01283)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1824 0 -2212.8273 -2212.8273 -3538.1436 3538.1436
|
|
1825 3.1092486e-16 -2212.8273 -2212.8273 -3538.1436 3538.1436
|
|
Loop time of 0.00213814 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82728315 -2212.82728315 -2212.82728315
|
|
Force two-norm initial, final = 0.00666292 0.00666292
|
|
Force max component initial, final = 0.000688685 0.000688685
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019238 (89.9755)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.747101)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198364 (9.27743)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2212.7443 -2212.7443 -3602.0329 3602.0329
|
|
1760 9.3930794e-10 -2212.7443 -2212.7443 -3602.0327 3602.0327
|
|
1770 1.0298617e-08 -2212.7443 -2212.7443 -3602.0304 3602.0304
|
|
1780 5.0277573e-08 -2212.7444 -2212.7444 -3602.0202 3602.0202
|
|
1790 2.7001327e-07 -2212.7445 -2212.7445 -3601.9643 3601.9643
|
|
1800 1.0580884e-06 -2212.745 -2212.745 -3601.7604 3601.7604
|
|
1810 4.9426779e-06 -2212.7473 -2212.7473 -3600.7179 3600.7179
|
|
1820 1.6563318e-05 -2212.7545 -2212.7545 -3596.9979 3596.9979
|
|
1830 4.0911532e-05 -2212.772 -2212.772 -3579.1566 3579.1566
|
|
1840 4.3281604e-05 -2212.7877 -2212.7877 -3558.9167 3558.9167
|
|
1850 6.4859409e-05 -2212.8147 -2212.8147 -3531.3285 3531.3285
|
|
1860 9.8407035e-06 -2212.8244 -2212.8244 -3526.2049 3526.2049
|
|
1870 1.2810989e-06 -2212.8258 -2212.8258 -3527.8228 3527.8228
|
|
1880 1.9293061e-06 -2212.8265 -2212.8265 -3531.3226 3531.3226
|
|
1890 3.1518079e-07 -2212.827 -2212.827 -3537.0552 3537.0552
|
|
1900 5.8880786e-08 -2212.8271 -2212.8271 -3537.5947 3537.5947
|
|
1910 1.764569e-07 -2212.8272 -2212.8272 -3537.7972 3537.7972
|
|
1920 1.5692386e-08 -2212.8272 -2212.8272 -3537.9972 3537.9972
|
|
1929 5.0544058e-08 -2212.8273 -2212.8273 -3538.0987 3538.0987
|
|
Loop time of 0.181161 on 1 procs for 179 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.74432532 -2212.82725058 -2212.82725594
|
|
Force two-norm initial, final = 1.04284 0.00725925
|
|
Force max component initial, final = 0.261627 0.000611234
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 179 179
|
|
|
|
Pair time (%) = 0.163575 (90.2928)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00147629 (0.814903)
|
|
Outpt time (%) = 0.00115848 (0.639473)
|
|
Other time (%) = 0.014951 (8.25287)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1929 0 -2212.8273 -2212.8273 -3538.0987 3538.0987
|
|
1930 3.6904458e-16 -2212.8273 -2212.8273 -3538.0987 3538.0987
|
|
Loop time of 0.00228596 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82725594 -2212.82725594 -2212.82725594
|
|
Force two-norm initial, final = 0.00725899 0.00725899
|
|
Force max component initial, final = 0.000610943 0.000610943
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00206995 (90.5507)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.792657)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197887 (8.65665)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2212.7409 -2212.7409 -3602.3118 3602.3118
|
|
1860 9.3218783e-10 -2212.7409 -2212.7409 -3602.3116 3602.3116
|
|
1870 1.0220559e-08 -2212.7409 -2212.7409 -3602.3092 3602.3092
|
|
1880 4.9896582e-08 -2212.7409 -2212.7409 -3602.2989 3602.2989
|
|
1890 2.6797108e-07 -2212.741 -2212.741 -3602.242 3602.242
|
|
1900 1.0501161e-06 -2212.7415 -2212.7415 -3602.0342 3602.0342
|
|
1910 4.9067176e-06 -2212.7439 -2212.7439 -3600.9728 3600.9728
|
|
1920 1.6449616e-05 -2212.751 -2212.751 -3597.193 3597.193
|
|
1930 4.1022566e-05 -2212.7687 -2212.7687 -3579.1467 3579.1467
|
|
1940 4.3755053e-05 -2212.7848 -2212.7848 -3557.7312 3557.7312
|
|
1950 7.078731e-05 -2212.8137 -2212.8137 -3529.5425 3529.5425
|
|
1960 9.4220159e-06 -2212.8246 -2212.8246 -3525.2112 3525.2112
|
|
1970 1.0413433e-06 -2212.826 -2212.826 -3527.6952 3527.6952
|
|
1980 1.4497629e-06 -2212.8266 -2212.8266 -3530.8369 3530.8369
|
|
1990 2.1608992e-07 -2212.827 -2212.827 -3536.6685 3536.6685
|
|
2000 3.7060311e-08 -2212.8271 -2212.8271 -3537.3414 3537.3414
|
|
2010 1.3041245e-07 -2212.8272 -2212.8272 -3537.6885 3537.6885
|
|
2020 2.4337927e-07 -2212.8273 -2212.8273 -3538.2372 3538.2372
|
|
2024 3.8389593e-08 -2212.8273 -2212.8273 -3538.2481 3538.2481
|
|
Loop time of 0.173934 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.74085978 -2212.82727103 -2212.82727561
|
|
Force two-norm initial, final = 1.03888 0.00730227
|
|
Force max component initial, final = 0.258546 0.000702439
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.158031 (90.8569)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139952 (0.804625)
|
|
Outpt time (%) = 0.00114179 (0.656448)
|
|
Other time (%) = 0.0133617 (7.68205)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2024 0 -2212.8273 -2212.8273 -3538.2481 3538.2481
|
|
2025 3.7605541e-16 -2212.8273 -2212.8273 -3538.2481 3538.2481
|
|
Loop time of 0.00217104 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82727561 -2212.82727561 -2212.82727561
|
|
Force two-norm initial, final = 0.00732762 0.00732762
|
|
Force max component initial, final = 0.000708779 0.000708779
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193 (88.8974)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.790687)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000223875 (10.3119)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2212.701 -2212.701 -3607.4177 3607.4177
|
|
1960 9.4604168e-10 -2212.701 -2212.701 -3607.4174 3607.4174
|
|
1970 1.0372486e-08 -2212.701 -2212.701 -3607.415 3607.415
|
|
1980 5.063893e-08 -2212.7011 -2212.7011 -3607.4046 3607.4046
|
|
1990 2.7197854e-07 -2212.7012 -2212.7012 -3607.3471 3607.3471
|
|
2000 1.0660863e-06 -2212.7017 -2212.7017 -3607.1375 3607.1375
|
|
2010 4.9885329e-06 -2212.7041 -2212.7041 -3606.0673 3606.0673
|
|
2020 1.6808323e-05 -2212.7114 -2212.7114 -3602.2731 3602.2731
|
|
2030 4.4419355e-05 -2212.731 -2212.731 -3584.4421 3584.4421
|
|
2040 6.2401682e-05 -2212.7551 -2212.7551 -3562.6614 3562.6614
|
|
2050 0.00012167283 -2212.8062 -2212.8062 -3531.9513 3531.9513
|
|
2060 1.0081073e-05 -2212.8247 -2212.8247 -3523.8122 3523.8122
|
|
2070 1.0033296e-06 -2212.826 -2212.826 -3527.9614 3527.9614
|
|
2080 1.3888728e-06 -2212.8266 -2212.8266 -3530.5708 3530.5708
|
|
2090 1.4560774e-07 -2212.8271 -2212.8271 -3536.3532 3536.3532
|
|
2100 2.5735043e-08 -2212.8271 -2212.8271 -3537.1122 3537.1122
|
|
2110 1.2648341e-07 -2212.8272 -2212.8272 -3537.4224 3537.4224
|
|
2120 1.8532517e-07 -2212.8273 -2212.8273 -3538.2162 3538.2162
|
|
2124 3.5258057e-08 -2212.8273 -2212.8273 -3538.1707 3538.1707
|
|
Loop time of 0.174277 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.70102013 -2212.82727346 -2212.82727762
|
|
Force two-norm initial, final = 1.04658 0.00710228
|
|
Force max component initial, final = 0.272824 0.000711432
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.158331 (90.8504)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140953 (0.808788)
|
|
Outpt time (%) = 0.00114846 (0.658987)
|
|
Other time (%) = 0.0133877 (7.68185)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2124 0 -2212.8273 -2212.8273 -3538.1707 3538.1707
|
|
2125 3.5278239e-16 -2212.8273 -2212.8273 -3538.1707 3538.1707
|
|
Loop time of 0.00216293 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82727762 -2212.82727762 -2212.82727762
|
|
Force two-norm initial, final = 0.00709725 0.00709725
|
|
Force max component initial, final = 0.000711227 0.000711227
