forked from lijiext/lammps
2869 lines
126 KiB
Groff
2869 lines
126 KiB
Groff
LAMMPS (10 Jan 2012)
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Processor partition = 2
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# temperature accelerated dynamics model for a single vacancy in bulk Si
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# events occur when a neighboring atom diffuses to the vacant site
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# run this on multiple partitions as
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# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad
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units metal
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atom_style atomic
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atom_modify map array
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boundary p p p
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atom_modify sort 0 0.0
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# temperatures
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variable tlo equal 1800.0
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variable thi equal 2400.0
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# coordination number cutoff
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variable r equal 2.835
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# minimization parameters
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variable etol equal 1.0e-5
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variable ftol equal 1.0e-5
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variable maxiter equal 100
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variable maxeval equal 100
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variable dmax equal 1.0e-1
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# diamond unit cell
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variable a equal 5.431
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lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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Lattice spacing in x,y,z = 5.431 5.431 5.431
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region myreg block 0 4 0 4 0 4
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create_box 1 myreg
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Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region myreg
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Created 512 atoms
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mass 1 28.06
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group Si type 1
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512 atoms in group Si
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velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
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velocity all create 2400 5287286 mom yes rot yes dist gaussian
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# make a vacancy
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group del id 300
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1 atoms in group del
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delete_atoms group del
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Deleted 1 atoms, new total = 511
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pair_style sw
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pair_coeff * * Si.sw Si
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thermo 10
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fix 1 all nve
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fix 2 all langevin ${thi} ${thi} 0.1 48278
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fix 2 all langevin 2400 ${thi} 0.1 48278
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fix 2 all langevin 2400 2400 0.1 48278
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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# equilibrate
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run 1000
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Memory usage per processor = 2.02216 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 2.37548 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 2.28772 (96.3056)
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Neigh time (%) = 0.0396614 (1.66962)
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Comm time (%) = 0.00934577 (0.393427)
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Outpt time (%) = 0.000915289 (0.0385307)
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Other time (%) = 0.0378373 (1.59283)
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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 0.0580611 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 (%) = 2.343 (4035.41)
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Neigh time (%) = 0.0410743 (70.7432)
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Comm time (%) = 0.0098331 (16.9358)
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Outpt time (%) = 0.00104833 (1.80556)
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Other time (%) = -2.3369 (-4024.9)
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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 -2210.3277 -2210.3277 -2894.1659 2894.1659
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1160 5.0093068e-10 -2210.3277 -2210.3277 -2894.1654 2894.1654
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1170 5.492482e-09 -2210.3277 -2210.3277 -2894.16 2894.16
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1180 2.6823132e-08 -2210.3277 -2210.3277 -2894.1364 2894.1364
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1190 1.442462e-07 -2210.3278 -2210.3278 -2894.0072 2894.0072
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1200 5.6941397e-07 -2210.3281 -2210.3281 -2893.536 2893.536
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1210 2.7286163e-06 -2210.3293 -2210.3293 -2891.1444 2891.1444
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1220 1.0300063e-05 -2210.3333 -2210.3333 -2882.8466 2882.8466
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1230 2.2971017e-05 -2210.3423 -2210.3423 -2854.7405 2854.7405
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1240 3.2808569e-05 -2210.3552 -2210.3552 -2871.9077 2871.9077
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1250 3.594707e-05 -2210.3722 -2210.3722 -2874.7238 2874.7238
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1260 7.8610014e-06 -2210.3556 -2210.3556 -2950.2634 2950.2634
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1270 3.1033339e-05 -2210.3775 -2210.3775 -2881.0128 2881.0128
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1280 1.6885339e-05 -2210.3769 -2210.3769 -2862.6994 2862.6994
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1290 3.2733191e-05 -2210.3788 -2210.3788 -2904.9865 2904.9865
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1300 1.3276349e-06 -2210.3607 -2210.3607 -2958.8904 2958.8904
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1310 1.1298436e-06 -2210.3638 -2210.3638 -2954.6686 2954.6686
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1320 1.2250413e-06 -2210.3708 -2210.3708 -2832.3221 2832.3221
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1330 2.5638138e-06 -2210.3697 -2210.3697 -2830.5733 2830.5733
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1340 2.6797373e-06 -2210.3797 -2210.3797 -2897.9275 2897.9275
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1350 2.4291298e-06 -2210.3794 -2210.3794 -2901.6624 2901.6624
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Loop time of 0.206951 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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-2210.32771293 -2210.37997743 -2210.37935652
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Force two-norm initial, final = 0.761559 0.223978
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Force max component initial, final = 0.141109 0.115869
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 200 200
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Pair time (%) = 0.187691 (90.6933)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00159717 (0.77176)
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Outpt time (%) = 0.00139236 (0.672799)
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Other time (%) = 0.0162709 (7.86218)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1017 ave 1017 max 1017 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 14232 ave 14232 max 14232 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14232
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Ave neighs/atom = 27.8513
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Neighbor list builds = 0
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Dangerous builds = 0
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Memory usage per processor = 4.27283 Mbytes
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Step Temp PotEng pe Press press
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1350 0 -2210.3794 -2210.3794 -2901.6624 2901.6624
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1360 4.3328896e-11 -2210.3794 -2210.3794 -2901.6621 2901.6621
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1370 4.7501887e-10 -2210.3794 -2210.3794 -2901.6594 2901.6594
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1380 2.3179452e-09 -2210.3794 -2210.3794 -2901.6476 2901.6476
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1390 1.242021e-08 -2210.3794 -2210.3794 -2901.5827 2901.5827
|
|
1400 4.8191864e-08 -2210.3794 -2210.3794 -2901.3472 2901.3472
|
|
1410 2.1536536e-07 -2210.3795 -2210.3795 -2900.1734 2900.1734
|
|
1420 5.8626989e-07 -2210.3798 -2210.3798 -2896.4038 2896.4038
|
|
1430 3.5192587e-07 -2210.38 -2210.38 -2884.9637 2884.9637
|
|
1440 2.434635e-07 -2210.38 -2210.38 -2890.6413 2890.6413
|
|
1450 3.4131704e-08 -2210.3798 -2210.3798 -2895.6337 2895.6337
|
|
1460 1.8638458e-08 -2210.3799 -2210.3799 -2893.6776 2893.6776
|
|
1470 2.5000627e-08 -2210.38 -2210.38 -2884.7585 2884.7585
|
|
1480 1.0199399e-07 -2210.38 -2210.38 -2891.0841 2891.0841
|
|
1490 4.0875406e-10 -2210.38 -2210.38 -2890.1409 2890.1409
|
|
1500 9.9083081e-09 -2210.38 -2210.38 -2887.758 2887.758
|
|
1510 3.400939e-08 -2210.38 -2210.38 -2888.871 2888.871
|
|
Loop time of 0.164211 on 1 procs for 160 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2210.37935652 -2210.37998812 -2210.37999469