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193596 (89.5062)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.793651)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000209808 (9.70018)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2212.7477 -2212.7477 -3601.2371 3601.2371
|
|
2060 9.4229082e-10 -2212.7477 -2212.7477 -3601.2368 3601.2368
|
|
2070 1.0331328e-08 -2212.7477 -2212.7477 -3601.2345 3601.2345
|
|
2080 5.0437465e-08 -2212.7477 -2212.7477 -3601.2243 3601.2243
|
|
2090 2.7087663e-07 -2212.7478 -2212.7478 -3601.1681 3601.1681
|
|
2100 1.0615619e-06 -2212.7483 -2212.7483 -3600.9631 3600.9631
|
|
2110 4.9605787e-06 -2212.7507 -2212.7507 -3599.9148 3599.9148
|
|
2120 1.6652386e-05 -2212.7579 -2212.7579 -3596.1688 3596.1688
|
|
2130 4.1361136e-05 -2212.7754 -2212.7754 -3578.0601 3578.0601
|
|
2140 4.0875006e-05 -2212.7903 -2212.7903 -3556.581 3556.581
|
|
2150 6.1383841e-05 -2212.8152 -2212.8152 -3528.9032 3528.9032
|
|
2160 1.2974418e-05 -2212.8221 -2212.8221 -3520.7743 3520.7743
|
|
2170 7.3701531e-07 -2212.8262 -2212.8262 -3527.4522 3527.4522
|
|
2180 1.4109316e-06 -2212.8268 -2212.8268 -3531.5654 3531.5654
|
|
2190 4.2038679e-08 -2212.827 -2212.827 -3540.0635 3540.0635
|
|
2200 4.2279714e-08 -2212.8272 -2212.8272 -3540.5317 3540.5317
|
|
2210 1.3480735e-07 -2212.8273 -2212.8273 -3539.1292 3539.1292
|
|
2216 1.0707065e-08 -2212.8273 -2212.8273 -3538.4124 3538.4124
|
|
Loop time of 0.166266 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.74766185 -2212.82728376 -2212.8272856
|
|
Force two-norm initial, final = 1.0445 0.00980696
|
|
Force max component initial, final = 0.255151 0.000921796
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.151087 (90.8708)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00133705 (0.804164)
|
|
Outpt time (%) = 0.0010612 (0.638255)
|
|
Other time (%) = 0.0127804 (7.68674)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2216 0 -2212.8273 -2212.8273 -3538.4124 3538.4124
|
|
2217 6.7914337e-16 -2212.8273 -2212.8273 -3538.4124 3538.4124
|
|
Loop time of 0.00213909 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.8272856 -2212.8272856 -2212.8272856
|
|
Force two-norm initial, final = 0.00984731 0.00984731
|
|
Force max component initial, final = 0.000927892 0.000927892
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192404 (89.9465)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.802497)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197887 (9.251)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2212.7844 -2212.7844 -3598.8836 3598.8836
|
|
1860 8.3273907e-10 -2212.7844 -2212.7844 -3598.8834 3598.8834
|
|
1870 9.1301617e-09 -2212.7844 -2212.7844 -3598.881 3598.881
|
|
1880 4.4572408e-08 -2212.7844 -2212.7844 -3598.8707 3598.8707
|
|
1890 2.3935357e-07 -2212.7845 -2212.7845 -3598.814 3598.814
|
|
1900 9.3758754e-07 -2212.785 -2212.785 -3598.6071 3598.6071
|
|
1910 4.372465e-06 -2212.7871 -2212.7871 -3597.551 3597.551
|
|
1920 1.4535503e-05 -2212.7934 -2212.7934 -3593.8025 3593.8025
|
|
1930 3.3898477e-05 -2212.8079 -2212.8079 -3576.0775 3576.0775
|
|
1940 2.731935e-05 -2212.817 -2212.817 -3556.5166 3556.5166
|
|
1950 1.9915629e-05 -2212.8227 -2212.8227 -3530.2739 3530.2739
|
|
1960 8.0165301e-06 -2212.8248 -2212.8248 -3527.27 3527.27
|
|
1970 9.6184025e-07 -2212.8262 -2212.8262 -3527.6888 3527.6888
|
|
1980 1.5110624e-06 -2212.8268 -2212.8268 -3531.5819 3531.5819
|
|
1990 1.1906911e-07 -2212.8272 -2212.8272 -3536.8234 3536.8234
|
|
2000 1.8726705e-07 -2212.8272 -2212.8272 -3537.6228 3537.6228
|
|
2010 2.0047296e-08 -2212.8272 -2212.8272 -3537.6451 3537.6451
|
|
2020 1.0096701e-07 -2212.8273 -2212.8273 -3538.1408 3538.1408
|
|
Loop time of 0.172783 on 1 procs for 170 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.78439479 -2212.82726967 -2212.82727801
|
|
Force two-norm initial, final = 0.981907 0.00857419
|
|
Force max component initial, final = 0.210156 0.000717184
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.155394 (89.9358)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137472 (0.795635)
|
|
Outpt time (%) = 0.00106168 (0.614458)
|
|
Other time (%) = 0.0149529 (8.65415)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2020 0 -2212.8273 -2212.8273 -3538.1408 3538.1408
|
|
2021 5.2713278e-16 -2212.8273 -2212.8273 -3538.1408 3538.1408
|
|
Loop time of 0.00216889 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82727801 -2212.82727801 -2212.82727801
|
|
Force two-norm initial, final = 0.00867555 0.00867555
|
|
Force max component initial, final = 0.000710864 0.000710864
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192881 (88.9304)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.703529)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000224829 (10.3661)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2212.7563 -2212.7563 -3606.367 3606.367
|
|
2060 9.8546723e-10 -2212.7563 -2212.7563 -3606.3668 3606.3668
|
|
2070 1.0804697e-08 -2212.7563 -2212.7563 -3606.3643 3606.3643
|
|
2080 5.2747885e-08 -2212.7563 -2212.7563 -3606.3535 3606.3535
|
|
2090 2.8327111e-07 -2212.7565 -2212.7565 -3606.294 3606.294
|
|
2100 1.1098828e-06 -2212.757 -2212.757 -3606.0769 3606.0769
|
|
2110 5.181639e-06 -2212.7595 -2212.7595 -3604.9673 3604.9673
|
|
2120 1.7327804e-05 -2212.767 -2212.767 -3601.0121 3601.0121
|
|
2130 4.2843615e-05 -2212.7849 -2212.7849 -3581.9658 3581.9658
|
|
2140 3.9281494e-05 -2212.7985 -2212.7985 -3560.5443 3560.5443
|
|
2150 4.5195215e-05 -2212.8168 -2212.8168 -3536.0303 3536.0303
|
|
2160 1.1535088e-05 -2212.8222 -2212.8222 -3525.2346 3525.2346
|
|
2170 2.9740145e-06 -2212.826 -2212.826 -3530.516 3530.516
|
|
2180 1.4603167e-07 -2212.8263 -2212.8263 -3530.0834 3530.0834
|
|
2190 5.3007071e-07 -2212.8266 -2212.8266 -3532.4657 3532.4657
|
|
2200 8.8313954e-07 -2212.827 -2212.827 -3535.2864 3535.2864
|
|
2210 1.5862933e-07 -2212.8272 -2212.8272 -3537.7765 3537.7765
|
|
2220 3.0543249e-08 -2212.8272 -2212.8272 -3537.9732 3537.9732
|
|
2227 6.4754779e-08 -2212.8272 -2212.8272 -3538.1938 3538.1938
|
|
Loop time of 0.177604 on 1 procs for 177 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.7562919 -2212.82724285 -2212.8272487
|
|
Force two-norm initial, final = 1.06816 0.00883167
|
|
Force max component initial, final = 0.23287 0.00083182
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.16135 (90.8482)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145006 (0.816458)
|
|
Outpt time (%) = 0.00114036 (0.642078)
|
|
Other time (%) = 0.0136635 (7.69326)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2227 0 -2212.8272 -2212.8272 -3538.1938 3538.1938
|
|
2228 5.4998226e-16 -2212.8272 -2212.8272 -3538.1938 3538.1938
|
|
Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.8272487 -2212.8272487 -2212.8272487
|
|
Force two-norm initial, final = 0.00886158 0.00886158
|
|
Force max component initial, final = 0.00085675 0.00085675
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192976 (89.3377)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.794702)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000213146 (9.86755)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2212.7781 -2212.7781 -3596.5092 3596.5092
|
|
2260 9.3935874e-10 -2212.7781 -2212.7781 -3596.509 3596.509
|
|
2270 1.0299153e-08 -2212.7782 -2212.7782 -3596.5066 3596.5066
|
|
2280 5.027928e-08 -2212.7782 -2212.7782 -3596.4964 3596.4964
|
|
2290 2.7000503e-07 -2212.7783 -2212.7783 -3596.4401 3596.4401
|
|
2300 1.0576227e-06 -2212.7788 -2212.7788 -3596.2347 3596.2347
|
|
2310 4.9341657e-06 -2212.7812 -2212.7812 -3595.1869 3595.1869
|
|
2320 1.640447e-05 -2212.7884 -2212.7884 -3591.4826 3591.4826
|
|
2330 4.0183982e-05 -2212.806 -2212.806 -3574.1765 3574.1765
|
|
2340 3.4895416e-05 -2212.8169 -2212.8169 -3555.3513 3555.3513