|
|
Force two-norm initial, final = 0.223978 0.00662292
|
|
Force max component initial, final = 0.115869 0.00339832
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 160 160
|
|
|
|
Pair time (%) = 0.151628 (92.3373)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00127554 (0.77677)
|
|
Outpt time (%) = 0.000993013 (0.604719)
|
|
Other time (%) = 0.0103145 (6.28123)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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
|
|
1550 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1560 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1570 2.0876357e-09 -2213.2368 -2213.2368 -3396.254 3396.254
|
|
1580 1.0194865e-08 -2213.2368 -2213.2368 -3396.251 3396.251
|
|
1590 5.4833166e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
|
|
1600 2.1623698e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
|
|
1610 1.0396353e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735
|
|
1620 3.9477339e-06 -2213.2391 -2213.2391 -3394.8687 3394.8687
|
|
1630 1.8936831e-05 -2213.2467 -2213.2467 -3391.2209 3391.2209
|
|
1640 5.0020717e-05 -2213.2672 -2213.2672 -3390.6889 3390.6889
|
|
1650 0.00010605104 -2213.3175 -2213.3175 -3385.7784 3385.7784
|
|
1660 6.5069812e-07 -2213.336 -2213.336 -3383.3143 3383.3143
|
|
1670 3.1350052e-07 -2213.3364 -2213.3364 -3383.8397 3383.8397
|
|
1680 1.0763366e-06 -2213.3369 -2213.3369 -3383.6793 3383.6793
|
|
1690 3.4333633e-08 -2213.3372 -2213.3372 -3383.4535 3383.4535
|
|
1700 2.6460074e-08 -2213.3373 -2213.3373 -3383.3317 3383.3317
|
|
1710 1.1436703e-07 -2213.3374 -2213.3374 -3383.3522 3383.3522
|
|
1716 9.6055846e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
Loop time of 0.167138 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23675492 -2213.3373777 -2213.33737924
|
|
Force two-norm initial, final = 0.469509 0.00806101
|
|
Force max component initial, final = 0.0569166 0.00101257
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.150595 (90.1024)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132489 (0.792693)
|
|
Outpt time (%) = 0.00106812 (0.639061)
|
|
Other time (%) = 0.0141497 (8.46585)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
1716 0 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
1717 4.5509861e-16 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737924 -2213.33737924 -2213.33737924
|
|
Force two-norm initial, final = 0.00806101 0.00806101
|
|
Force max component initial, final = 0.00101257 0.00101257
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191021 (88.4717)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.684629)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000234127 (10.8436)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
1950 0 -2210.3201 -2210.3201 -2984.6338 2984.6338
|
|
1960 1.5298925e-10 -2210.3201 -2210.3201 -2984.6341 2984.6341
|
|
1970 1.6774483e-09 -2210.3201 -2210.3201 -2984.637 2984.637
|
|
1980 8.1915809e-09 -2210.3201 -2210.3201 -2984.6498 2984.6498
|
|
1990 4.4043183e-08 -2210.3201 -2210.3201 -2984.7196 2984.7196
|
|
2000 1.736695e-07 -2210.3202 -2210.3202 -2984.9736 2984.9736
|
|
2010 8.2973006e-07 -2210.3206 -2210.3206 -2986.245 2986.245
|
|
2020 3.1280897e-06 -2210.3218 -2210.3218 -2990.4143 2990.4143
|
|
2030 1.0321813e-05 -2210.3256 -2210.3256 -3001.3547 3001.3547
|
|
2040 2.3571966e-05 -2210.3351 -2210.3351 -2984.4566 2984.4566
|
|
2050 6.5744893e-08 -2210.352 -2210.352 -2977.6133 2977.6133
|
|
2060 5.6793351e-06 -2210.3553 -2210.3553 -2968.6595 2968.6595
|
|
2070 1.7533506e-06 -2210.3578 -2210.3578 -2960.0547 2960.0547
|
|
2080 6.3990654e-06 -2210.3618 -2210.3618 -2953.2118 2953.2118
|
|
2090 1.2071723e-06 -2210.3625 -2210.3625 -2952.0833 2952.0833
|
|
2100 5.3510687e-09 -2210.3645 -2210.3645 -2942.6078 2942.6078
|
|
2110 3.1027508e-08 -2210.3646 -2210.3646 -2941.4323 2941.4323
|
|
2120 3.8245439e-07 -2210.3648 -2210.3648 -2940.2031 2940.2031
|
|
2130 1.6048232e-06 -2210.3657 -2210.3657 -2932.4563 2932.4563
|
|
2140 8.3390819e-08 -2210.3662 -2210.3662 -2927.144 2927.144
|
|
2150 1.1404807e-09 -2210.3665 -2210.3665 -2921.2368 2921.2368
|
|
Loop time of 0.207419 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2210.32008705 -2210.36646754 -2210.36646754
|
|
Force two-norm initial, final = 0.420868 0.0176185
|
|
Force max component initial, final = 0.164469 0.00364235
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.190293 (91.7434)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0016048 (0.773697)
|
|
Outpt time (%) = 0.00134134 (0.646682)
|
|
Other time (%) = 0.0141797 (6.83626)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14222 ave 14222 max 14222 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14222
|
|
Ave neighs/atom = 27.8317
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2210.3665 -2210.3665 -2921.2368 2921.2368
|
|
2160 2.6810817e-13 -2210.3665 -2210.3665 -2921.2368 2921.2368
|
|
2170 2.9399037e-12 -2210.3665 -2210.3665 -2921.2367 2921.2367
|
|
2180 1.4362192e-11 -2210.3665 -2210.3665 -2921.2367 2921.2367
|
|
2190 7.7377007e-11 -2210.3665 -2210.3665 -2921.2363 2921.2363
|
|
2200 3.0758214e-10 -2210.3665 -2210.3665 -2921.2347 2921.2347
|
|
2210 1.5285846e-09 -2210.3665 -2210.3665 -2921.2267 2921.2267
|
|
2220 6.9065397e-09 -2210.3665 -2210.3665 -2921.1925 2921.1925
|
|
2230 5.2984347e-08 -2210.3665 -2210.3665 -2920.8599 2920.8599
|
|
2240 9.1976987e-08 -2210.3665 -2210.3665 -2919.6703 2919.6703
|
|
2250 1.8852598e-07 -2210.3667 -2210.3667 -2915.7062 2915.7062
|
|
2260 8.4849705e-10 -2210.3667 -2210.3667 -2914.7636 2914.7636
|
|
2263 2.8403331e-09 -2210.3667 -2210.3667 -2914.7108 2914.7108
|
|
Loop time of 0.115771 on 1 procs for 113 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2210.36646754 -2210.36667402 -2210.36667448
|
|
Force two-norm initial, final = 0.0176185 0.00939525
|
|
Force max component initial, final = 0.00364235 0.00201016
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 113 113
|
|
|
|
Pair time (%) = 0.106894 (92.3322)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000916481 (0.791634)
|
|
Outpt time (%) = 0.000726938 (0.627911)
|
|
Other time (%) = 0.00723362 (6.24822)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.3234 -2213.3234 -3384.2623 3384.2623
|
|
2360 2.4136758e-10 -2213.3234 -2213.3234 -3384.2623 3384.2623
|
|
2370 2.6463553e-09 -2213.3234 -2213.3234 -3384.2624 3384.2624
|
|
2380 1.291923e-08 -2213.3235 -2213.3235 -3384.2626 3384.2626
|
|
2390 6.9375585e-08 -2213.3235 -2213.3235 -3384.2642 3384.2642
|
|
2400 2.7177557e-07 -2213.3236 -2213.3236 -3384.2697 3384.2697
|
|
2410 1.2674913e-06 -2213.3242 -2213.3242 -3384.2942 3384.2942
|
|
2420 4.2353281e-06 -2213.326 -2213.326 -3384.3357 3384.3357
|
|
2430 1.0918189e-05 -2213.3304 -2213.3304 -3383.9338 3383.9338
|
|
2440 1.1142917e-05 -2213.3347 -2213.3347 -3383.3492 3383.3492
|
|
2450 5.3493734e-06 -2213.3357 -2213.3357 -3383.4646 3383.4646
|
|
2460 3.8701125e-06 -2213.3367 -2213.3367 -3384.1529 3384.1529
|
|
2470 6.3677933e-07 -2213.3371 -2213.3371 -3383.2689 3383.2689
|
|
2480 5.6946852e-07 -2213.3373 -2213.3373 -3383.4752 3383.4752
|
|
2490 1.358502e-07 -2213.3373 -2213.3373 -3383.3484 3383.3484
|
|
2500 1.4404824e-08 -2213.3373 -2213.3373 -3383.3376 3383.3376
|
|
2510 5.0415063e-08 -2213.3374 -2213.3374 -3383.3787 3383.3787
|
|
2520 8.3323473e-08 -2213.3374 -2213.3374 -3383.3002 3383.3002
|
|
2527 1.1571795e-08 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
Loop time of 0.178834 on 1 procs for 177 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32344573 -2213.33738416 -2213.33738484
|
|
Force two-norm initial, final = 0.528634 0.00481446
|
|
Force max component initial, final = 0.0645651 0.000839477
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.160748 (89.8867)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143218 (0.800844)
|
|
Outpt time (%) = 0.00114822 (0.642061)
|
|
Other time (%) = 0.0155056 (8.67036)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2527 0 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2530 1.4610464e-15 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2540 4.3853458e-14 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2550 3.7656975e-13 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2560 1.7392829e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2570 9.0265613e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143
|
|
2580 3.5138681e-11 -2213.3374 -2213.3374 -3383.4142 3383.4142
|
|
2584 6.558358e-11 -2213.3374 -2213.3374 -3383.414 3383.414
|
|
Loop time of 0.0588851 on 1 procs for 57 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738484 -2213.33738487 -2213.33738488
|
|
Force two-norm initial, final = 0.00481446 0.00469678
|
|
Force max component initial, final = 0.000839477 0.000834097
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 57 57
|
|
|
|
Pair time (%) = 0.0525458 (89.2344)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000470877 (0.799653)
|
|
Outpt time (%) = 0.000401974 (0.682641)
|
|
Other time (%) = 0.00546646 (9.28327)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2800 0 -2210.2791 -2210.2791 -2897.8685 2897.8685
|
|
2810 5.8798622e-10 -2210.2791 -2210.2791 -2897.8684 2897.8684
|
|
2820 6.4472498e-09 -2210.2791 -2210.2791 -2897.8673 2897.8673
|
|
2830 3.1492002e-08 -2210.2792 -2210.2792 -2897.8627 2897.8627
|
|
2840 1.6951856e-07 -2210.2792 -2210.2792 -2897.8377 2897.8377
|
|
2850 6.7193648e-07 -2210.2795 -2210.2795 -2897.7461 2897.7461
|
|
2860 3.2821348e-06 -2210.2811 -2210.2811 -2897.2741 2897.2741
|
|
2870 1.358526e-05 -2210.2862 -2210.2862 -2895.5205 2895.5205
|
|
2880 4.5479353e-05 -2210.3028 -2210.3028 -2886.963 2886.963
|
|
2890 4.8228066e-05 -2210.3217 -2210.3217 -2880.2603 2880.2603
|
|
2900 4.8688082e-05 -2210.3519 -2210.3519 -2890.1748 2890.1748
|
|
2910 2.1476452e-07 -2210.3545 -2210.3545 -2888.9476 2888.9476
|
|
2920 3.3235413e-06 -2210.3564 -2210.3564 -2888.4434 2888.4434
|
|
2930 8.7216506e-06 -2210.3617 -2210.3617 -2892.8658 2892.8658
|
|
2940 1.1224881e-08 -2210.3641 -2210.3641 -2895.4084 2895.4084
|
|
2950 5.423776e-07 -2210.3644 -2210.3644 -2895.3897 2895.3897
|
|
2960 1.1053915e-07 -2210.3648 -2210.3648 -2895.9001 2895.9001
|
|
2970 4.2797497e-08 -2210.3649 -2210.3649 -2896.0886 2896.0886
|
|
2980 4.9523656e-07 -2210.3652 -2210.3652 -2896.735 2896.735
|
|
2990 1.4667391e-06 -2210.366 -2210.366 -2898.7478 2898.7478
|
|
3000 2.0477083e-10 -2210.3666 -2210.3666 -2901.5784 2901.5784
|
|
Loop time of 0.208158 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2210.27913224 -2210.36659674 -2210.36659674
|
|