|
|
2350 2.198385e-05 -2212.8224 -2212.8224 -3529.346 3529.346
|
|
2360 8.0496632e-06 -2212.8248 -2212.8248 -3528.8468 3528.8468
|
|
2370 1.0182123e-06 -2212.8262 -2212.8262 -3529.0755 3529.0755
|
|
2380 1.6069444e-06 -2212.8268 -2212.8268 -3532.335 3532.335
|
|
2390 1.4277979e-07 -2212.8271 -2212.8271 -3537.0507 3537.0507
|
|
2400 2.0331147e-07 -2212.8272 -2212.8272 -3537.8411 3537.8411
|
|
2410 2.4390206e-08 -2212.8272 -2212.8272 -3537.8685 3537.8685
|
|
2420 1.1454025e-07 -2212.8273 -2212.8273 -3538.1918 3538.1918
|
|
Loop time of 0.170927 on 1 procs for 170 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77814598 -2212.82726385 -2212.82727753
|
|
Force two-norm initial, final = 1.04287 0.00937992
|
|
Force max component initial, final = 0.218919 0.000843657
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.15482 (90.5766)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137043 (0.801763)
|
|
Outpt time (%) = 0.00105953 (0.619874)
|
|
Other time (%) = 0.0136771 (8.00173)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14248 ave 14248 max 14248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14248
|
|
Ave neighs/atom = 27.8826
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2420 0 -2212.8273 -2212.8273 -3538.1918 3538.1918
|
|
2421 6.2353873e-16 -2212.8273 -2212.8273 -3538.1918 3538.1918
|
|
Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82727753 -2212.82727753 -2212.82727753
|
|
Force two-norm initial, final = 0.00943558 0.00943558
|
|
Force max component initial, final = 0.000842431 0.000842431
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193024 (89.3204)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.794351)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000213623 (9.88526)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2212.7776 -2212.7776 -3603.0653 3603.0653
|
|
2460 8.5388544e-10 -2212.7776 -2212.7776 -3603.0651 3603.0651
|
|
2470 9.3620219e-09 -2212.7776 -2212.7776 -3603.0627 3603.0627
|
|
2480 4.5704639e-08 -2212.7776 -2212.7776 -3603.052 3603.052
|
|
2490 2.4544151e-07 -2212.7778 -2212.7778 -3602.9937 3602.9937
|
|
2500 9.615781e-07 -2212.7782 -2212.7782 -3602.7808 3602.7808
|
|
2510 4.4872302e-06 -2212.7804 -2212.7804 -3601.694 3601.694
|
|
2520 1.4968859e-05 -2212.7869 -2212.7869 -3597.8374 3597.8374
|
|
2530 3.5863502e-05 -2212.802 -2212.802 -3579.5549 3579.5549
|
|
2540 3.0076339e-05 -2212.8119 -2212.8119 -3559.5877 3559.5877
|
|
2550 2.5992753e-05 -2212.8208 -2212.8208 -3535.0892 3535.0892
|
|
2560 9.5519553e-06 -2212.823 -2212.823 -3528.6574 3528.6574
|
|
2570 2.569882e-06 -2212.8262 -2212.8262 -3531.6805 3531.6805
|
|
2580 1.3329467e-07 -2212.8264 -2212.8264 -3531.4277 3531.4277
|
|
2590 4.7522762e-07 -2212.8267 -2212.8267 -3533.37 3533.37
|
|
2600 7.8704099e-07 -2212.8271 -2212.8271 -3535.8629 3535.8629
|
|
2610 1.5934977e-07 -2212.8272 -2212.8272 -3538.0236 3538.0236
|
|
2620 3.1321529e-08 -2212.8272 -2212.8272 -3538.2064 3538.2064
|
|
2627 5.7057414e-08 -2212.8273 -2212.8273 -3538.3857 3538.3857
|
|
Loop time of 0.177712 on 1 procs for 177 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77761494 -2212.82725957 -2212.82726444
|
|
Force two-norm initial, final = 0.994296 0.00773284
|
|
Force max component initial, final = 0.202592 0.000744469
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.161382 (90.811)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00144553 (0.813413)
|
|
Outpt time (%) = 0.00112677 (0.634041)
|
|
Other time (%) = 0.0137577 (7.74158)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2627 0 -2212.8273 -2212.8273 -3538.3857 3538.3857
|
|
2628 4.1699608e-16 -2212.8273 -2212.8273 -3538.3857 3538.3857
|
|
Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82726444 -2212.82726444 -2212.82726444
|
|
Force two-norm initial, final = 0.00771619 0.00771619
|
|
Force max component initial, final = 0.000725268 0.000725268
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019331 (89.4528)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.70609)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000212669 (9.84113)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2212.7672 -2212.7672 -3595.4174 3595.4174
|
|
1960 8.6011971e-10 -2212.7672 -2212.7672 -3595.4171 3595.4171
|
|
1970 9.430389e-09 -2212.7672 -2212.7672 -3595.4148 3595.4148
|
|
1980 4.6038818e-08 -2212.7673 -2212.7673 -3595.4044 3595.4044
|
|
1990 2.4724631e-07 -2212.7674 -2212.7674 -3595.3477 3595.3477
|
|
2000 9.6883669e-07 -2212.7678 -2212.7678 -3595.1406 3595.1406
|
|
2010 4.5247631e-06 -2212.77 -2212.77 -3594.0827 3594.0827
|
|
2020 1.5154301e-05 -2212.7766 -2212.7766 -3590.3158 3590.3158
|
|
2030 3.7110939e-05 -2212.7922 -2212.7922 -3572.2611 3572.2611
|
|
2040 3.5216811e-05 -2212.8047 -2212.8047 -3550.7804 3550.7804
|
|
2050 3.7077899e-05 -2212.8188 -2212.8188 -3517.7471 3517.7471
|
|
2060 1.0624876e-05 -2212.8223 -2212.8223 -3511.1085 3511.1085
|
|
2070 7.8295407e-07 -2212.8258 -2212.8258 -3517.3933 3517.3933
|
|
2080 2.0335511e-06 -2212.8266 -2212.8266 -3524.6163 3524.6163
|
|
2090 1.0659248e-07 -2212.8271 -2212.8271 -3533.0006 3533.0006
|
|
2100 1.6736506e-07 -2212.8272 -2212.8272 -3534.5642 3534.5642
|
|
2110 3.1970548e-08 -2212.8272 -2212.8272 -3535.0208 3535.0208
|
|
2120 8.8673822e-08 -2212.8273 -2212.8273 -3536.2291 3536.2291
|
|
2125 1.1386806e-08 -2212.8273 -2212.8273 -3536.5516 3536.5516
|
|
Loop time of 0.175844 on 1 procs for 175 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.76723272 -2212.82726619 -2212.8272681
|
|
Force two-norm initial, final = 0.997919 0.00966941
|
|
Force max component initial, final = 0.221204 0.000778797
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.158948 (90.3913)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145221 (0.82585)
|
|
Outpt time (%) = 0.00113249 (0.64403)
|
|
Other time (%) = 0.0143116 (8.13878)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2125 0 -2212.8273 -2212.8273 -3536.5516 3536.5516
|
|
2126 6.5452564e-16 -2212.8273 -2212.8273 -3536.5516 3536.5516
|
|
Loop time of 0.00217485 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.8272681 -2212.8272681 -2212.8272681
|
|
Force two-norm initial, final = 0.00966719 0.00966719
|
|
Force max component initial, final = 0.000852178 0.000852178
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192189 (88.3688)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.54972e-05 (0.712563)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000237465 (10.9187)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2212.7558 -2212.7558 -3589.1972 3589.1972
|
|
2060 8.6872902e-10 -2212.7558 -2212.7558 -3589.197 3589.197
|
|
2070 9.5247971e-09 -2212.7558 -2212.7558 -3589.1946 3589.1946
|
|
2080 4.6500249e-08 -2212.7559 -2212.7559 -3589.184 3589.184
|
|
2090 2.4973602e-07 -2212.756 -2212.756 -3589.1263 3589.1263
|
|
2100 9.7884052e-07 -2212.7564 -2212.7564 -3588.9153 3588.9153
|
|
2110 4.5756771e-06 -2212.7586 -2212.7586 -3587.8372 3587.8372
|
|
2120 1.5401995e-05 -2212.7653 -2212.7653 -3583.9891 3583.9891
|
|
2130 3.804169e-05 -2212.7811 -2212.7811 -3565.4124 3565.4124
|
|
2140 3.6456334e-05 -2212.7943 -2212.7943 -3543.7463 3543.7463
|
|
2150 5.0119014e-05 -2212.8148 -2212.8148 -3517.4618 3517.4618
|
|
2160 8.1863718e-06 -2212.8242 -2212.8242 -3521.8045 3521.8045
|
|
2170 1.084094e-06 -2212.8256 -2212.8256 -3522.2051 3522.2051
|
|
2180 1.6389327e-06 -2212.8263 -2212.8263 -3527.052 3527.052
|
|
2190 2.6408137e-07 -2212.8269 -2212.8269 -3534.4093 3534.4093
|
|
2200 6.1361333e-08 -2212.827 -2212.827 -3534.9652 3534.9652
|
|
2210 2.234694e-07 -2212.8271 -2212.8271 -3535.6729 3535.6729
|
|