Force two-norm initial, final = 0.825083 0.0135736
|
|
Force max component initial, final = 0.110945 0.00166236
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.190922 (91.7199)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161767 (0.777136)
|
|
Outpt time (%) = 0.00141168 (0.678176)
|
|
Other time (%) = 0.0142064 (6.82483)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2210.3666 -2210.3666 -2901.5784 2901.5784
|
|
3010 1.5913468e-13 -2210.3666 -2210.3666 -2901.5784 2901.5784
|
|
3020 1.7449696e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784
|
|
3030 8.5246056e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784
|
|
3040 4.5926453e-11 -2210.3666 -2210.3666 -2901.5787 2901.5787
|
|
3050 1.8254822e-10 -2210.3666 -2210.3666 -2901.5795 2901.5795
|
|
3060 9.0686196e-10 -2210.3666 -2210.3666 -2901.584 2901.584
|
|
3070 4.0615755e-09 -2210.3666 -2210.3666 -2901.6008 2901.6008
|
|
3080 2.621072e-08 -2210.3666 -2210.3666 -2901.7047 2901.7047
|
|
3090 5.7025655e-08 -2210.3666 -2210.3666 -2902.0006 2902.0006
|
|
3100 1.3012627e-07 -2210.3667 -2210.3667 -2903.1849 2903.1849
|
|
3105 4.2214234e-09 -2210.3667 -2210.3667 -2903.2252 2903.2252
|
|
Loop time of 0.109678 on 1 procs for 105 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2210.36659674 -2210.3667094 -2210.36671018
|
|
Force two-norm initial, final = 0.0135736 0.00748907
|
|
Force max component initial, final = 0.00166236 0.000944124
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 105 105
|
|
|
|
Pair time (%) = 0.10107 (92.1517)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000841379 (0.767136)
|
|
Outpt time (%) = 0.000691414 (0.630403)
|
|
Other time (%) = 0.00707507 (6.45076)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2213.2899 -2213.2899 -3385.937 3385.937
|
|
1660 1.6514742e-10 -2213.2899 -2213.2899 -3385.937 3385.937
|
|
1670 1.8107911e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369
|
|
1680 8.8429266e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363
|
|
1690 4.7562721e-08 -2213.2899 -2213.2899 -3385.933 3385.933
|
|
1700 1.875695e-07 -2213.29 -2213.29 -3385.9211 3385.9211
|
|
1710 9.0194482e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613
|
|
1720 3.4130694e-06 -2213.2919 -2213.2919 -3385.6613 3385.6613
|
|
1730 1.5458203e-05 -2213.2983 -2213.2983 -3384.9513 3384.9513
|
|
1740 3.2718002e-05 -2213.3117 -2213.3117 -3385.2967 3385.2967
|
|
1750 4.2259541e-05 -2213.3305 -2213.3305 -3384.3635 3384.3635
|
|
1760 8.0694276e-07 -2213.3354 -2213.3354 -3383.3067 3383.3067
|
|
1770 3.5713925e-07 -2213.3359 -2213.3359 -3383.6245 3383.6245
|
|
1780 1.3395549e-06 -2213.3366 -2213.3366 -3383.6602 3383.6602
|
|
1790 4.2564211e-08 -2213.3372 -2213.3372 -3383.3519 3383.3519
|
|
1800 1.8883478e-08 -2213.3373 -2213.3373 -3383.5519 3383.5519
|
|
1810 1.1196663e-07 -2213.3373 -2213.3373 -3383.4368 3383.4368
|
|
1820 1.0030553e-07 -2213.3374 -2213.3374 -3383.4809 3383.4809
|
|
1824 5.4149631e-09 -2213.3374 -2213.3374 -3383.4061 3383.4061
|
|
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 =
|
|
-2213.2898737 -2213.33737885 -2213.33737963
|
|
Force two-norm initial, final = 0.437271 0.00494911
|
|
Force max component initial, final = 0.0416374 0.000430705
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.155299 (88.8895)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0015595 (0.89262)
|
|
Outpt time (%) = 0.00114512 (0.655443)
|
|
Other time (%) = 0.0167065 (9.5624)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
1824 0 -2213.3374 -2213.3374 -3383.4061 3383.4061
|
|
1825 1.7154617e-16 -2213.3374 -2213.3374 -3383.4061 3383.4061
|
|
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 =
|
|
-2213.33737963 -2213.33737963 -2213.33737963
|
|
Force two-norm initial, final = 0.00494911 0.00494911
|
|
Force max component initial, final = 0.000430705 0.000430705
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190687 (89.1838)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.691347)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000216484 (10.1249)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
1750 0 -2213.3036 -2213.3036 -3387.8693 3387.8693
|
|
1760 2.0392855e-10 -2213.3036 -2213.3036 -3387.8693 3387.8693
|
|
1770 2.235899e-09 -2213.3036 -2213.3036 -3387.8691 3387.8691
|
|
1780 1.091602e-08 -2213.3036 -2213.3036 -3387.8687 3387.8687
|
|
1790 5.8635183e-08 -2213.3036 -2213.3036 -3387.8659 3387.8659
|
|
1800 2.299593e-07 -2213.3037 -2213.3037 -3387.8559 3387.8559
|
|
1810 1.0784023e-06 -2213.3043 -2213.3043 -3387.8034 3387.8034
|
|
1820 3.6877897e-06 -2213.3059 -2213.3059 -3387.5993 3387.5993
|
|
1830 1.1170775e-05 -2213.3105 -2213.3105 -3386.4665 3386.4665
|
|
1840 1.9177705e-05 -2213.3182 -2213.3182 -3385.7524 3385.7524
|
|
1850 3.171378e-05 -2213.3325 -2213.3325 -3383.624 3383.624
|
|
1860 3.3368731e-06 -2213.336 -2213.336 -3382.669 3382.669
|
|
1870 6.3720492e-07 -2213.3364 -2213.3364 -3383.2616 3383.2616
|
|
1880 9.91994e-07 -2213.3369 -2213.3369 -3383.1426 3383.1426
|
|
1890 1.8056942e-07 -2213.3372 -2213.3372 -3383.1428 3383.1428
|
|
1900 3.2780456e-08 -2213.3373 -2213.3373 -3383.428 3383.428
|
|
1910 9.748656e-08 -2213.3373 -2213.3373 -3383.3712 3383.3712
|
|
1920 8.1989129e-09 -2213.3374 -2213.3374 -3383.3646 3383.3646
|
|
1929 2.6918762e-08 -2213.3374 -2213.3374 -3383.4028 3383.4028
|
|
Loop time of 0.181162 on 1 procs for 179 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30360857 -2213.33736719 -2213.33737
|
|
Force two-norm initial, final = 0.485909 0.00530168
|
|
Force max component initial, final = 0.043725 0.000398973
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 179 179
|
|
|
|
Pair time (%) = 0.163223 (90.0976)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00149083 (0.822927)
|
|
Outpt time (%) = 0.00124192 (0.685531)
|
|
Other time (%) = 0.0152066 (8.3939)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
1929 0 -2213.3374 -2213.3374 -3383.4028 3383.4028
|
|
1930 1.9685779e-16 -2213.3374 -2213.3374 -3383.4028 3383.4028
|
|
Loop time of 0.00228691 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737 -2213.33737 -2213.33737
|
|
Force two-norm initial, final = 0.00530168 0.00530168
|
|
Force max component initial, final = 0.000398973 0.000398973
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198984 (87.01)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.750626)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000279903 (12.2394)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
1850 0 -2213.2926 -2213.2926 -3388.1739 3388.1739
|
|
1860 1.0120689e-10 -2213.2926 -2213.2926 -3388.1739 3388.1739
|
|
1870 1.1096724e-09 -2213.2926 -2213.2926 -3388.1738 3388.1738
|
|
1880 5.4182789e-09 -2213.2926 -2213.2926 -3388.1735 3388.1735
|
|
1890 2.9122394e-08 -2213.2926 -2213.2926 -3388.1715 3388.1715
|
|
1900 1.1451388e-07 -2213.2926 -2213.2926 -3388.1641 3388.1641
|
|
1910 5.4354842e-07 -2213.2929 -2213.2929 -3388.1266 3388.1266
|
|
1920 1.9596564e-06 -2213.2937 -2213.2937 -3387.9927 3387.9927
|
|
1930 7.8690633e-06 -2213.2969 -2213.2969 -3387.3845 3387.3845
|
|
1940 1.9828788e-05 -2213.3051 -2213.3051 -3386.7502 3386.7502
|
|
1950 4.8227526e-05 -2213.3274 -2213.3274 -3384.6954 3384.6954
|
|
1960 6.6942334e-07 -2213.3369 -2213.3369 -3383.3845 3383.3845
|
|
1970 1.4009562e-07 -2213.337 -2213.337 -3383.4408 3383.4408
|
|
1980 2.4954537e-07 -2213.3371 -2213.3371 -3383.4566 3383.4566
|
|
1990 4.6576331e-08 -2213.3372 -2213.3372 -3383.3451 3383.3451
|
|
2000 1.1817561e-08 -2213.3373 -2213.3373 -3383.4344 3383.4344
|
|
2010 6.953589e-08 -2213.3373 -2213.3373 -3383.424 3383.424
|
|
2020 1.3402677e-07 -2213.3374 -2213.3374 -3383.4766 3383.4766
|
|
2024 1.2268313e-08 -2213.3374 -2213.3374 -3383.4058 3383.4058
|
|
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 =
|
|
-2213.29255922 -2213.33737059 -2213.33737216
|
|
Force two-norm initial, final = 0.34231 0.00537878
|
|
Force max component initial, final = 0.0293883 0.000432119
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.155098 (89.1709)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00142884 (0.821486)
|
|
Outpt time (%) = 0.00114083 (0.6559)
|
|
Other time (%) = 0.0162659 (9.35175)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2024 0 -2213.3374 -2213.3374 -3383.4058 3383.4058
|
|
2025 2.0262509e-16 -2213.3374 -2213.3374 -3383.4058 3383.4058
|
|
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 =
|
|
-2213.33737216 -2213.33737216 -2213.33737216
|
|
Force two-norm initial, final = 0.00537878 0.00537878
|
|
Force max component initial, final = 0.000432119 0.000432119
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (85.2185)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.43051e-05 (0.658906)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000306606 (14.1226)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
1950 0 -2213.2225 -2213.2225 -3395.5414 3395.5414
|
|
1960 2.1724453e-10 -2213.2225 -2213.2225 -3395.5414 3395.5414
|
|
1970 2.3819893e-09 -2213.2225 -2213.2225 -3395.5413 3395.5413
|
|
1980 1.1631548e-08 -2213.2225 -2213.2225 -3395.541 3395.541
|
|
1990 6.2540702e-08 -2213.2225 -2213.2225 -3395.539 3395.539
|
|
2000 2.4628317e-07 -2213.2226 -2213.2226 -3395.5319 3395.5319
|
|
2010 1.1770354e-06 -2213.2232 -2213.2232 -3395.4944 3395.4944
|
|
2020 4.3529822e-06 -2213.2251 -2213.2251 -3395.3518 3395.3518
|
|
2030 1.8934409e-05 -2213.233 -2213.233 -3394.5564 3394.5564
|
|
2040 5.3859797e-05 -2213.2553 -2213.2553 -3392.6851 3392.6851
|
|
2050 0.00013099824 -2213.3141 -2213.3141 -3386.3055 3386.3055
|
|
2060 3.5868299e-07 -2213.3366 -2213.3366 -3383.3877 3383.3877
|
|
2070 1.2007655e-07 -2213.3368 -2213.3368 -3383.3978 3383.3978
|
|
2080 3.9546845e-07 -2213.337 -2213.337 -3383.3502 3383.3502
|
|
2090 2.3427817e-08 -2213.3372 -2213.3372 -3383.4558 3383.4558
|
|
2100 1.0574464e-08 -2213.3372 -2213.3372 -3383.3832 3383.3832
|
|
2110 9.0522995e-08 -2213.3373 -2213.3373 -3383.3891 3383.3891
|
|
2120 1.445845e-07 -2213.3374 -2213.3374 -3383.3316 3383.3316
|
|
2124 1.4141238e-08 -2213.3374 -2213.3374 -3383.3866 3383.3866
|
|
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 =
|
|
-2213.2224704 -2213.33736964 -2213.33737137
|
|
Force two-norm initial, final = 0.501521 0.00561915
|
|
Force max component initial, final = 0.0467143 0.000483905
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.155947 (89.4822)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139213 (0.798802)
|
|
Outpt time (%) = 0.00113678 (0.652284)
|
|
Other time (%) = 0.0158012 (9.06672)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2124 0 -2213.3374 -2213.3374 -3383.3866 3383.3866