2220 1.8071579e-08 -2212.8272 -2212.8272 -3536.4643 3536.4643
|
|
2230 8.6093456e-08 -2212.8272 -2212.8272 -3536.8065 3536.8065
|
|
2236 1.5241883e-08 -2212.8272 -2212.8272 -3536.8451 3536.8451
|
|
Loop time of 0.190585 on 1 procs for 186 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.75582978 -2212.82721502 -2212.82721639
|
|
Force two-norm initial, final = 1.0029 0.00951366
|
|
Force max component initial, final = 0.226947 0.000827148
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 186 186
|
|
|
|
Pair time (%) = 0.170254 (89.3321)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0015254 (0.800379)
|
|
Outpt time (%) = 0.00120544 (0.632497)
|
|
Other time (%) = 0.0176005 (9.23501)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2236 0 -2212.8272 -2212.8272 -3536.8451 3536.8451
|
|
2237 6.4102905e-16 -2212.8272 -2212.8272 -3536.8451 3536.8451
|
|
Loop time of 0.0022192 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82721639 -2212.82721639 -2212.82721639
|
|
Force two-norm initial, final = 0.009567 0.009567
|
|
Force max component initial, final = 0.000935961 0.000935961
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193906 (87.3765)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.666094)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00026536 (11.9575)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2212.7535 -2212.7535 -3583.8872 3583.8872
|
|
2160 9.7769889e-10 -2212.7535 -2212.7535 -3583.887 3583.887
|
|
2170 1.0719523e-08 -2212.7536 -2212.7536 -3583.8847 3583.8847
|
|
2180 5.2332416e-08 -2212.7536 -2212.7536 -3583.8747 3583.8747
|
|
2190 2.8104197e-07 -2212.7537 -2212.7537 -3583.8201 3583.8201
|
|
2200 1.1013371e-06 -2212.7542 -2212.7542 -3583.6202 3583.6202
|
|
2210 5.1427729e-06 -2212.7567 -2212.7567 -3582.5954 3582.5954
|
|
2220 1.7258646e-05 -2212.7641 -2212.7641 -3578.8933 3578.8933
|
|
2230 4.1629525e-05 -2212.7811 -2212.7811 -3560.3605 3560.3605
|
|
2240 3.8236159e-05 -2212.7949 -2212.7949 -3537.9279 3537.9279
|
|
2250 4.7557104e-05 -2212.8146 -2212.8146 -3506.5649 3506.5649
|
|
2260 1.4588369e-05 -2212.8211 -2212.8211 -3509.694 3509.694
|
|
2270 1.2048724e-06 -2212.8254 -2212.8254 -3514.9749 3514.9749
|
|
2280 2.0197893e-06 -2212.8264 -2212.8264 -3522.4036 3522.4036
|
|
2290 3.652527e-07 -2212.827 -2212.827 -3532.1406 3532.1406
|
|
2300 6.1390552e-08 -2212.8271 -2212.8271 -3532.5602 3532.5602
|
|
2310 1.8866537e-07 -2212.8271 -2212.8271 -3533.9363 3533.9363
|
|
2320 2.8477e-08 -2212.8272 -2212.8272 -3535.2053 3535.2053
|
|
2330 7.7057317e-09 -2212.8272 -2212.8272 -3535.3383 3535.3383
|
|
2333 1.2685828e-08 -2212.8272 -2212.8272 -3535.3704 3535.3704
|
|
Loop time of 0.185613 on 1 procs for 183 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.75354652 -2212.82721983 -2212.82722076
|
|
Force two-norm initial, final = 1.06394 0.00990034
|
|
Force max component initial, final = 0.242878 0.00107295
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 183 183
|
|
|
|
Pair time (%) = 0.167192 (90.0759)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00148153 (0.798184)
|
|
Outpt time (%) = 0.00122046 (0.657532)
|
|
Other time (%) = 0.0157185 (8.46841)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2333 0 -2212.8272 -2212.8272 -3535.3704 3535.3704
|
|
2334 6.8366145e-16 -2212.8272 -2212.8272 -3535.3704 3535.3704
|
|
Loop time of 0.00216794 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82722076 -2212.82722076 -2212.82722076
|
|
Force two-norm initial, final = 0.00988001 0.00988001
|
|
Force max component initial, final = 0.000993445 0.000993445
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00194001 (89.4864)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.736831)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000211954 (9.77675)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2212.7786 -2212.7786 -3593.3768 3593.3768
|
|
2260 8.5752917e-10 -2212.7786 -2212.7786 -3593.3766 3593.3766
|
|
2270 9.4019739e-09 -2212.7786 -2212.7786 -3593.3742 3593.3742
|
|
2280 4.5899856e-08 -2212.7787 -2212.7787 -3593.3636 3593.3636
|
|
2290 2.4649232e-07 -2212.7788 -2212.7788 -3593.3055 3593.3055
|
|
2300 9.6578298e-07 -2212.7792 -2212.7792 -3593.0933 3593.0933
|
|
2310 4.5078204e-06 -2212.7814 -2212.7814 -3592.0094 3592.0094
|
|
2320 1.5066846e-05 -2212.7879 -2212.7879 -3588.1486 3588.1486
|
|
2330 3.5909552e-05 -2212.8028 -2212.8028 -3569.5943 3569.5943
|
|
2340 2.7917728e-05 -2212.8122 -2212.8122 -3548.4317 3548.4317
|
|
2350 2.4837968e-05 -2212.8206 -2212.8206 -3521.046 3521.046
|
|
2360 9.9290705e-06 -2212.8229 -2212.8229 -3519.8443 3519.8443
|
|
2370 8.0574541e-07 -2212.8261 -2212.8261 -3523.8084 3523.8084
|
|
2380 1.7755408e-06 -2212.8268 -2212.8268 -3529.1552 3529.1552
|
|
2390 2.493642e-07 -2212.8272 -2212.8272 -3536.0557 3536.0557
|
|
2400 3.753118e-08 -2212.8272 -2212.8272 -3536.5132 3536.5132
|
|
2410 1.1265954e-07 -2212.8272 -2212.8272 -3537.0297 3537.0297
|
|
2420 1.661578e-08 -2212.8273 -2212.8273 -3537.2181 3537.2181
|
|
2421 2.0205679e-08 -2212.8273 -2212.8273 -3537.2407 3537.2407
|
|
Loop time of 0.170142 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77863586 -2212.82726903 -2212.82727074
|
|
Force two-norm initial, final = 0.996415 0.00886008
|
|
Force max component initial, final = 0.226541 0.000845429
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.155636 (91.474)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00138187 (0.812189)
|
|
Outpt time (%) = 0.00114012 (0.670098)
|
|
Other time (%) = 0.0119843 (7.04374)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2421 0 -2212.8273 -2212.8273 -3537.2407 3537.2407
|
|
2422 5.4081733e-16 -2212.8273 -2212.8273 -3537.2407 3537.2407
|
|
Loop time of 0.00213218 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82727074 -2212.82727074 -2212.82727074
|
|
Force two-norm initial, final = 0.00878744 0.00878744
|
|
Force max component initial, final = 0.000836093 0.000836093
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191712 (89.9139)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.782735)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198364 (9.30337)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2212.7581 -2212.7581 -3590.9886 3590.9886
|
|
2360 9.3909611e-10 -2212.7581 -2212.7581 -3590.9883 3590.9883
|
|
2370 1.02963e-08 -2212.7581 -2212.7581 -3590.9859 3590.9859
|
|
2380 5.0266401e-08 -2212.7582 -2212.7582 -3590.9754 3590.9754
|
|
2390 2.6995691e-07 -2212.7583 -2212.7583 -3590.9177 3590.9177
|
|
2400 1.0579302e-06 -2212.7588 -2212.7588 -3590.707 3590.707
|
|
2410 4.9432595e-06 -2212.7612 -2212.7612 -3589.6302 3589.6302
|
|
2420 1.6588795e-05 -2212.7684 -2212.7684 -3585.7891 3585.7891
|
|
2430 4.1312093e-05 -2212.7858 -2212.7858 -3567.2726 3567.2726
|
|
2440 4.0302432e-05 -2212.8 -2212.8 -3544.9176 3544.9176
|
|
2450 4.4523184e-05 -2212.8169 -2212.8169 -3510.2378 3510.2378
|
|
2460 1.1477591e-05 -2212.822 -2212.822 -3509.8875 3509.8875
|
|
2470 8.9812801e-07 -2212.8257 -2212.8257 -3516.7201 3516.7201
|
|
2480 2.5323513e-06 -2212.8266 -2212.8266 -3524.4334 3524.4334
|
|
2490 4.1973975e-08 -2212.827 -2212.827 -3541.3134 3541.3134
|
|
2500 9.7798748e-08 -2212.8271 -2212.8271 -3540.9361 3540.9361
|
|
2510 2.9748706e-07 -2212.8272 -2212.8272 -3538.891 3538.891
|
|
2520 1.7521108e-09 -2212.8273 -2212.8273 -3538.8483 3538.8483
|
|
2526 1.2471739e-08 -2212.8273 -2212.8273 -3538.7492 3538.7492
|
|
Loop time of 0.177149 on 1 procs for 176 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.75814094 -2212.82726108 -2212.82726209
|
|
Force two-norm initial, final = 1.04273 0.00967745
|
|
Force max component initial, final = 0.240655 0.00195758