|
|
2125 2.2114021e-16 -2213.3374 -2213.3374 -3383.3866 3383.3866
|
|
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 =
|
|
-2213.33737137 -2213.33737137 -2213.33737137
|
|
Force two-norm initial, final = 0.00561915 0.00561915
|
|
Force max component initial, final = 0.000483905 0.000483905
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190496 (88.0732)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.738536)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000241995 (11.1883)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2050 0 -2213.3054 -2213.3054 -3389.0464 3389.0464
|
|
2060 1.703581e-10 -2213.3054 -2213.3054 -3389.0463 3389.0463
|
|
2070 1.8678068e-09 -2213.3054 -2213.3054 -3389.0459 3389.0459
|
|
2080 9.1183946e-09 -2213.3054 -2213.3054 -3389.0443 3389.0443
|
|
2090 4.8964815e-08 -2213.3055 -2213.3055 -3389.0353 3389.0353
|
|
2100 1.9179555e-07 -2213.3055 -2213.3055 -3389.0025 3389.0025
|
|
2110 8.9432746e-07 -2213.306 -2213.306 -3388.8361 3388.8361
|
|
2120 2.9832683e-06 -2213.3073 -2213.3073 -3388.2645 3388.2645
|
|
2130 7.9101757e-06 -2213.3106 -2213.3106 -3386.0113 3386.0113
|
|
2140 1.4059728e-05 -2213.316 -2213.316 -3385.9997 3385.9997
|
|
2150 3.1447562e-05 -2213.3305 -2213.3305 -3384.2969 3384.2969
|
|
2160 9.262711e-07 -2213.3369 -2213.3369 -3382.9752 3382.9752
|
|
2170 7.901468e-08 -2213.3373 -2213.3373 -3383.4377 3383.4377
|
|
2180 1.0390018e-07 -2213.3373 -2213.3373 -3383.4703 3383.4703
|
|
2190 1.8468906e-08 -2213.3373 -2213.3373 -3383.5298 3383.5298
|
|
2200 6.6229556e-09 -2213.3374 -2213.3374 -3383.3845 3383.3845
|
|
2210 1.5304315e-08 -2213.3374 -2213.3374 -3383.3909 3383.3909
|
|
2216 4.2859923e-09 -2213.3374 -2213.3374 -3383.3991 3383.3991
|
|
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 =
|
|
-2213.30543095 -2213.3373842 -2213.33738492
|
|
Force two-norm initial, final = 0.444117 0.00596569
|
|
Force max component initial, final = 0.041327 0.000511123
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.148009 (89.0195)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013299 (0.799862)
|
|
Outpt time (%) = 0.00106478 (0.640406)
|
|
Other time (%) = 0.0158622 (9.54027)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2216 0 -2213.3374 -2213.3374 -3383.3991 3383.3991
|
|
2217 2.4925714e-16 -2213.3374 -2213.3374 -3383.3991 3383.3991
|
|
Loop time of 0.00213885 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738492 -2213.33738492 -2213.33738492
|
|
Force two-norm initial, final = 0.00596569 0.00596569
|
|
Force max component initial, final = 0.000511123 0.000511123
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185013 (86.5009)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.40667e-05 (0.657675)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000274658 (12.8414)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
1860 9.759105e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
1870 1.0700433e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
1880 5.2252041e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
1890 2.809586e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
|
|
1900 1.1066537e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
|
|
1910 5.2926047e-07 -2213.286 -2213.286 -3388.6225 3388.6225
|
|
1920 1.9688236e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296
|
|
1930 8.9708794e-06 -2213.2904 -2213.2904 -3388.4321 3388.4321
|
|
1940 2.5679605e-05 -2213.3006 -2213.3006 -3387.164 3387.164
|
|
1950 5.3989135e-05 -2213.3268 -2213.3268 -3384.478 3384.478
|
|
1960 9.3338371e-07 -2213.3366 -2213.3366 -3383.6052 3383.6052
|
|
1970 1.9692682e-07 -2213.3368 -2213.3368 -3383.5047 3383.5047
|
|
1980 4.6996226e-07 -2213.337 -2213.337 -3383.446 3383.446
|
|
1990 1.709731e-08 -2213.3372 -2213.3372 -3383.4242 3383.4242
|
|
2000 1.1357802e-07 -2213.3373 -2213.3373 -3383.4483 3383.4483
|
|
2010 2.8598064e-08 -2213.3373 -2213.3373 -3383.3935 3383.3935
|
|
2020 8.6657811e-08 -2213.3373 -2213.3373 -3383.3997 3383.3997
|
|
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 =
|
|
-2213.28569783 -2213.33732567 -2213.33733387
|
|
Force two-norm initial, final = 0.33614 0.00828103
|
|
Force max component initial, final = 0.0352185 0.000575638
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.154961 (89.6854)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137949 (0.798395)
|
|
Outpt time (%) = 0.00106215 (0.614734)
|
|
Other time (%) = 0.0153801 (8.90143)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2020 0 -2213.3373 -2213.3373 -3383.3997 3383.3997
|
|
2021 4.8028103e-16 -2213.3373 -2213.3373 -3383.3997 3383.3997
|
|
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 =
|
|
-2213.33733387 -2213.33733387 -2213.33733387
|
|
Force two-norm initial, final = 0.00828103 0.00828103
|
|
Force max component initial, final = 0.000575638 0.000575638
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191808 (88.4357)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.703529)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000235558 (10.8607)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2050 0 -2213.2819 -2213.2819 -3379.494 3379.494
|
|
2060 4.1041292e-10 -2213.2819 -2213.2819 -3379.4942 3379.4942
|
|
2070 4.4998677e-09 -2213.2819 -2213.2819 -3379.4953 3379.4953
|
|
2080 2.1970279e-08 -2213.2819 -2213.2819 -3379.5002 3379.5002
|
|
2090 1.1804492e-07 -2213.282 -2213.282 -3379.5272 3379.5272
|
|
2100 4.6347769e-07 -2213.2822 -2213.2822 -3379.6254 3379.6254
|
|
2110 2.1842279e-06 -2213.2833 -2213.2833 -3380.1168 3380.1168
|
|
2120 7.5990356e-06 -2213.2866 -2213.2866 -3381.7368 3381.7368
|
|
2130 2.2687897e-05 -2213.2958 -2213.2958 -3387.4723 3387.4723
|
|
2140 2.4331339e-05 -2213.3047 -2213.3047 -3388.3212 3388.3212
|
|
2150 4.5521183e-05 -2213.3265 -2213.3265 -3387.284 3387.284
|
|
2160 1.7480413e-06 -2213.3361 -2213.3361 -3381.9907 3381.9907
|
|
2170 2.1179382e-07 -2213.337 -2213.337 -3383.6583 3383.6583
|
|
2180 1.1293923e-08 -2213.3371 -2213.3371 -3383.2411 3383.2411
|
|
2190 1.2268729e-07 -2213.3372 -2213.3372 -3383.497 3383.497
|
|
2200 2.5870696e-07 -2213.3373 -2213.3373 -3383.3039 3383.3039
|
|
2210 1.5433334e-08 -2213.3373 -2213.3373 -3383.3466 3383.3466
|
|
2220 6.8343453e-09 -2213.3373 -2213.3373 -3383.3999 3383.3999
|
|
2227 2.7344684e-08 -2213.3373 -2213.3373 -3383.3964 3383.3964
|
|
Loop time of 0.177605 on 1 procs for 177 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28193621 -2213.33734644 -2213.3373494
|
|
Force two-norm initial, final = 0.689328 0.00700012
|
|
Force max component initial, final = 0.0833432 0.000442433
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.158837 (89.4327)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00146246 (0.823433)
|
|
Outpt time (%) = 0.00118589 (0.667714)
|
|
Other time (%) = 0.0161197 (9.07615)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2227 0 -2213.3373 -2213.3373 -3383.3964 3383.3964
|
|
2228 3.431916e-16 -2213.3373 -2213.3373 -3383.3964 3383.3964
|
|
Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373494 -2213.3373494 -2213.3373494
|
|
Force two-norm initial, final = 0.00700012 0.00700012
|
|
Force max component initial, final = 0.000442433 0.000442433
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190616 (88.284)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.795053)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000235796 (10.9209)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2250 0 -2213.2572 -2213.2572 -3375.5826 3375.5826
|
|
2260 4.8449233e-10 -2213.2572 -2213.2572 -3375.5828 3375.5828
|
|
2270 5.3122703e-09 -2213.2572 -2213.2572 -3375.5845 3375.5845
|
|
2280 2.5941141e-08 -2213.2572 -2213.2572 -3375.5916 3375.5916
|
|
2290 1.3949922e-07 -2213.2572 -2213.2572 -3375.631 3375.631
|
|
2300 5.4962428e-07 -2213.2575 -2213.2575 -3375.7742 3375.7742
|
|
2310 2.6322916e-06 -2213.2588 -2213.2588 -3376.4904 3376.4904
|
|
2320 9.7636218e-06 -2213.263 -2213.263 -3378.843 3378.843
|
|
2330 3.9612448e-05 -2213.2795 -2213.2795 -3386.9494 3386.9494
|
|
2340 4.8440939e-05 -2213.2982 -2213.2982 -3386.5143 3386.5143
|
|
2350 6.344483e-05 -2213.3261 -2213.3261 -3382.6591 3382.6591
|
|
2360 1.4017164e-06 -2213.3362 -2213.3362 -3385.3554 3385.3554
|
|
2370 3.7843559e-07 -2213.3367 -2213.3367 -3382.4013 3382.4013
|
|
2380 5.7258242e-07 -2213.3371 -2213.3371 -3383.1216 3383.1216
|
|
2390 5.277182e-08 -2213.3372 -2213.3372 -3384.3511 3384.3511
|
|
2400 1.4337797e-07 -2213.3373 -2213.3373 -3384.3743 3384.3743
|
|
2410 4.1351677e-08 -2213.3373 -2213.3373 -3382.5717 3382.5717
|
|
2420 8.5422684e-08 -2213.3373 -2213.3373 -3383.6531 3383.6531
|
|
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 =
|
|
-2213.25716335 -2213.33732655 -2213.33733571
|
|
Force two-norm initial, final = 0.748959 0.00987455
|
|
Force max component initial, final = 0.0606848 0.00111504
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.153118 (89.5807)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143552 (0.839843)
|
|
Outpt time (%) = 0.00106287 (0.621827)
|
|
Other time (%) = 0.015311 (8.95762)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2420 0 -2213.3373 -2213.3373 -3383.6531 3383.6531
|
|
2421 6.8290527e-16 -2213.3373 -2213.3373 -3383.6531 3383.6531
|
|
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 =
|
|
-2213.33733571 -2213.33733571 -2213.33733571
|
|
Force two-norm initial, final = 0.00987455 0.00987455
|
|
Force max component initial, final = 0.00111504 0.00111504
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190997 (88.3047)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.705467)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000237703 (10.9899)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2450 0 -2213.3278 -2213.3278 -3384.4225 3384.4225
|
|
2460 4.2863897e-11 -2213.3278 -2213.3278 -3384.4225 3384.4225
|
|
2470 4.6998571e-10 -2213.3278 -2213.3278 -3384.4224 3384.4224
|
|
2480 2.2950669e-09 -2213.3278 -2213.3278 -3384.4224 3384.4224
|
|
2490 1.2341748e-08 -2213.3278 -2213.3278 -3384.4224 3384.4224
|
|
2500 4.8632291e-08 -2213.3278 -2213.3278 -3384.4221 3384.4221
|
|
2510 2.329476e-07 -2213.328 -2213.328 -3384.4204 3384.4204
|
|
2520 8.6881864e-07 -2213.3283 -2213.3283 -3384.4132 3384.4132
|
|
2530 3.6881124e-06 -2213.3298 -2213.3298 -3384.3595 3384.3595
|
|
2540 5.7627872e-06 -2213.3321 -2213.3321 -3384.2982 3384.2982
|
|
2550 7.403341e-06 -2213.3357 -2213.3357 -3383.1036 3383.1036
|
|
2560 2.2965045e-07 -2213.337 -2213.337 -3383.564 3383.564
|
|
2570 7.7478715e-08 -2213.3372 -2213.3372 -3383.3603 3383.3603
|
|
2580 6.7369486e-09 -2213.3372 -2213.3372 -3383.3773 3383.3773
|
|
2590 8.4148346e-08 -2213.3373 -2213.3373 -3383.3081 3383.3081
|
|
2600 1.3490159e-07 -2213.3374 -2213.3374 -3383.3498 3383.3498
|
|
2610 6.5002916e-09 -2213.3374 -2213.3374 -3383.3844 3383.3844
|
|
2620 2.14697e-09 -2213.3374 -2213.3374 -3383.3776 3383.3776
|
|
2627 5.9437554e-09 -2213.3374 -2213.3374 -3383.3863 3383.3863
|
|
Loop time of 0.177713 on 1 procs for 177 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.327815 -2213.33738222 -2213.33738274
|
|
Force two-norm initial, final = 0.222772 0.00285014
|
|
Force max component initial, final = 0.0222752 0.000188521
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.159945 (90.0016)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140929 (0.793016)
|
|
Outpt time (%) = 0.00112271 (0.631757)
|
|
Other time (%) = 0.0152364 (8.57359)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2627 0 -2213.3374 -2213.3374 -3383.3863 3383.3863
|
|
2628 5.689301e-17 -2213.3374 -2213.3374 -3383.3863 3383.3863
|
|
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 =
|
|
-2213.33738274 -2213.33738274 -2213.33738274
|
|
Force two-norm initial, final = 0.00285014 0.00285014
|
|
Force max component initial, final = 0.000188521 0.000188521
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191212 (88.4819)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.794351)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000231743 (10.7237)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
1950 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
1960 9.6005278e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
1970 1.0526577e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
|
|
1980 5.1403581e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
|
|
1990 2.7640841e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
|
|
2000 1.0889613e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
|
|
2010 5.2120037e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199
|
|
2020 1.9445434e-06 -2213.3089 -2213.3089 -3386.112 3386.112
|
|
2030 8.7364936e-06 -2213.3123 -2213.3123 -3385.5994 3385.5994
|
|
2040 1.8850127e-05 -2213.3201 -2213.3201 -3385.1573 3385.1573
|
|
2050 2.3891927e-05 -2213.3315 -2213.3315 -3383.613 3383.613
|
|
2060 7.8691973e-07 -2213.3368 -2213.3368 -3383.3122 3383.3122
|
|
2070 1.3735612e-07 -2213.3371 -2213.3371 -3383.5316 3383.5316
|
|
2080 4.4003067e-07 -2213.3373 -2213.3373 -3383.4249 3383.4249
|
|
2090 1.606976e-08 -2213.3374 -2213.3374 -3383.3855 3383.3855
|
|
2100 2.8631351e-08 -2213.3374 -2213.3374 -3383.375 3383.375
|
|
2110 4.9455598e-09 -2213.3374 -2213.3374 -3383.4204 3383.4204
|
|
2120 1.8255471e-08 -2213.3374 -2213.3374 -3383.378 3383.378
|
|
2125 4.0832807e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
Loop time of 0.175845 on 1 procs for 175 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30773729 -2213.33738167 -2213.33738232
|
|
Force two-norm initial, final = 0.333398 0.00513243
|
|
Force max component initial, final = 0.0311417 0.000345599
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.156633 (89.0742)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162125 (0.921974)
|
|
Outpt time (%) = 0.00114179 (0.649314)
|
|
Other time (%) = 0.0164495 (9.35451)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2125 0 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
2126 1.8449003e-16 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
Loop time of 0.00217509 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738232 -2213.33738232 -2213.33738232
|
|
Force two-norm initial, final = 0.00513243 0.00513243
|
|
Force max component initial, final = 0.000345599 0.000345599
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188804 (86.8026)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.54972e-05 (0.712485)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000271559 (12.4849)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2050 0 -2213.279 -2213.279 -3383.9095 3383.9095
|
|
2060 2.7846745e-10 -2213.279 -2213.279 -3383.9096 3383.9096
|
|
2070 3.0531216e-09 -2213.279 -2213.279 -3383.9106 3383.9106
|
|
2080 1.4905089e-08 -2213.279 -2213.279 -3383.9151 3383.9151
|
|
2090 8.0041626e-08 -2213.279 -2213.279 -3383.9397 3383.9397
|
|
2100 3.1359058e-07 -2213.2792 -2213.2792 -3384.0291 3384.0291
|
|
2110 1.4634588e-06 -2213.2799 -2213.2799 -3384.4729 3384.4729
|
|
2120 4.9142289e-06 -2213.282 -2213.282 -3385.8876 3385.8876
|
|
2130 1.4128599e-05 -2213.2877 -2213.2877 -3390.0451 3390.0451
|
|
2140 2.9224409e-05 -2213.2995 -2213.2995 -3387.4629 3387.4629
|
|
2150 5.6498385e-05 -2213.3266 -2213.3266 -3384.1584 3384.1584
|
|
2160 4.0749685e-06 -2213.336 -2213.336 -3385.0199 3385.0199
|
|
2170 8.2333881e-07 -2213.3364 -2213.3364 -3382.892 3382.892
|
|
2180 1.0497419e-06 -2213.3368 -2213.3368 -3383.4746 3383.4746
|
|
2190 2.76085e-07 -2213.3371 -2213.3371 -3384.5949 3384.5949
|
|
2200 6.106254e-08 -2213.3372 -2213.3372 -3383.104 3383.104
|
|
2210 1.5256666e-07 -2213.3373 -2213.3373 -3383.2975 3383.2975
|
|
2220 2.6704862e-08 -2213.3373 -2213.3373 -3383.6073 3383.6073
|
|
2230 6.8526677e-08 -2213.3373 -2213.3373 -3383.5852 3383.5852
|
|
2236 2.1545678e-08 -2213.3373 -2213.3373 -3383.3888 3383.3888
|
|
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 =
|
|
-2213.2789707 -2213.33734712 -2213.33734808
|
|
Force two-norm initial, final = 0.56781 0.00735174
|
|
Force max component initial, final = 0.0625 0.000470746
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 186 186
|
|
|
|
Pair time (%) = 0.171801 (90.144)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0016675 (0.874938)
|
|
Outpt time (%) = 0.00120163 (0.630496)
|
|
Other time (%) = 0.0159149 (8.35057)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2236 0 -2213.3373 -2213.3373 -3383.3888 3383.3888
|
|
2237 3.7853564e-16 -2213.3373 -2213.3373 -3383.3888 3383.3888
|
|
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 =
|
|
-2213.33734808 -2213.33734808 -2213.33734808
|
|
Force two-norm initial, final = 0.00735174 0.00735174
|
|
Force max component initial, final = 0.000470746 0.000470746
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019989 (90.0731)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.719811)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000204325 (9.20713)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2150 0 -2213.2611 -2213.2611 -3398.2674 3398.2674
|
|
2160 4.7985913e-10 -2213.2611 -2213.2611 -3398.2673 3398.2673
|
|
2170 5.261146e-09 -2213.2611 -2213.2611 -3398.266 3398.266
|
|
2180 2.5683615e-08 -2213.2611 -2213.2611 -3398.2604 3398.2604
|
|
2190 1.3789868e-07 -2213.2612 -2213.2612 -3398.2297 3398.2297
|
|
2200 5.398879e-07 -2213.2614 -2213.2614 -3398.1179 3398.1179
|
|
2210 2.5107264e-06 -2213.2626 -2213.2626 -3397.5511 3397.5511
|
|
2220 8.2992308e-06 -2213.2662 -2213.2662 -3395.6017 3395.6017
|
|
2230 2.0633248e-05 -2213.2745 -2213.2745 -3388.0163 3388.0163
|
|
2240 3.3601887e-05 -2213.2879 -2213.2879 -3389.4631 3389.4631
|
|
2250 7.0060093e-05 -2213.3216 -2213.3216 -3384.6395 3384.6395
|
|
2260 7.9442438e-06 -2213.3343 -2213.3343 -3374.7414 3374.7414
|
|
2270 7.2349333e-07 -2213.3363 -2213.3363 -3383.5294 3383.5294
|
|
2280 1.1398035e-06 -2213.3367 -2213.3367 -3384.2951 3384.2951
|
|
2290 3.2511029e-07 -2213.3372 -2213.3372 -3382.3635 3382.3635
|
|
2300 4.6408892e-08 -2213.3372 -2213.3372 -3383.6608 3383.6608
|
|
2310 1.4104966e-07 -2213.3373 -2213.3373 -3383.9878 3383.9878
|
|
2320 2.4891615e-08 -2213.3373 -2213.3373 -3383.1277 3383.1277
|
|
2330 6.260943e-09 -2213.3373 -2213.3373 -3383.5759 3383.5759
|
|
2333 9.4099887e-09 -2213.3373 -2213.3373 -3383.403 3383.403
|
|
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 =
|
|
-2213.26108707 -2213.33733837 -2213.33733897
|
|
Force two-norm initial, final = 0.745371 0.00781094
|
|
Force max component initial, final = 0.0730043 0.000540572
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 183 183
|
|
|
|
Pair time (%) = 0.1679 (90.4567)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00154209 (0.830809)
|
|
Outpt time (%) = 0.00126696 (0.682579)
|
|
Other time (%) = 0.0149045 (8.02987)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2333 0 -2213.3373 -2213.3373 -3383.403 3383.403
|
|
2334 4.2729997e-16 -2213.3373 -2213.3373 -3383.403 3383.403
|
|
Loop time of 0.00216818 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733897 -2213.33733897 -2213.33733897
|
|
Force two-norm initial, final = 0.00781094 0.00781094
|
|
Force max component initial, final = 0.000540572 0.000540572
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190496 (87.8601)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.73675)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00024724 (11.4031)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2250 0 -2213.3202 -2213.3202 -3392.9843 3392.9843
|
|
2260 7.5019294e-11 -2213.3202 -2213.3202 -3392.9842 3392.9842
|
|
2270 8.2254855e-10 -2213.3202 -2213.3202 -3392.9829 3392.9829
|
|
2280 4.0165229e-09 -2213.3202 -2213.3202 -3392.9771 3392.9771
|
|
2290 2.1593311e-08 -2213.3202 -2213.3202 -3392.9454 3392.9454
|
|
2300 8.4999882e-08 -2213.3202 -2213.3202 -3392.8299 3392.8299
|
|
2310 4.0526557e-07 -2213.3204 -2213.3204 -3392.2509 3392.2509
|
|
2320 1.4896325e-06 -2213.321 -2213.321 -3390.3311 3390.3311
|
|
2330 6.3507607e-06 -2213.3235 -2213.3235 -3383.617 3383.617
|
|
2340 1.1918931e-05 -2213.3285 -2213.3285 -3385.1363 3385.1363
|
|
2350 1.4402295e-05 -2213.3355 -2213.3355 -3383.4328 3383.4328
|
|
2360 6.6854132e-07 -2213.3363 -2213.3363 -3378.8113 3378.8113
|
|
2370 2.2765377e-07 -2213.3366 -2213.3366 -3383.4181 3383.4181
|
|
2380 8.759794e-07 -2213.337 -2213.337 -3384.07 3384.07
|
|
2390 3.9799916e-08 -2213.3373 -2213.3373 -3382.7384 3382.7384
|
|
2400 9.5798875e-09 -2213.3374 -2213.3374 -3383.5819 3383.5819
|
|
2410 4.1403497e-08 -2213.3374 -2213.3374 -3383.7938 3383.7938
|
|
2420 3.5463257e-09 -2213.3374 -2213.3374 -3383.1829 3383.1829
|
|
2421 4.3850101e-09 -2213.3374 -2213.3374 -3383.3282 3383.3282
|
|
Loop time of 0.170143 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32015715 -2213.33738337 -2213.33738379
|
|
Force two-norm initial, final = 0.294714 0.00452903
|
|
Force max component initial, final = 0.0683941 0.00121877
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.150608 (88.5186)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136685 (0.803355)
|
|
Outpt time (%) = 0.00113153 (0.665049)
|
|
Other time (%) = 0.0170364 (10.013)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2421 0 -2213.3374 -2213.3374 -3383.3282 3383.3282