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 176 176
|
|
|
|
Pair time (%) = 0.16088 (90.816)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141954 (0.801328)
|
|
Outpt time (%) = 0.00115108 (0.649783)
|
|
Other time (%) = 0.0136988 (7.73293)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2526 0 -2212.8273 -2212.8273 -3538.7492 3538.7492
|
|
2530 1.1550099e-14 -2212.8273 -2212.8273 -3538.7492 3538.7492
|
|
2540 2.4919057e-13 -2212.8273 -2212.8273 -3538.7492 3538.7492
|
|
2550 1.949108e-12 -2212.8273 -2212.8273 -3538.7492 3538.7492
|
|
2560 9.1328766e-12 -2212.8273 -2212.8273 -3538.7491 3538.7491
|
|
2570 4.5793759e-11 -2212.8273 -2212.8273 -3538.7486 3538.7486
|
|
2580 1.8351833e-10 -2212.8273 -2212.8273 -3538.7465 3538.7465
|
|
2590 8.4492633e-10 -2212.8273 -2212.8273 -3538.7367 3538.7367
|
|
Loop time of 0.064497 on 1 procs for 64 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82726209 -2212.8272624 -2212.82726244
|
|
Force two-norm initial, final = 0.0101524 0.00999691
|
|
Force max component initial, final = 0.00221708 0.00217513
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 64 64
|
|
|
|
Pair time (%) = 0.058943 (91.3888)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000508785 (0.788851)
|
|
Outpt time (%) = 0.000394821 (0.612154)
|
|
Other time (%) = 0.00465035 (7.21019)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2209.2774 -2209.2774 -3063.4702 3063.4702
|
|
2110 9.0067123e-08 -2209.2775 -2209.2775 -3063.4836 3063.4836
|
|
2120 9.8739041e-07 -2209.278 -2209.278 -3063.6231 3063.6231
|
|
2130 4.8180104e-06 -2209.2804 -2209.2804 -3064.2305 3064.2305
|
|
2140 2.5804241e-05 -2209.2932 -2209.2932 -3067.5485 3067.5485
|
|
2150 0.00010011533 -2209.3388 -2209.3388 -3079.4455 3079.4455
|
|
2160 0.00044534039 -2209.5487 -2209.5487 -3135.3298 3135.3298
|
|
2170 0.0012811252 -2210.0635 -2210.0635 -3283.0563 3283.0563
|
|
2180 0.0019832676 -2210.8825 -2210.8825 -3533.2945 3533.2945
|
|
2190 6.5257606e-06 -2211.2771 -2211.2771 -3441.7992 3441.7992
|
|
2200 0.0001255202 -2211.3508 -2211.3508 -3493.6366 3493.6366
|
|
2210 0.00012360605 -2211.4444 -2211.4444 -3459.6091 3459.6091
|
|
2220 8.1424359e-06 -2211.4934 -2211.4934 -3465.8567 3465.8567
|
|
2230 1.6255626e-05 -2211.4778 -2211.4778 -3471.2573 3471.2573
|
|
2240 2.7114853e-06 -2211.4162 -2211.4162 -3471.0746 3471.0746
|
|
2250 1.9391595e-06 -2211.4157 -2211.4157 -3462.9815 3462.9815
|
|
2260 1.0728226e-07 -2211.4103 -2211.4103 -3459.996 3459.996
|
|
2270 8.041085e-07 -2211.4106 -2211.4106 -3465.9134 3465.9134
|
|
2280 1.5263337e-06 -2211.4103 -2211.4103 -3467.2674 3467.2674
|
|
2290 4.3577935e-07 -2211.4108 -2211.4108 -3464.2084 3464.2084
|
|
2300 4.3988932e-08 -2211.4115 -2211.4115 -3460.9921 3460.9921
|
|
Loop time of 0.20276 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2209.27744834 -2211.41151465 -2211.41153138
|
|
Force two-norm initial, final = 10.2118 0.0842853
|
|
Force max component initial, final = 6.13448 0.0464771
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.180307 (88.9263)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161934 (0.798647)
|
|
Outpt time (%) = 0.00134063 (0.661189)
|
|
Other time (%) = 0.0194931 (9.61387)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14236 ave 14236 max 14236 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14236
|
|
Ave neighs/atom = 27.8591
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2211.4115 -2211.4115 -3460.9921 3460.9921
|
|
2310 6.1357838e-12 -2211.4115 -2211.4115 -3460.9922 3460.9922
|
|
2320 6.7269137e-11 -2211.4115 -2211.4115 -3460.9927 3460.9927
|
|
2330 3.2831677e-10 -2211.4115 -2211.4115 -3460.9952 3460.9952
|
|
2340 1.7606596e-09 -2211.4115 -2211.4115 -3461.0088 3461.0088
|
|
2350 6.8610005e-09 -2211.4115 -2211.4115 -3461.0581 3461.0581
|
|
2360 3.1172121e-08 -2211.4116 -2211.4116 -3461.304 3461.304
|
|
2370 9.3110619e-08 -2211.4116 -2211.4116 -3462.0989 3462.0989
|
|
2380 1.1024901e-07 -2211.4118 -2211.4118 -3464.329 3464.329
|
|
2390 2.3404585e-07 -2211.4122 -2211.4122 -3462.7757 3462.7757
|
|
2400 6.3854817e-07 -2211.4144 -2211.4144 -3461.7021 3461.7021
|
|
2410 3.662572e-10 -2211.4161 -2211.4161 -3462.9382 3462.9382
|
|
2415 3.8575819e-09 -2211.4162 -2211.4162 -3463.1024 3463.1024
|
|
Loop time of 0.117566 on 1 procs for 115 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.41153138 -2211.41615143 -2211.41617359
|
|
Force two-norm initial, final = 0.0842853 0.00956962
|
|
Force max component initial, final = 0.0464771 0.0017633
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 115 115
|
|
|
|
Pair time (%) = 0.105408 (89.6586)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000942469 (0.801652)
|
|
Outpt time (%) = 0.000737906 (0.627653)
|
|
Other time (%) = 0.0104775 (8.91206)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14242 ave 14242 max 14242 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14242
|
|
Ave neighs/atom = 27.8708
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2212.7722 -2212.7722 -3589.4211 3589.4211
|
|
2260 9.1041376e-10 -2212.7722 -2212.7722 -3589.4209 3589.4209
|
|
2270 9.9818102e-09 -2212.7722 -2212.7722 -3589.4185 3589.4185
|
|
2280 4.8730742e-08 -2212.7722 -2212.7722 -3589.408 3589.408
|
|
2290 2.6169997e-07 -2212.7723 -2212.7723 -3589.3509 3589.3509
|
|
2300 1.0254345e-06 -2212.7728 -2212.7728 -3589.1421 3589.1421
|
|
2310 4.7880469e-06 -2212.7751 -2212.7751 -3588.075 3588.075
|
|
2320 1.6024335e-05 -2212.782 -2212.782 -3584.2688 3584.2688
|
|
2330 3.8883741e-05 -2212.7983 -2212.7983 -3565.9336 3565.9336
|
|
2340 3.4521059e-05 -2212.8103 -2212.8103 -3544.6661 3544.6661
|
|
2350 3.0056279e-05 -2212.8207 -2212.8207 -3514.1465 3514.1465
|
|
2360 6.9374039e-06 -2212.8244 -2212.8244 -3514.0377 3514.0377
|
|
2370 1.5643345e-06 -2212.8252 -2212.8252 -3518.0192 3518.0192
|
|
2380 2.3682606e-06 -2212.8262 -2212.8262 -3524.1021 3524.1021
|
|
2390 6.6862753e-07 -2212.8268 -2212.8268 -3533.6307 3533.6307
|
|
2400 6.6552948e-08 -2212.8269 -2212.8269 -3533.3607 3533.3607
|
|
2410 3.2495567e-07 -2212.8271 -2212.8271 -3533.5876 3533.5876
|
|
2420 5.7285425e-07 -2212.8273 -2212.8273 -3536.9187 3536.9187
|
|
2430 1.9165355e-08 -2212.8273 -2212.8273 -3537.7939 3537.7939
|
|
2431 2.3078352e-08 -2212.8273 -2212.8273 -3537.8243 3537.8243
|
|
Loop time of 0.182766 on 1 procs for 181 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77217171 -2212.82728832 -2212.82729008
|
|
Force two-norm initial, final = 1.02668 0.00579851
|
|
Force max component initial, final = 0.231587 0.000650075
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.165219 (90.3993)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00148582 (0.812965)
|
|
Outpt time (%) = 0.00127888 (0.699734)
|
|
Other time (%) = 0.0147822 (8.08803)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2431 0 -2212.8273 -2212.8273 -3537.8243 3537.8243
|
|
2432 2.3725795e-16 -2212.8273 -2212.8273 -3537.8243 3537.8243
|
|
Loop time of 0.00217891 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82729008 -2212.82729008 -2212.82729008
|
|
Force two-norm initial, final = 0.00582033 0.00582033
|
|
Force max component initial, final = 0.000700972 0.000700972
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00195074 (89.5284)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.744064)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000211954 (9.72754)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2209.2468 -2209.2468 -3059.7841 3059.7841
|
|
2410 9.0273979e-08 -2209.2468 -2209.2468 -3059.7975 3059.7975
|
|
2420 9.8965788e-07 -2209.2474 -2209.2474 -3059.9375 3059.9375
|
|