|
|
2422 1.436605e-16 -2213.3374 -2213.3374 -3383.3282 3383.3282
|
|
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 =
|
|
-2213.33738379 -2213.33738379 -2213.33738379
|
|
Force two-norm initial, final = 0.00452903 0.00452903
|
|
Force max component initial, final = 0.00121877 0.00121877
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184989 (86.7606)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.749189)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000266314 (12.4902)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2350 0 -2213.2843 -2213.2843 -3394.0284 3394.0284
|
|
2360 2.2311245e-10 -2213.2843 -2213.2843 -3394.0283 3394.0283
|
|
2370 2.4462886e-09 -2213.2843 -2213.2843 -3394.0273 3394.0273
|
|
2380 1.194458e-08 -2213.2843 -2213.2843 -3394.0231 3394.0231
|
|
2390 6.4197323e-08 -2213.2844 -2213.2844 -3393.9995 3393.9995
|
|
2400 2.523926e-07 -2213.2845 -2213.2845 -3393.914 3393.914
|
|
2410 1.196772e-06 -2213.2851 -2213.2851 -3393.4824 3393.4824
|
|
2420 4.2889245e-06 -2213.2869 -2213.2869 -3392.0216 3392.0216
|
|
2430 1.5964059e-05 -2213.2933 -2213.2933 -3386.3863 3386.3863
|
|
2440 2.8858869e-05 -2213.305 -2213.305 -3386.1329 3386.1329
|
|
2450 4.7229145e-05 -2213.327 -2213.327 -3382.3121 3382.3121
|
|
2460 1.2378775e-06 -2213.336 -2213.336 -3379.1759 3379.1759
|
|
2470 2.9889387e-07 -2213.3367 -2213.3367 -3383.3725 3383.3725
|
|
2480 8.5955445e-07 -2213.3371 -2213.3371 -3383.6767 3383.6767
|
|
2490 4.7569238e-09 -2213.3373 -2213.3373 -3384.1802 3384.1802
|
|
2500 1.2051995e-08 -2213.3374 -2213.3374 -3383.2438 3383.2438
|
|
2510 3.1320506e-08 -2213.3374 -2213.3374 -3383.1235 3383.1235
|
|
2520 3.101594e-10 -2213.3374 -2213.3374 -3383.4805 3383.4805
|
|
2526 2.1687063e-09 -2213.3374 -2213.3374 -3383.4174 3383.4174
|
|
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 =
|
|
-2213.28432503 -2213.33737947 -2213.33737967
|
|
Force two-norm initial, final = 0.50825 0.00407659
|
|
Force max component initial, final = 0.0632063 0.000344708
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 176 176
|
|
|
|
Pair time (%) = 0.158315 (89.3682)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141191 (0.797021)
|
|
Outpt time (%) = 0.00115061 (0.649514)
|
|
Other time (%) = 0.0162716 (9.18525)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2526 0 -2213.3374 -2213.3374 -3383.4174 3383.4174
|
|
2530 1.8622614e-15 -2213.3374 -2213.3374 -3383.4174 3383.4174
|
|
2540 4.0177888e-14 -2213.3374 -2213.3374 -3383.4174 3383.4174
|
|
2550 3.1426513e-13 -2213.3374 -2213.3374 -3383.4173 3383.4173
|
|
2560 1.472613e-12 -2213.3374 -2213.3374 -3383.4173 3383.4173
|
|
2570 7.3857946e-12 -2213.3374 -2213.3374 -3383.4172 3383.4172
|
|
2580 2.9626513e-11 -2213.3374 -2213.3374 -3383.4167 3383.4167
|
|
2590 1.3703204e-10 -2213.3374 -2213.3374 -3383.4146 3383.4146
|
|
Loop time of 0.064496 on 1 procs for 64 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737967 -2213.33737974 -2213.33737975
|
|
Force two-norm initial, final = 0.00407659 0.00403716
|
|
Force max component initial, final = 0.000344708 0.000336869
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 64 64
|
|
|
|
Pair time (%) = 0.0568862 (88.2011)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000531912 (0.82472)
|
|
Outpt time (%) = 0.000393867 (0.610685)
|
|
Other time (%) = 0.00668406 (10.3635)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2100 0 -2210.7729 -2210.7729 -2967.8793 2967.8793
|
|
2110 4.1246415e-10 -2210.7729 -2210.7729 -2967.879 2967.879
|
|
2120 4.5225607e-09 -2210.7729 -2210.7729 -2967.8763 2967.8763
|
|
2130 2.2088106e-08 -2210.7729 -2210.7729 -2967.8643 2967.8643
|
|
2140 1.1883177e-07 -2210.773 -2210.773 -2967.7987 2967.7987
|
|
2150 4.698326e-07 -2210.7732 -2210.7732 -2967.5592 2967.5592
|
|
2160 2.2700454e-06 -2210.7743 -2210.7743 -2966.3447 2966.3447
|
|
2170 8.9300962e-06 -2210.7777 -2210.7777 -2962.1294 2962.1294
|
|
2180 2.4920096e-05 -2210.7869 -2210.7869 -2947.0925 2947.0925
|
|
2190 1.262883e-07 -2210.7923 -2210.7923 -2947.6718 2947.6718
|
|
2200 3.6077565e-06 -2210.7941 -2210.7941 -2947.8637 2947.8637
|
|
2210 1.239225e-05 -2210.7997 -2210.7997 -2944.7107 2944.7107
|
|
2220 6.0604768e-07 -2210.8059 -2210.8059 -2939.1749 2939.1749
|
|
2230 6.4295145e-06 -2210.8091 -2210.8091 -2936.6174 2936.6174
|
|
2240 7.4418738e-08 -2210.8164 -2210.8164 -2927.8213 2927.8213
|
|
2250 1.9477739e-07 -2210.8167 -2210.8167 -2927.3382 2927.3382
|
|
2260 1.2755962e-08 -2210.8173 -2210.8173 -2926.5328 2926.5328
|
|
2270 5.4045486e-07 -2210.8177 -2210.8177 -2926.0356 2926.0356
|
|
2280 2.9465389e-08 -2210.8186 -2210.8186 -2924.4239 2924.4239
|
|
2290 7.1059813e-08 -2210.8187 -2210.8187 -2924.2802 2924.2802
|
|
2300 3.6569336e-09 -2210.8189 -2210.8189 -2923.8212 2923.8212
|
|
Loop time of 0.202761 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2210.7729333 -2210.81885658 -2210.81885774
|
|
Force two-norm initial, final = 0.691047 0.0260478
|
|
Force max component initial, final = 0.105579 0.00180945
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.186224 (91.8442)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00163412 (0.805934)
|
|
Outpt time (%) = 0.00133944 (0.660598)
|
|
Other time (%) = 0.0135632 (6.68923)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2210.8189 -2210.8189 -2923.8212 2923.8212
|
|
2310 5.8602133e-13 -2210.8189 -2210.8189 -2923.8212 2923.8212
|
|
2320 6.4258883e-12 -2210.8189 -2210.8189 -2923.8212 2923.8212
|
|
2330 3.1390421e-11 -2210.8189 -2210.8189 -2923.8211 2923.8211
|
|
2340 1.6907981e-10 -2210.8189 -2210.8189 -2923.8209 2923.8209
|
|
2350 6.7127571e-10 -2210.8189 -2210.8189 -2923.8202 2923.8202
|
|
2360 3.3186455e-09 -2210.8189 -2210.8189 -2923.8163 2923.8163
|
|
2370 1.4301135e-08 -2210.8189 -2210.8189 -2923.802 2923.802
|
|
2380 8.1184054e-08 -2210.8189 -2210.8189 -2923.7212 2923.7212
|
|
2390 2.0875285e-07 -2210.819 -2210.819 -2923.4777 2923.4777
|
|
2400 5.8802415e-07 -2210.8193 -2210.8193 -2922.4958 2922.4958
|
|
2410 1.8769502e-10 -2210.8194 -2210.8194 -2921.9696 2921.9696
|
|
2415 2.4146446e-09 -2210.8194 -2210.8194 -2921.9615 2921.9615
|
|
Loop time of 0.117565 on 1 procs for 115 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2210.81885774 -2210.81938017 -2210.81938057
|
|
Force two-norm initial, final = 0.0260478 0.00887173
|
|
Force max component initial, final = 0.00180945 0.000613346
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 115 115
|
|
|
|
Pair time (%) = 0.108153 (91.994)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000929832 (0.79091)
|
|
Outpt time (%) = 0.000740051 (0.629483)
|
|
Other time (%) = 0.0077424 (6.58564)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14228 ave 14228 max 14228 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14228
|
|
Ave neighs/atom = 27.8434
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2957 -2213.2957 -3384.9846 3384.9846
|
|
2260 1.3985674e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847
|
|
2270 1.5334501e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849
|
|
2280 7.4876536e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858
|
|
2290 4.02489e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911
|
|
2300 1.5833913e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103
|
|
2310 7.5293729e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048
|
|
2320 2.7365972e-06 -2213.2973 -2213.2973 -3385.3952 3385.3952
|
|
2330 1.1244909e-05 -2213.3018 -2213.3018 -3386.0244 3386.0244
|
|
2340 2.5840358e-05 -2213.3122 -2213.3122 -3384.1289 3384.1289
|
|
2350 4.1152973e-05 -2213.3323 -2213.3323 -3384.0168 3384.0168
|
|
2360 1.4553291e-06 -2213.3351 -2213.3351 -3384.719 3384.719
|
|
2370 5.4767725e-07 -2213.3354 -2213.3354 -3384.0382 3384.0382
|
|
2380 1.6854941e-06 -2213.3362 -2213.3362 -3384.0122 3384.0122
|
|
2390 1.5598347e-07 -2213.3369 -2213.3369 -3383.4317 3383.4317
|
|
2400 4.0305476e-08 -2213.3369 -2213.3369 -3383.4469 3383.4469
|
|
2410 3.4028301e-07 -2213.3371 -2213.3371 -3383.5493 3383.5493
|
|
2420 4.4445479e-07 -2213.3374 -2213.3374 -3383.1509 3383.1509
|
|
2430 3.9187387e-09 -2213.3374 -2213.3374 -3383.4685 3383.4685
|
|
2431 4.8187594e-09 -2213.3374 -2213.3374 -3383.4184 3383.4184
|
|
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 =
|
|
-2213.2957145 -2213.3373868 -2213.3373872
|
|
Force two-norm initial, final = 0.402399 0.00318128
|
|
Force max component initial, final = 0.0392624 0.000297337
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.162217 (88.7569)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162959 (0.891627)
|
|
Outpt time (%) = 0.00125885 (0.688777)
|
|
Other time (%) = 0.0176601 (9.66271)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2431 0 -2213.3374 -2213.3374 -3383.4184 3383.4184
|
|
2432 7.0880876e-17 -2213.3374 -2213.3374 -3383.4184 3383.4184
|
|
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 =
|
|
-2213.3373872 -2213.3373872 -2213.3373872
|
|
Force two-norm initial, final = 0.00318128 0.00318128
|
|
Force max component initial, final = 0.000297337 0.000297337
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193501 (88.8062)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.831601)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000225782 (10.3622)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2400 0 -2210.788 -2210.788 -2941.47 2941.47
|
|
2410 2.717718e-10 -2210.788 -2210.788 -2941.47 2941.47
|
|
2420 2.9799393e-09 -2210.788 -2210.788 -2941.4692 2941.4692
|
|
2430 1.455482e-08 -2210.788 -2210.788 -2941.4659 2941.4659
|
|
2440 7.8326e-08 -2210.7881 -2210.7881 -2941.4479 2941.4479
|
|
2450 3.100633e-07 -2210.7882 -2210.7882 -2941.3819 2941.3819
|
|
2460 1.5065646e-06 -2210.7889 -2210.7889 -2941.0444 2941.0444
|
|
2470 6.0840077e-06 -2210.7912 -2210.7912 -2939.8331 2939.8331
|
|
2480 2.0190612e-05 -2210.7986 -2210.7986 -2934.8229 2934.8229
|
|
2490 8.4271542e-08 -2210.8052 -2210.8052 -2934.681 2934.681
|
|
2500 2.4753356e-06 -2210.8064 -2210.8064 -2935.7736 2935.7736
|
|
2510 8.9188865e-06 -2210.8105 -2210.8105 -2934.8988 2934.8988
|
|
2520 3.2188083e-07 -2210.8138 -2210.8138 -2931.5796 2931.5796
|
|
2530 2.865221e-06 -2210.8152 -2210.8152 -2930.5088 2930.5088
|
|
2540 6.5344003e-08 -2210.8181 -2210.8181 -2926.2236 2926.2236
|
|
2550 8.6690346e-08 -2210.8182 -2210.8182 -2925.2698 2925.2698
|
|
2560 6.9449439e-07 -2210.8187 -2210.8187 -2924.4086 2924.4086
|
|
2570 2.8724959e-10 -2210.8189 -2210.8189 -2923.9471 2923.9471
|
|
2580 5.5647633e-08 -2210.819 -2210.819 -2923.8536 2923.8536
|
|
2590 2.3757789e-07 -2210.8191 -2210.8191 -2923.4132 2923.4132
|
|
2600 4.6174826e-09 -2210.8193 -2210.8193 -2922.481 2922.481
|
|
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 =
|
|
-2210.78801151 -2210.81930562 -2210.81930692
|
|
Force two-norm initial, final = 0.56094 0.0127789
|
|
Force max component initial, final = 0.150366 0.000849706
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.182968 (91.9993)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159454 (0.801761)
|
|
Outpt time (%) = 0.00133061 (0.669053)
|
|
Other time (%) = 0.0129867 (6.52989)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2210.8193 -2210.8193 -2922.481 2922.481
|
|
2610 1.4104605e-13 -2210.8193 -2210.8193 -2922.481 2922.481
|
|
2620 1.5465914e-12 -2210.8193 -2210.8193 -2922.481 2922.481
|
|
2630 7.5544895e-12 -2210.8193 -2210.8193 -2922.481 2922.481
|
|
2640 4.0677571e-11 -2210.8193 -2210.8193 -2922.4809 2922.4809
|
|
2650 1.6121201e-10 -2210.8193 -2210.8193 -2922.4805 2922.4805
|
|
2660 7.913495e-10 -2210.8193 -2210.8193 -2922.4788 2922.4788
|
|
2670 3.2526764e-09 -2210.8193 -2210.8193 -2922.4725 2922.4725
|
|
2680 1.6588649e-08 -2210.8193 -2210.8193 -2922.4389 2922.4389
|
|
2690 5.0737643e-08 -2210.8193 -2210.8193 -2922.3285 2922.3285
|
|
2700 1.5431378e-07 -2210.8194 -2210.8194 -2921.8145 2921.8145
|
|
2705 1.3283532e-07 -2210.8194 -2210.8194 -2921.3323 2921.3323
|
|
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 =
|
|
-2210.81930692 -2210.8194398 -2210.81944388
|
|
Force two-norm initial, final = 0.0127789 0.00258959
|
|
Force max component initial, final = 0.000849706 0.000179098
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 105 105
|
|
|
|
Pair time (%) = 0.0983393 (91.9661)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000846148 (0.79131)
|
|
Outpt time (%) = 0.000670195 (0.62676)
|
|
Other time (%) = 0.00707436 (6.61587)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14228 ave 14228 max 14228 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14228
|
|
Ave neighs/atom = 27.8434
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2565 -2213.2565 -3376.0644 3376.0644
|
|
2560 4.7353658e-10 -2213.2565 -2213.2565 -3376.0646 3376.0646
|
|
2570 5.1918294e-09 -2213.2565 -2213.2565 -3376.0671 3376.0671
|
|
2580 2.5345296e-08 -2213.2565 -2213.2565 -3376.0777 3376.0777
|
|
2590 1.3608437e-07 -2213.2566 -2213.2566 -3376.1356 3376.1356
|
|
2600 5.3281307e-07 -2213.2568 -2213.2568 -3376.3462 3376.3462
|
|
2610 2.4786184e-06 -2213.258 -2213.258 -3377.3963 3377.3963
|
|
2620 8.205089e-06 -2213.2616 -2213.2616 -3380.8079 3380.8079
|
|
2630 2.0903361e-05 -2213.27 -2213.27 -3391.8895 3391.8895
|
|
2640 3.5733333e-05 -2213.284 -2213.284 -3388.8351 3388.8351
|
|
2650 7.3789858e-05 -2213.3202 -2213.3202 -3388.7434 3388.7434
|
|
2660 5.9960772e-06 -2213.3324 -2213.3324 -3392.9043 3392.9043
|
|
2670 2.6098042e-06 -2213.3367 -2213.3367 -3382.4314 3382.4314
|
|
2680 2.0817625e-07 -2213.3368 -2213.3368 -3384.1442 3384.1442
|
|
2690 4.5811276e-07 -2213.337 -2213.337 -3382.7857 3382.7857
|
|
2700 9.3155363e-09 -2213.3372 -2213.3372 -3382.9373 3382.9373
|
|
2710 6.4521508e-09 -2213.3373 -2213.3373 -3383.4922 3383.4922
|
|
2720 2.0009404e-08 -2213.3373 -2213.3373 -3383.3668 3383.3668
|
|
2730 8.5425347e-08 -2213.3374 -2213.3374 -3383.4398 3383.4398
|
|
Loop time of 0.180418 on 1 procs for 180 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25650649 -2213.3373643 -2213.33737054
|
|
Force two-norm initial, final = 0.740445 0.00745891
|
|
Force max component initial, final = 0.0685478 0.000883885
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 180 180
|
|
|
|
Pair time (%) = 0.161377 (89.4464)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0014379 (0.796984)
|
|
Outpt time (%) = 0.00112987 (0.626249)
|
|
Other time (%) = 0.0164728 (9.13036)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2730 0 -2213.3374 -2213.3374 -3383.4398 3383.4398
|
|
2731 3.8965179e-16 -2213.3374 -2213.3374 -3383.4398 3383.4398
|
|
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 =
|
|
-2213.33737054 -2213.33737054 -2213.33737054
|
|
Force two-norm initial, final = 0.00745891 0.00745891
|
|
Force max component initial, final = 0.000883885 0.000883885
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018487 (86.6272)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.793207)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000268459 (12.5796)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2700 0 -2210.7875 -2210.7875 -2921.2253 2921.2253
|
|
2710 4.3849904e-10 -2210.7875 -2210.7875 -2921.2254 2921.2254
|
|
2720 4.8080804e-09 -2210.7875 -2210.7875 -2921.2261 2921.2261
|
|
2730 2.3484002e-08 -2210.7875 -2210.7875 -2921.2291 2921.2291
|
|
2740 1.2637858e-07 -2210.7875 -2210.7875 -2921.2454 2921.2454
|
|
2750 5.0030956e-07 -2210.7878 -2210.7878 -2921.3051 2921.3051
|
|
2760 2.4309811e-06 -2210.7889 -2210.7889 -2921.6058 2921.6058
|
|
2770 9.8029412e-06 -2210.7927 -2210.7927 -2922.6363 2922.6363
|
|
2780 2.9727756e-05 -2210.8036 -2210.8036 -2926.3268 2926.3268
|
|
2790 7.7909667e-08 -2210.8078 -2210.8078 -2927.8729 2927.8729
|
|
2800 2.2359717e-06 -2210.8089 -2210.8089 -2927.4122 2927.4122
|
|
2810 6.1963956e-06 -2210.8118 -2210.8118 -2926.7828 2926.7828
|
|
2820 2.4428475e-07 -2210.8147 -2210.8147 -2926.9446 2926.9446
|
|
2830 2.5773621e-06 -2210.8159 -2210.8159 -2925.837 2925.837
|
|
2840 3.3120249e-08 -2210.8184 -2210.8184 -2923.7207 2923.7207
|
|
2850 6.6456992e-08 -2210.8185 -2210.8185 -2923.6978 2923.6978
|
|
2860 4.3130811e-09 -2210.8187 -2210.8187 -2923.3292 2923.3292
|
|
2870 1.8148807e-07 -2210.8189 -2210.8189 -2923.1346 2923.1346
|
|
2880 9.8118539e-09 -2210.8192 -2210.8192 -2922.422 2922.422
|
|
2890 2.3962018e-08 -2210.8192 -2210.8192 -2922.368 2922.368
|
|
2900 1.0538236e-08 -2210.8192 -2210.8192 -2922.3417 2922.3417
|
|
Loop time of 0.198874 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2210.78746295 -2210.81919575 -2210.81919728
|
|
Force two-norm initial, final = 0.712523 0.0170138
|
|
Force max component initial, final = 0.0715418 0.00121796
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.182559 (91.7961)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161266 (0.810897)
|
|
Outpt time (%) = 0.00132155 (0.664518)
|
|
Other time (%) = 0.0133812 (6.7285)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14228 ave 14228 max 14228 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14228
|
|
Ave neighs/atom = 27.8434
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2210.8192 -2210.8192 -2922.3417 2922.3417
|
|
2910 2.5001933e-13 -2210.8192 -2210.8192 -2922.3417 2922.3417
|
|
2920 2.7414228e-12 -2210.8192 -2210.8192 -2922.3417 2922.3417
|
|
2930 1.3388206e-11 -2210.8192 -2210.8192 -2922.3417 2922.3417
|
|
2940 7.2031936e-11 -2210.8192 -2210.8192 -2922.3416 2922.3416
|
|
2950 2.8428363e-10 -2210.8192 -2210.8192 -2922.3413 2922.3413
|
|
2960 1.3740555e-09 -2210.8192 -2210.8192 -2922.3395 2922.3395
|
|
2970 5.2326376e-09 -2210.8192 -2210.8192 -2922.3332 2922.3332
|
|
2980 2.4461595e-08 -2210.8192 -2210.8192 -2922.3017 2922.3017
|
|
2990 8.6005219e-08 -2210.8192 -2210.8192 -2922.1935 2922.1935
|
|
3000 3.0664643e-07 -2210.8194 -2210.8194 -2921.698 2921.698
|
|
3003 3.7174658e-07 -2210.8194 -2210.8194 -2921.4041 2921.4041
|
|
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 =
|
|
-2210.81919728 -2210.81941514 -2210.81942806
|
|
Force two-norm initial, final = 0.0170138 0.00497533
|
|
Force max component initial, final = 0.00121796 0.000351084
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 103 103
|
|
|
|
Pair time (%) = 0.0950263 (92.0351)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000826597 (0.800578)
|
|
Outpt time (%) = 0.000650883 (0.630395)
|
|
Other time (%) = 0.00674629 (6.53394)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14228 ave 14228 max 14228 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14228
|
|
Ave neighs/atom = 27.8434
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.2626 -2213.2626 -3389.6783 3389.6783
|
|
2860 2.3366668e-10 -2213.2626 -2213.2626 -3389.6783 3389.6783
|
|
2870 2.5620529e-09 -2213.2626 -2213.2626 -3389.6783 3389.6783
|
|
2880 1.2510919e-08 -2213.2626 -2213.2626 -3389.6781 3389.6781
|
|
2890 6.7270647e-08 -2213.2627 -2213.2627 -3389.6773 3389.6773
|
|
2900 2.6495468e-07 -2213.2628 -2213.2628 -3389.6744 3389.6744
|
|
2910 1.2667002e-06 -2213.2634 -2213.2634 -3389.6583 3389.6583
|
|
2920 4.6875287e-06 -2213.2654 -2213.2654 -3389.5875 3389.5875
|
|
2930 1.9552723e-05 -2213.2733 -2213.2733 -3389.0209 3389.0209
|
|
2940 3.6464704e-05 -2213.2879 -2213.2879 -3387.5863 3387.5863
|
|
2950 7.3647367e-05 -2213.323 -2213.323 -3384.6976 3384.6976
|
|
2960 7.900643e-07 -2213.3361 -2213.3361 -3383.7939 3383.7939
|
|
2970 2.8206522e-07 -2213.3366 -2213.3366 -3383.5591 3383.5591
|
|
2980 7.9844771e-07 -2213.337 -2213.337 -3383.5259 3383.5259
|
|
2990 4.8234216e-08 -2213.3373 -2213.3373 -3383.3264 3383.3264
|
|
3000 2.4854974e-08 -2213.3374 -2213.3374 -3383.3588 3383.3588
|
|
3010 3.5744823e-08 -2213.3374 -2213.3374 -3383.3867 3383.3867
|
|
3018 1.182628e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
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 =
|
|
-2213.26262303 -2213.33737828 -2213.33737942
|
|
Force two-norm initial, final = 0.520132 0.00492247
|
|
Force max component initial, final = 0.0761579 0.0003736
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 168 168
|
|
|
|
Pair time (%) = 0.149857 (89.6524)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137448 (0.822291)
|
|
Outpt time (%) = 0.00106096 (0.634726)
|
|
Other time (%) = 0.0148609 (8.89058)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
3018 0 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
3019 1.6970389e-16 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737942 -2213.33737942 -2213.33737942
|
|
Force two-norm initial, final = 0.00492247 0.00492247
|
|
Force max component initial, final = 0.0003736 0.0003736
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190592 (88.7335)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.699301)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000226974 (10.5672)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
3000 0 -2210.7635 -2210.7635 -2990.3416 2990.3416
|
|
3010 9.2425308e-10 -2210.7635 -2210.7635 -2990.3416 2990.3416
|
|
3020 1.013388e-08 -2210.7635 -2210.7635 -2990.3414 2990.3414
|
|
3030 4.9485413e-08 -2210.7635 -2210.7635 -2990.3405 2990.3405
|
|
3040 2.6601212e-07 -2210.7636 -2210.7636 -2990.3357 2990.3357
|
|
3050 1.0480283e-06 -2210.7641 -2210.7641 -2990.3175 2990.3175