2430 4.8290699e-06 -2209.2497 -2209.2497 -3060.5472 3060.5472
|
|
2440 2.586332e-05 -2209.2625 -2209.2625 -3063.8773 3063.8773
|
|
2450 0.00010034273 -2209.3082 -2209.3082 -3075.8177 3075.8177
|
|
2460 0.00044631277 -2209.5186 -2209.5186 -3131.9019 3131.9019
|
|
2470 0.001283892 -2210.0343 -2210.0343 -3280.1595 3280.1595
|
|
2480 0.0019985584 -2210.8577 -2210.8577 -3532.509 3532.509
|
|
2490 6.5626922e-06 -2211.2564 -2211.2564 -3440.2879 3440.2879
|
|
2500 0.00012586036 -2211.3302 -2211.3302 -3492.9458 3492.9458
|
|
2510 0.00012624668 -2211.424 -2211.424 -3457.2287 3457.2287
|
|
2520 7.5956415e-06 -2211.4745 -2211.4745 -3463.508 3463.508
|
|
2530 1.1566922e-05 -2211.46 -2211.46 -3469.735 3469.735
|
|
2540 1.695213e-06 -2211.4131 -2211.4131 -3469.5628 3469.5628
|
|
2550 1.0188387e-06 -2211.4128 -2211.4128 -3462.7827 3462.7827
|
|
2560 8.8472572e-07 -2211.4085 -2211.4085 -3457.1306 3457.1306
|
|
2570 3.1824863e-09 -2211.4101 -2211.4101 -3461.5546 3461.5546
|
|
2580 1.7442395e-07 -2211.4108 -2211.4108 -3464.723 3464.723
|
|
2590 3.3039828e-07 -2211.4134 -2211.4134 -3461.9028 3461.9028
|
|
2600 8.7819642e-08 -2211.4157 -2211.4157 -3462.1853 3462.1853
|
|
Loop time of 0.19888 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2209.24677609 -2211.41571163 -2211.41571664
|
|
Force two-norm initial, final = 10.2235 0.0322687
|
|
Force max component initial, final = 6.14088 0.0175135
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.179447 (90.2285)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162911 (0.819143)
|
|
Outpt time (%) = 0.00134444 (0.676006)
|
|
Other time (%) = 0.0164599 (8.27631)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14234 ave 14234 max 14234 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14234
|
|
Ave neighs/atom = 27.8552
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2211.4157 -2211.4157 -3462.1853 3462.1853
|
|
2610 8.9935255e-13 -2211.4157 -2211.4157 -3462.1853 3462.1853
|
|
2620 9.860034e-12 -2211.4157 -2211.4157 -3462.1855 3462.1855
|
|
2630 4.8123987e-11 -2211.4157 -2211.4157 -3462.1864 3462.1864
|
|
2640 2.5810691e-10 -2211.4157 -2211.4157 -3462.1913 3462.1913
|
|
2650 1.0060184e-09 -2211.4157 -2211.4157 -3462.209 3462.209
|
|
2660 4.5819911e-09 -2211.4157 -2211.4157 -3462.297 3462.297
|
|
2670 1.378599e-08 -2211.4157 -2211.4157 -3462.5791 3462.5791
|
|
2680 2.3072675e-08 -2211.4157 -2211.4157 -3463.3766 3463.3766
|
|
2690 5.3609979e-08 -2211.4157 -2211.4157 -3462.9195 3462.9195
|
|
2700 1.564511e-07 -2211.4174 -2211.4174 -3462.64 3462.64
|
|
2705 2.1220626e-07 -2211.4203 -2211.4203 -3463.3095 3463.3095
|
|
Loop time of 0.10693 on 1 procs for 105 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.41571664 -2211.41970302 -2211.42031534
|
|
Force two-norm initial, final = 0.0322687 0.00670979
|
|
Force max component initial, final = 0.0175135 0.00350172
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 105 105
|
|
|
|
Pair time (%) = 0.0957959 (89.5874)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000850439 (0.795323)
|
|
Outpt time (%) = 0.00067091 (0.627429)
|
|
Other time (%) = 0.0096128 (8.9898)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14242 ave 14242 max 14242 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14242
|
|
Ave neighs/atom = 27.8708
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2212.757 -2212.757 -3585.2519 3585.2519
|
|
2560 9.9347604e-10 -2212.757 -2212.757 -3585.2516 3585.2516
|
|
2570 1.0892521e-08 -2212.757 -2212.757 -3585.2493 3585.2493
|
|
2580 5.3177384e-08 -2212.757 -2212.757 -3585.2391 3585.2391
|
|
2590 2.8559097e-07 -2212.7572 -2212.7572 -3585.1833 3585.1833
|
|
2600 1.1193331e-06 -2212.7577 -2212.7577 -3584.9792 3584.9792
|
|
2610 5.2306805e-06 -2212.7602 -2212.7602 -3583.933 3583.933
|
|
2620 1.7603185e-05 -2212.7678 -2212.7678 -3580.1584 3580.1584
|
|
2630 4.3183235e-05 -2212.7854 -2212.7854 -3561.2753 3561.2753
|
|
2640 3.8133736e-05 -2212.799 -2212.799 -3538.1932 3538.1932
|
|
2650 4.1149285e-05 -2212.8155 -2212.8155 -3506.2535 3506.2535
|
|
2660 1.3310003e-05 -2212.8145 -2212.8145 -3503.0661 3503.0661
|
|
2670 3.81494e-06 -2212.8258 -2212.8258 -3517.8025 3517.8025
|
|
2680 2.0928765e-07 -2212.8261 -2212.8261 -3517.7391 3517.7391
|
|
2690 9.5768239e-07 -2212.8266 -2212.8266 -3522.9733 3522.9733
|
|
2700 3.7551166e-09 -2212.8271 -2212.8271 -3532.3202 3532.3202
|
|
2710 3.9753499e-09 -2212.8272 -2212.8272 -3532.4925 3532.4925
|
|
2720 4.1935399e-08 -2212.8272 -2212.8272 -3532.9388 3532.9388
|
|
2730 1.2794465e-07 -2212.8272 -2212.8272 -3535.2036 3535.2036
|
|
Loop time of 0.180417 on 1 procs for 180 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.75701695 -2212.82723323 -2212.82724229
|
|
Force two-norm initial, final = 1.07249 0.00960281
|
|
Force max component initial, final = 0.264594 0.00140235
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 180 180
|
|
|
|
Pair time (%) = 0.1634 (90.568)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145745 (0.807824)
|
|
Outpt time (%) = 0.00115609 (0.640788)
|
|
Other time (%) = 0.0144033 (7.98336)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14240 ave 14240 max 14240 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14240
|
|
Ave neighs/atom = 27.8669
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2730 0 -2212.8272 -2212.8272 -3535.2036 3535.2036
|
|
2731 6.6353699e-16 -2212.8272 -2212.8272 -3535.2036 3535.2036
|
|
Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82724229 -2212.82724229 -2212.82724229
|
|
Force two-norm initial, final = 0.00973351 0.00973351
|
|
Force max component initial, final = 0.0016775 0.0016775
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191283 (89.6324)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.737348)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000205517 (9.63021)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2209.1641 -2209.1641 -3042.2297 3042.2297
|
|
2710 9.3495659e-08 -2209.1641 -2209.1641 -3042.2435 3042.2435
|
|
2720 1.0249738e-06 -2209.1647 -2209.1647 -3042.3882 3042.3882
|
|
2730 5.0013324e-06 -2209.1671 -2209.1671 -3043.0181 3043.0181
|
|
2740 2.678411e-05 -2209.1804 -2209.1804 -3046.4583 3046.4583
|
|
2750 0.00010388899 -2209.2277 -2209.2277 -3058.7903 3058.7903
|
|
2760 0.00046153979 -2209.4452 -2209.4452 -3116.6441 3116.6441
|
|
2770 0.0013228737 -2209.9755 -2209.9755 -3269.0666 3269.0666
|
|
2780 0.0020536838 -2210.8145 -2210.8145 -3528.4444 3528.4444
|
|
2790 6.6825542e-06 -2211.2218 -2211.2218 -3437.7397 3437.7397
|
|
2800 0.00012749854 -2211.2967 -2211.2967 -3491.4104 3491.4104
|
|
2810 0.00012740606 -2211.3945 -2211.3945 -3457.4622 3457.4622
|
|
2820 7.3609714e-06 -2211.4554 -2211.4554 -3464.0213 3464.0213
|
|
2830 1.1419429e-05 -2211.4476 -2211.4476 -3468.4882 3468.4882
|
|
2840 1.812906e-06 -2211.415 -2211.415 -3468.1657 3468.1657
|
|
2850 1.1087012e-06 -2211.4147 -2211.4147 -3462.0458 3462.0458
|
|
2860 6.1514674e-08 -2211.411 -2211.411 -3460.0691 3460.0691
|
|
2870 3.7932758e-07 -2211.4117 -2211.4117 -3464.7043 3464.7043
|
|
2880 8.4629732e-07 -2211.4127 -2211.4127 -3465.9147 3465.9147
|
|
2890 2.2913593e-07 -2211.413 -2211.413 -3463.6307 3463.6307
|
|
2900 4.0095624e-08 -2211.4131 -2211.4131 -3463.54 3463.54
|
|
Loop time of 0.198873 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2209.16405022 -2211.41306903 -2211.41308557
|
|
Force two-norm initial, final = 10.4043 0.0210593
|
|
Force max component initial, final = 6.30602 0.00815881
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.179433 (90.2249)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162888 (0.819054)
|
|
Outpt time (%) = 0.00133228 (0.669917)
|
|