|
|
3060 4.9843445e-06 -2210.7664 -2210.7664 -2990.2086 2990.2086
|
|
3070 1.8196433e-05 -2210.7736 -2210.7736 -2989.6083 2989.6083
|
|
3080 3.4803095e-05 -2210.787 -2210.787 -2983.8059 2983.8059
|
|
3090 1.3412422e-07 -2210.7915 -2210.7915 -2977.0237 2977.0237
|
|
3100 3.4970641e-06 -2210.7933 -2210.7933 -2976.2013 2976.2013
|
|
3110 1.2101084e-05 -2210.7986 -2210.7986 -2968.5601 2968.5601
|
|
3120 7.5960261e-07 -2210.805 -2210.805 -2956.7557 2956.7557
|
|
3130 6.9281411e-06 -2210.8084 -2210.8084 -2950.3744 2950.3744
|
|
3140 2.1488689e-07 -2210.8161 -2210.8161 -2932.0356 2932.0356
|
|
3150 2.2681179e-07 -2210.8165 -2210.8165 -2931.1534 2931.1534
|
|
3160 1.3924044e-08 -2210.8172 -2210.8172 -2929.7223 2929.7223
|
|
3170 5.7727535e-07 -2210.8176 -2210.8176 -2928.8451 2928.8451
|
|
3180 3.1480161e-08 -2210.8185 -2210.8185 -2926.1092 2926.1092
|
|
3190 7.5484366e-08 -2210.8186 -2210.8186 -2925.88 2925.88
|
|
3200 3.8950711e-09 -2210.8188 -2210.8188 -2925.1602 2925.1602
|
|
Loop time of 0.204669 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2210.76347178 -2210.81881501 -2210.81881625
|
|
Force two-norm initial, final = 1.03445 0.0268825
|
|
Force max component initial, final = 0.102997 0.00189104
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.18813 (91.919)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00166202 (0.812051)
|
|
Outpt time (%) = 0.00139952 (0.683795)
|
|
Other time (%) = 0.0134778 (6.58517)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14230 ave 14230 max 14230 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14230
|
|
Ave neighs/atom = 27.8474
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3200 0 -2210.8188 -2210.8188 -2925.1602 2925.1602
|
|
3210 6.2418299e-13 -2210.8188 -2210.8188 -2925.1602 2925.1602
|
|
3220 6.8443407e-12 -2210.8188 -2210.8188 -2925.1602 2925.1602
|
|
3230 3.3434531e-11 -2210.8188 -2210.8188 -2925.1601 2925.1601
|
|
3240 1.8008948e-10 -2210.8188 -2210.8188 -2925.1598 2925.1598
|
|
3250 7.149727e-10 -2210.8188 -2210.8188 -2925.1586 2925.1586
|
|
3260 3.5344124e-09 -2210.8188 -2210.8188 -2925.1525 2925.1525
|
|
3270 1.5223557e-08 -2210.8188 -2210.8188 -2925.1301 2925.1301
|
|
3280 8.6448584e-08 -2210.8189 -2210.8189 -2925.0031 2925.0031
|
|
3290 2.2273374e-07 -2210.819 -2210.819 -2924.6231 2924.6231
|
|
3300 6.281021e-07 -2210.8193 -2210.8193 -2923.116 2923.116
|
|
3310 2.0249275e-10 -2210.8194 -2210.8194 -2922.3256 2922.3256
|
|
3315 2.6067974e-09 -2210.8194 -2210.8194 -2922.3149 2922.3149
|
|
Loop time of 0.117971 on 1 procs for 115 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2210.81881625 -2210.81937404 -2210.81937447
|
|
Force two-norm initial, final = 0.0268825 0.00921546
|
|
Force max component initial, final = 0.00189104 0.000621013
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 115 115
|
|
|
|
Pair time (%) = 0.108736 (92.1717)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00102711 (0.870644)
|
|
Outpt time (%) = 0.000731945 (0.620445)
|
|
Other time (%) = 0.00747609 (6.33723)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14228 ave 14228 max 14228 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14228
|
|
Ave neighs/atom = 27.8434
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.3047 -2213.3047 -3388.4226 3388.4226
|
|
2460 7.7585564e-11 -2213.3047 -2213.3047 -3388.4226 3388.4226
|
|
2470 8.506936e-10 -2213.3047 -2213.3047 -3388.4223 3388.4223
|
|
2480 4.1541375e-09 -2213.3047 -2213.3047 -3388.4212 3388.4212
|
|
2490 2.2338011e-08 -2213.3047 -2213.3047 -3388.4152 3388.4152
|
|
2500 8.8011716e-08 -2213.3047 -2213.3047 -3388.3933 3388.3933
|
|
2510 4.213848e-07 -2213.3049 -2213.3049 -3388.2832 3388.2832
|
|
2520 1.5768872e-06 -2213.3056 -2213.3056 -3387.9123 3387.9123
|
|
2530 7.3455894e-06 -2213.3084 -2213.3084 -3386.5075 3386.5075
|
|
2540 1.6663334e-05 -2213.3153 -2213.3153 -3385.9638 3385.9638
|
|
2550 3.0708075e-05 -2213.3304 -2213.3304 -3384.1457 3384.1457
|
|
2560 2.3946628e-07 -2213.3371 -2213.3371 -3382.7852 3382.7852
|
|
2570 5.7379092e-08 -2213.3372 -2213.3372 -3383.4046 3383.4046
|
|
2580 1.7649567e-07 -2213.3373 -2213.3373 -3383.5059 3383.5059
|
|
2590 4.2238132e-09 -2213.3374 -2213.3374 -3383.5793 3383.5793
|
|
2600 4.5272412e-09 -2213.3374 -2213.3374 -3383.3548 3383.3548
|
|
2610 2.3127141e-08 -2213.3374 -2213.3374 -3383.3329 3383.3329
|
|
2620 1.9691208e-09 -2213.3374 -2213.3374 -3383.4164 3383.4164
|
|
Loop time of 0.17055 on 1 procs for 170 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3046868 -2213.33738096 -2213.33738123
|
|
Force two-norm initial, final = 0.299713 0.0041602
|
|
Force max component initial, final = 0.0331465 0.0003742
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.151762 (88.9837)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00138164 (0.810105)
|
|
Outpt time (%) = 0.00105715 (0.619846)
|
|
Other time (%) = 0.0163496 (9.58636)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2620 0 -2213.3374 -2213.3374 -3383.4164 3383.4164
|
|
2621 1.2121467e-16 -2213.3374 -2213.3374 -3383.4164 3383.4164
|
|
Loop time of 0.00216484 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738123 -2213.33738123 -2213.33738123
|
|
Force two-norm initial, final = 0.0041602 0.0041602
|
|
Force max component initial, final = 0.0003742 0.0003742
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191522 (88.4692)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.748899)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000233412 (10.7819)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2700 0 -2213.2289 -2213.2289 -3402.4916 3402.4916
|
|
2710 2.4265039e-10 -2213.2289 -2213.2289 -3402.4915 3402.4915
|
|
2720 2.6605696e-09 -2213.2289 -2213.2289 -3402.4902 3402.4902
|
|
2730 1.2992362e-08 -2213.2289 -2213.2289 -3402.4844 3402.4844
|
|
2740 6.9869065e-08 -2213.2289 -2213.2289 -3402.4528 3402.4528
|
|
2750 2.7535536e-07 -2213.2291 -2213.2291 -3402.3376 3402.3376
|
|
2760 1.3200975e-06 -2213.2297 -2213.2297 -3401.7582 3401.7582
|
|
2770 4.9527016e-06 -2213.2318 -2213.2318 -3399.8182 3399.8182
|
|
2780 2.2613276e-05 -2213.2409 -2213.2409 -3392.6408 3392.6408
|
|
2790 5.6803742e-05 -2213.2643 -2213.2643 -3391.6055 3391.6055
|
|
2800 0.00011279578 -2213.3168 -2213.3168 -3385.0447 3385.0447
|
|
2810 1.848032e-06 -2213.3351 -2213.3351 -3381.3633 3381.3633
|
|
2820 4.9280673e-07 -2213.3356 -2213.3356 -3383.7767 3383.7767
|
|
2830 1.5104501e-06 -2213.3364 -2213.3364 -3383.3308 3383.3308
|
|
2840 1.038024e-07 -2213.3371 -2213.3371 -3382.141 3382.141
|
|
2850 2.5554762e-08 -2213.3371 -2213.3371 -3383.7295 3383.7295
|
|
2860 1.6313319e-07 -2213.3372 -2213.3372 -3383.5007 3383.5007
|
|
2870 2.5474388e-07 -2213.3374 -2213.3374 -3383.9541 3383.9541
|
|
2874 1.3718448e-08 -2213.3374 -2213.3374 -3383.5084 3383.5084
|
|
Loop time of 0.172698 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.22889348 -2213.33735543 -2213.3373574
|
|
Force two-norm initial, final = 0.530036 0.0076394
|
|
Force max component initial, final = 0.0541313 0.000707933
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.154123 (89.2444)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135875 (0.786777)
|
|
Outpt time (%) = 0.00113487 (0.657143)
|
|
Other time (%) = 0.0160811 (9.31168)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2874 0 -2213.3374 -2213.3374 -3383.5084 3383.5084
|
|
2875 4.0873793e-16 -2213.3374 -2213.3374 -3383.5084 3383.5084
|
|
Loop time of 0.0021348 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373574 -2213.3373574 -2213.3373574
|
|
Force two-norm initial, final = 0.0076394 0.0076394
|
|
Force max component initial, final = 0.000707933 0.000707933
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184584 (86.4642)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.97887e-05 (0.92696)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000269175 (12.6089)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
2950 0 -2213.267 -2213.267 -3390.271 3390.271
|
|
2960 1.4574484e-10 -2213.267 -2213.267 -3390.271 3390.271
|
|
2970 1.5980015e-09 -2213.267 -2213.267 -3390.2709 3390.2709
|
|
2980 7.8026446e-09 -2213.267 -2213.267 -3390.2708 3390.2708
|
|
2990 4.1936535e-08 -2213.267 -2213.267 -3390.2699 3390.2699
|
|
3000 1.6488985e-07 -2213.2671 -2213.2671 -3390.2668 3390.2668
|
|
3010 7.8231987e-07 -2213.2674 -2213.2674 -3390.2497 3390.2497
|
|
3020 2.8276862e-06 -2213.2687 -2213.2687 -3390.1775 3390.1775
|
|
3030 1.2077664e-05 -2213.2734 -2213.2734 -3389.7067 3389.7067
|
|
3040 3.2131282e-05 -2213.2867 -2213.2867 -3388.647 3388.647
|
|
3050 7.2886875e-05 -2213.3219 -2213.3219 -3385.42 3385.42
|
|
3060 3.936633e-07 -2213.3369 -2213.3369 -3383.3665 3383.3665
|
|
3070 1.051171e-07 -2213.337 -2213.337 -3383.4665 3383.4665
|
|
3080 3.0631308e-07 -2213.3372 -2213.3372 -3383.5085 3383.5085
|
|
3090 3.6618175e-08 -2213.3373 -2213.3373 -3383.3692 3383.3692
|
|
3100 2.053406e-08 -2213.3373 -2213.3373 -3383.3501 3383.3501
|
|
3110 4.4711177e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889
|
|
3117 6.584192e-09 -2213.3374 -2213.3374 -3383.4018 3383.4018
|
|
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 =
|
|
-2213.26696081 -2213.33737238 -2213.33737354
|
|
Force two-norm initial, final = 0.410782 0.00864358
|
|
Force max component initial, final = 0.0411416 0.000542984
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 167 167
|
|
|
|
Pair time (%) = 0.148379 (88.4143)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00142622 (0.849837)
|
|
Outpt time (%) = 0.00110912 (0.660889)
|
|
Other time (%) = 0.0169082 (10.075)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 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
|
|
3117 0 -2213.3374 -2213.3374 -3383.4018 3383.4018
|
|
3118 5.2325575e-16 -2213.3374 -2213.3374 -3383.4018 3383.4018
|
|
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 =
|
|
-2213.33737354 -2213.33737354 -2213.33737354
|
|
Force two-norm initial, final = 0.00864358 0.00864358
|
|
Force max component initial, final = 0.000542984 0.000542984
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185585 (84.1604)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.735215)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000333071 (15.1043)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Loop time of 25.5012 on 1 procs for 22 steps with 511 atoms
|
|
|
|
TAD stats:
|
|
NEB time (%) = 6.39894 (25.0927)
|
|
Dynamics time (%) = 0 (0)
|
|
Quench time (%) = 0 (0)
|
|
Comm time (%) = 0 (0)
|
|
Output time (%) = 0 (0)
|
|
Other time (%) = 19.1023 (74.9073)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|