Other time (%) = 0.0164788 (8.28609)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14236 ave 14236 max 14236 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14236
|
|
Ave neighs/atom = 27.8591
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2211.4131 -2211.4131 -3463.54 3463.54
|
|
2910 3.8305192e-13 -2211.4131 -2211.4131 -3463.54 3463.54
|
|
2920 4.1998898e-12 -2211.4131 -2211.4131 -3463.54 3463.54
|
|
2930 2.05054e-11 -2211.4131 -2211.4131 -3463.5396 3463.5396
|
|
2940 1.1017894e-10 -2211.4131 -2211.4131 -3463.5378 3463.5378
|
|
2950 4.3244e-10 -2211.4131 -2211.4131 -3463.531 3463.531
|
|
2960 2.0407018e-09 -2211.4131 -2211.4131 -3463.4976 3463.4976
|
|
2970 7.1342112e-09 -2211.4131 -2211.4131 -3463.3926 3463.3926
|
|
2980 2.7682389e-08 -2211.4132 -2211.4132 -3463.093 3463.093
|
|
2990 9.2888925e-08 -2211.4136 -2211.4136 -3463.2241 3463.2241
|
|
3000 3.1200983e-07 -2211.4156 -2211.4156 -3463.2627 3463.2627
|
|
3003 3.7462772e-07 -2211.4174 -2211.4174 -3462.9093 3462.9093
|
|
Loop time of 0.10325 on 1 procs for 103 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.41308557 -2211.41674311 -2211.41742768
|
|
Force two-norm initial, final = 0.0210593 0.00734388
|
|
Force max component initial, final = 0.00815881 0.00280677
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 103 103
|
|
|
|
Pair time (%) = 0.093724 (90.7738)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000842333 (0.815819)
|
|
Outpt time (%) = 0.000659227 (0.638477)
|
|
Other time (%) = 0.00802445 (7.77187)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14242 ave 14242 max 14242 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14242
|
|
Ave neighs/atom = 27.8708
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2212.7602 -2212.7602 -3583.5856 3583.5856
|
|
2860 9.0878636e-10 -2212.7602 -2212.7602 -3583.5853 3583.5853
|
|
2870 9.963976e-09 -2212.7602 -2212.7602 -3583.583 3583.583
|
|
2880 4.8643735e-08 -2212.7602 -2212.7602 -3583.5728 3583.5728
|
|
2890 2.6123716e-07 -2212.7604 -2212.7604 -3583.5167 3583.5167
|
|
2900 1.0236333e-06 -2212.7608 -2212.7608 -3583.312 3583.312
|
|
2910 4.7810944e-06 -2212.7631 -2212.7631 -3582.2664 3582.2664
|
|
2920 1.6004174e-05 -2212.7701 -2212.7701 -3578.5456 3578.5456
|
|
2930 3.9742508e-05 -2212.787 -2212.787 -3560.753 3560.753
|
|
2940 3.9005819e-05 -2212.8007 -2212.8007 -3539.232 3539.232
|
|
2950 4.2394481e-05 -2212.817 -2212.817 -3506.2515 3506.2515
|
|
2960 1.0903904e-05 -2212.8222 -2212.8222 -3508.7341 3508.7341
|
|
2970 7.9210885e-07 -2212.8258 -2212.8258 -3515.6417 3515.6417
|
|
2980 2.0200398e-06 -2212.8266 -2212.8266 -3522.7814 3522.7814
|
|
2990 8.6750359e-08 -2212.827 -2212.827 -3536.5601 3536.5601
|
|
3000 4.2234644e-08 -2212.8271 -2212.8271 -3537.5014 3537.5014
|
|
3010 1.6124152e-07 -2212.8272 -2212.8272 -3537.0431 3537.0431
|
|
3018 9.8166943e-09 -2212.8273 -2212.8273 -3536.5194 3536.5194
|
|
Loop time of 0.167153 on 1 procs for 168 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.76019425 -2212.82725953 -2212.82726079
|
|
Force two-norm initial, final = 1.02576 0.00859213
|
|
Force max component initial, final = 0.227789 0.000860339
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 168 168
|
|
|
|
Pair time (%) = 0.152484 (91.2244)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136614 (0.817299)
|
|
Outpt time (%) = 0.0010643 (0.636723)
|
|
Other time (%) = 0.0122383 (7.3216)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14244 ave 14244 max 14244 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14244
|
|
Ave neighs/atom = 27.8748
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3018 0 -2212.8273 -2212.8273 -3536.5194 3536.5194
|
|
3019 5.1961006e-16 -2212.8273 -2212.8273 -3536.5194 3536.5194
|
|
Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82726079 -2212.82726079 -2212.82726079
|
|
Force two-norm initial, final = 0.00861342 0.00861342
|
|
Force max component initial, final = 0.000859006 0.000859006
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192785 (89.7547)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.799201)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000202894 (9.44611)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2209.4461 -2209.4461 -3095.9456 3095.9456
|
|
3010 8.1261469e-08 -2209.4462 -2209.4462 -3095.9577 3095.9577
|
|
3020 8.9086347e-07 -2209.4467 -2209.4467 -3096.0841 3096.0841
|
|
3030 4.3471769e-06 -2209.4488 -2209.4488 -3096.6348 3096.6348
|
|
3040 2.3287652e-05 -2209.4603 -2209.4603 -3099.6434 3099.6434
|
|
3050 9.0423362e-05 -2209.5015 -2209.5015 -3110.4398 3110.4398
|
|
3060 0.0004037923 -2209.6922 -2209.6922 -3161.3418 3161.3418
|
|
3070 0.0011756896 -2210.1685 -2210.1685 -3297.4165 3297.4165
|
|
3080 0.0019028122 -2210.9629 -2210.9629 -3531.9216 3531.9216
|
|
3090 6.2137419e-06 -2211.3429 -2211.3429 -3443.7797 3443.7797
|
|
3100 0.00012068499 -2211.4141 -2211.4141 -3493.5598 3493.5598
|
|
3110 0.00011788007 -2211.5046 -2211.5046 -3461.828 3461.828
|
|
3120 8.2324017e-06 -2211.5473 -2211.5473 -3467.6533 3467.6533
|
|
3130 1.6742782e-05 -2211.5256 -2211.5256 -3472.8796 3472.8796
|
|
3140 2.7916009e-06 -2211.4382 -2211.4382 -3471.9168 3471.9168
|
|
3150 2.006106e-06 -2211.4354 -2211.4354 -3463.3969 3463.3969
|
|
3160 1.1132456e-07 -2211.4243 -2211.4243 -3460.3027 3460.3027
|
|
3170 7.9501603e-07 -2211.4224 -2211.4224 -3466.2137 3466.2137
|
|
3180 1.5693447e-06 -2211.4157 -2211.4157 -3467.5643 3467.5643
|
|
3190 4.5073874e-07 -2211.4159 -2211.4159 -3464.4349 3464.4349
|
|
3200 4.5605611e-08 -2211.4159 -2211.4159 -3461.1485 3461.1485
|
|
Loop time of 0.20467 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2209.44612988 -2211.41591394 -2211.41592602
|
|
Force two-norm initial, final = 9.69974 0.0858341
|
|
Force max component initial, final = 5.72119 0.047264
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.180324 (88.1049)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159931 (0.78141)
|
|
Outpt time (%) = 0.00135994 (0.664455)
|
|
Other time (%) = 0.0213864 (10.4492)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14236 ave 14236 max 14236 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14236
|
|
Ave neighs/atom = 27.8591
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3200 0 -2211.4159 -2211.4159 -3461.1485 3461.1485
|
|
3210 6.363352e-12 -2211.4159 -2211.4159 -3461.1485 3461.1485
|
|
3220 6.9764081e-11 -2211.4159 -2211.4159 -3461.1491 3461.1491
|
|
3230 3.4049416e-10 -2211.4159 -2211.4159 -3461.1516 3461.1516
|
|
3240 1.8259763e-09 -2211.4159 -2211.4159 -3461.1654 3461.1654
|
|
3250 7.1157232e-09 -2211.4159 -2211.4159 -3461.2154 3461.2154
|
|
3260 3.2334027e-08 -2211.4159 -2211.4159 -3461.465 3461.465
|
|
3270 9.6643582e-08 -2211.416 -2211.416 -3462.2715 3462.2715
|
|
3280 1.1522971e-07 -2211.416 -2211.416 -3464.531 3464.531
|
|
3290 2.4360779e-07 -2211.416 -2211.416 -3462.9343 3462.9343
|
|
3300 6.6523334e-07 -2211.4164 -2211.4164 -3461.7677 3461.7677
|
|
3310 3.9228991e-10 -2211.4171 -2211.4171 -3462.9868 3462.9868
|
|
3315 4.1235167e-09 -2211.4172 -2211.4172 -3463.1569 3463.1569
|
|
Loop time of 0.11797 on 1 procs for 115 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2211.41592602 -2211.41716658 -2211.41718539
|
|
Force two-norm initial, final = 0.0858341 0.00985993
|
|
Force max component initial, final = 0.047264 0.00176473
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 115 115
|
|
|
|
Pair time (%) = 0.104719 (88.7674)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00093627 (0.793651)
|
|
Outpt time (%) = 0.000742912 (0.629747)
|
|
Other time (%) = 0.0115719 (9.80918)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14242 ave 14242 max 14242 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14242
|
|
Ave neighs/atom = 27.8708
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2212.7843 -2212.7843 -3595.2514 3595.2514
|
|
2460 8.5183093e-10 -2212.7843 -2212.7843 -3595.2512 3595.2512
|
|
2470 9.3394987e-09 -2212.7844 -2212.7844 -3595.2488 3595.2488
|
|
2480 4.5594847e-08 -2212.7844 -2212.7844 -3595.2386 3595.2386
|
|
2490 2.4485451e-07 -2212.7845 -2212.7845 -3595.1821 3595.1821
|
|
2500 9.5935951e-07 -2212.7849 -2212.7849 -3594.9762 3594.9762
|
|
2510 4.4778353e-06 -2212.7871 -2212.7871 -3593.9242 3593.9242
|
|
2520 1.4961605e-05 -2212.7936 -2212.7936 -3590.1803 3590.1803
|
|
2530 3.5496471e-05 -2212.8084 -2212.8084 -3572.259 3572.259
|
|
2540 2.5631034e-05 -2212.8169 -2212.8169 -3552.706 3552.706
|
|
2550 1.9884496e-05 -2212.8226 -2212.8226 -3529.3402 3529.3402
|
|
2560 9.2947139e-06 -2212.8231 -2212.8231 -3526.0053 3526.0053
|
|
2570 6.9140604e-07 -2212.8262 -2212.8262 -3528.8317 3528.8317
|
|
2580 1.3513114e-06 -2212.8269 -2212.8269 -3532.3881 3532.3881
|
|
2590 5.4419425e-08 -2212.8272 -2212.8272 -3538.7396 3538.7396
|
|
2600 3.3945791e-08 -2212.8273 -2212.8273 -3539.7127 3539.7127
|
|
2610 8.23128e-08 -2212.8273 -2212.8273 -3538.9121 3538.9121
|
|
2620 1.1207277e-08 -2212.8273 -2212.8273 -3538.3012 3538.3012
|
|
Loop time of 0.170551 on 1 procs for 170 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.78434682 -2212.8272881 -2212.82728957
|
|
Force two-norm initial, final = 0.993099 0.00850767
|
|
Force max component initial, final = 0.219189 0.00125434
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.15492 (90.8352)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136232 (0.798778)
|
|
Outpt time (%) = 0.0010581 (0.620402)
|
|
Other time (%) = 0.0132103 (7.74565)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2620 0 -2212.8273 -2212.8273 -3538.3012 3538.3012
|
|
2621 5.1311765e-16 -2212.8273 -2212.8273 -3538.3012 3538.3012
|
|
Loop time of 0.00216603 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82728957 -2212.82728957 -2212.82728957
|
|
Force two-norm initial, final = 0.00855944 0.00855944
|
|
Force max component initial, final = 0.00125026 0.00125026
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193214 (89.202)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.792515)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000216722 (10.0055)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2212.7569 -2212.7569 -3576.0451 3576.0451
|
|
2710 9.7188081e-10 -2212.7569 -2212.7569 -3576.0448 3576.0448
|
|
2720 1.0655729e-08 -2212.7569 -2212.7569 -3576.0423 3576.0423
|
|
2730 5.2020415e-08 -2212.7569 -2212.7569 -3576.0313 3576.0313
|
|
2740 2.793594e-07 -2212.7571 -2212.7571 -3575.9708 3575.9708
|
|
2750 1.0944559e-06 -2212.7576 -2212.7576 -3575.75 3575.75
|
|
2760 5.1075644e-06 -2212.76 -2212.76 -3574.6212 3574.6212
|
|
2770 1.7028746e-05 -2212.7675 -2212.7675 -3570.5953 3570.5953
|
|
2780 4.0679011e-05 -2212.785 -2212.785 -3551.2495 3551.2495
|
|
2790 3.9470736e-05 -2212.799 -2212.799 -3527.7597 3527.7597
|
|
2800 4.8517844e-05 -2212.8172 -2212.8172 -3502.3963 3502.3963
|
|
2810 8.7285589e-06 -2212.8241 -2212.8241 -3514.6913 3514.6913
|
|
2820 9.8939642e-07 -2212.8256 -2212.8256 -3517.317 3517.317
|
|
2830 1.8116437e-06 -2212.8264 -2212.8264 -3522.5611 3522.5611
|
|
2840 2.7149681e-07 -2212.8269 -2212.8269 -3531.9314 3531.9314
|
|
2850 4.3695307e-08 -2212.8271 -2212.8271 -3532.9231 3532.9231
|
|
2860 1.6559853e-07 -2212.8271 -2212.8271 -3533.7939 3533.7939
|
|
2870 2.8425846e-07 -2212.8272 -2212.8272 -3536.1616 3536.1616
|
|
2874 3.9903479e-08 -2212.8273 -2212.8273 -3536.1954 3536.1954
|
|
Loop time of 0.172699 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.75691607 -2212.82725719 -2212.82726209
|
|
Force two-norm initial, final = 1.06077 0.00846157
|
|
Force max component initial, final = 0.264354 0.000819037
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.157697 (91.3132)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140429 (0.813141)
|
|
Outpt time (%) = 0.00113344 (0.656311)
|
|
Other time (%) = 0.0124643 (7.21735)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2874 0 -2212.8273 -2212.8273 -3536.1954 3536.1954
|
|
2875 5.0194725e-16 -2212.8273 -2212.8273 -3536.1954 3536.1954
|
|
Loop time of 0.00213385 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82726209 -2212.82726209 -2212.82726209
|
|
Force two-norm initial, final = 0.00846576 0.00846576
|
|
Force max component initial, final = 0.000818596 0.000818596
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191379 (89.6872)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.837989)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000202179 (9.47486)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 0 -2212.776 -2212.776 -3598.3431 3598.3431
|
|
2960 8.8762318e-10 -2212.776 -2212.776 -3598.3429 3598.3429
|
|
2970 9.7319244e-09 -2212.776 -2212.776 -3598.3405 3598.3405
|
|
2980 4.7510615e-08 -2212.776 -2212.776 -3598.33 3598.33
|
|
2990 2.5514164e-07 -2212.7762 -2212.7762 -3598.2726 3598.2726
|
|
3000 9.9965185e-07 -2212.7766 -2212.7766 -3598.0629 3598.0629
|
|
3010 4.6655045e-06 -2212.7789 -2212.7789 -3596.9913 3596.9913
|
|
3020 1.5579347e-05 -2212.7856 -2212.7856 -3593.1718 3593.1718
|
|
3030 3.6638907e-05 -2212.8011 -2212.8011 -3574.8621 3574.8621
|
|
3040 2.8875745e-05 -2212.8109 -2212.8109 -3554.7553 3554.7553
|
|
3050 3.0677806e-05 -2212.8214 -2212.8214 -3531.3628 3531.3628
|
|
3060 1.1181294e-05 -2212.8227 -2212.8227 -3524.6183 3524.6183
|
|
3070 6.8424623e-07 -2212.8262 -2212.8262 -3529.3546 3529.3546
|
|
3080 1.3419573e-06 -2212.8269 -2212.8269 -3532.5419 3532.5419
|
|
3090 7.1418776e-08 -2212.8272 -2212.8272 -3537.9361 3537.9361
|
|
3100 2.81691e-08 -2212.8272 -2212.8272 -3538.9238 3538.9238
|
|
3110 7.5142588e-08 -2212.8273 -2212.8273 -3538.5997 3538.5997
|
|
3117 4.4031701e-09 -2212.8273 -2212.8273 -3538.0896 3538.0896
|
|
Loop time of 0.167823 on 1 procs for 167 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.77601703 -2212.82728707 -2212.82728788
|
|
Force two-norm initial, final = 1.01375 0.00815425
|
|
Force max component initial, final = 0.227712 0.0009868
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 167 167
|
|
|
|
Pair time (%) = 0.151829 (90.4701)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137258 (0.817872)
|
|
Outpt time (%) = 0.00108123 (0.644268)
|
|
Other time (%) = 0.0135396 (8.06777)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14246 ave 14246 max 14246 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14246
|
|
Ave neighs/atom = 27.8787
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3117 0 -2212.8273 -2212.8273 -3538.0896 3538.0896
|
|
3118 4.8497768e-16 -2212.8273 -2212.8273 -3538.0896 3538.0896
|
|
Loop time of 0.00220513 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2212.82728788 -2212.82728788 -2212.82728788
|
|
Force two-norm initial, final = 0.00832143 0.00832143
|
|
Force max component initial, final = 0.00115856 0.00115856
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00192499 (87.2959)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.82171)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000262022 (11.8824)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Loop time of 25.5724 on 1 procs for 22 steps with 511 atoms
|
|
|
|
TAD stats:
|
|
NEB time (%) = 6.39887 (25.0226)
|
|
Dynamics time (%) = 0 (0)
|
|
Quench time (%) = 0 (0)
|
|
Comm time (%) = 0 (0)
|
|
Output time (%) = 0 (0)
|
|
Other time (%) = 19.1735 (74.9774)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|