forked from lijiext/lammps
7531 lines
318 KiB
Groff
7531 lines
318 KiB
Groff
LAMMPS (10 Jan 2012)
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Processor partition = 0
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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 2.29764 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 2.212 (96.2728)
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Neigh time (%) = 0.0380576 (1.65637)
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Comm time (%) = 0.00937772 (0.408145)
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Outpt time (%) = 0.000854254 (0.0371796)
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Other time (%) = 0.0373483 (1.6255)
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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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WARNING: Resetting reneighboring criteria during TAD (tad.cpp:186)
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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 0.056602 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 (%) = 2.26599 (4003.38)
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Neigh time (%) = 0.0393827 (69.5783)
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Comm time (%) = 0.00982785 (17.3631)
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Outpt time (%) = 0.000987291 (1.74427)
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Other time (%) = -2.25959 (-3992.06)
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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 = 4.34912 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 = 4.34912 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 2430.8524 -2024.8049 -2024.8049 15955.259 -15955.259
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1020 2538.6303 -2031.991 -2031.991 14995.221 -14995.221
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1030 2462.1503 -2027.1591 -2027.1591 15332.692 -15332.692
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1040 2392.0666 -2022.8547 -2022.8547 14546.483 -14546.483
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1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225
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Loop time of 0.118127 on 1 procs for 50 steps with 511 atoms
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Memory usage per processor = 5.03577 Mbytes
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Step Temp PotEng pe Press press
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1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225
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1060 2391.548 -2211.3265 -2211.3265 12874.718 -12874.718
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1070 2391.548 -2213.2873 -2213.2873 13039.481 -13039.481
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1071 2391.548 -2213.3077 -2213.3077 13039.313 -13039.313
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Loop time of 0.053453 on 1 procs for 21 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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-2023.13753129 -2213.28726611 -2213.30768807
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Force two-norm initial, final = 69.8993 0.393595
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Force max component initial, final = 5.77386 0.0351926
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Final line search alpha, max atom move = 0.0625 0.00219954
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Iterations, force evaluations = 21 47
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Pair time (%) = 0.165981 (310.517)
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Neigh time (%) = 0.00266719 (4.98979)
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Comm time (%) = 0.00088954 (1.66415)
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Outpt time (%) = 0.000467539 (0.874673)
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Other time (%) = -0.116552 (-218.046)
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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 = 4.34912 Mbytes
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Step Temp PotEng pe Press press
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1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225
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1060 2433.3397 -2026.2331 -2026.2331 11989.04 -11989.04
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1070 2394.7085 -2024.0644 -2024.0644 12890.98 -12890.98
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1080 2447.1852 -2027.9573 -2027.9573 15042.869 -15042.869
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1090 2479.7814 -2030.6386 -2030.6386 15965.016 -15965.016
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1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34
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Loop time of 0.117771 on 1 procs for 50 steps with 511 atoms
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Memory usage per processor = 5.03577 Mbytes
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Step Temp PotEng pe Press press
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1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34
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1122 2468.7135 -2213.2998 -2213.2998 13547.274 -13547.274
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Loop time of 0.0450199 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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-2030.6053966 -2213.28959352 -2213.29983791
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Force two-norm initial, final = 69.6046 0.748699
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Force max component initial, final = 5.74698 0.0726766
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Final line search alpha, max atom move = 0.027558 0.00200282
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Iterations, force evaluations = 22 38
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Pair time (%) = 0.322782 (716.976)
|
|
Neigh time (%) = 0.00598431 (13.2926)
|
|
Comm time (%) = 0.0017283 (3.83896)
|
|
Outpt time (%) = 0.000790834 (1.75663)
|
|
Other time (%) = -0.286265 (-635.865)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34
|
|
1110 2451.6884 -2030.3548 -2030.3548 14779.279 -14779.279
|
|
1120 2404.8236 -2028.2901 -2028.2901 15236.935 -15236.935
|
|
1130 2391.6671 -2028.5628 -2028.5628 15738.052 -15738.052
|
|
1140 2416.3849 -2031.4775 -2031.4775 14899.381 -14899.381
|
|
1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986
|
|
Loop time of 0.118367 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986
|
|
1171 2319.5029 -2210.3277 -2210.3277 13036.336 -13036.336
|
|
Loop time of 0.0429959 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.4849309 -2210.31026004 -2210.32771293
|
|
Force two-norm initial, final = 68.6653 0.761559
|
|
Force max component initial, final = 6.34931 0.141109
|
|
Final line search alpha, max atom move = 0.0882148 0.0124479
|
|
Iterations, force evaluations = 21 34
|
|
|
|
Pair time (%) = 0.478172 (1112.13)
|
|
Neigh time (%) = 0.00935435 (21.7564)
|
|
Comm time (%) = 0.00252748 (5.87841)
|
|
Outpt time (%) = 0.00111485 (2.59291)
|
|
Other time (%) = -0.448173 (-1042.36)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1150 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1160 1.2293634e-10 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1170 1.3480228e-09 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1180 6.585273e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
|
|
1190 3.5468287e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
|
|
1200 1.409348e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
|
|
1210 6.9611141e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341
|
|
1220 3.0223741e-06 -2213.2818 -2213.2818 -3389.6266 3389.6266
|
|
1230 1.3453789e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638
|
|
1240 2.8194033e-05 -2213.2989 -2213.2989 -3387.6772 3387.6772
|
|
1250 4.3107605e-05 -2213.3234 -2213.3234 -3384.6685 3384.6685
|
|
1260 6.9266877e-07 -2213.335 -2213.335 -3382.8786 3382.8786
|
|
1270 2.4536711e-06 -2213.3371 -2213.3371 -3383.5094 3383.5094
|
|
1280 1.7243137e-06 -2213.3372 -2213.3372 -3383.2265 3383.2265
|
|
1290 2.0058262e-06 -2213.3372 -2213.3372 -3383.4945 3383.4945
|
|
1300 5.8724439e-07 -2213.3363 -2213.3363 -3383.667 3383.667
|
|
1310 2.8194367e-08 -2213.3369 -2213.3369 -3383.6336 3383.6336
|
|
1320 1.0958384e-07 -2213.3371 -2213.3371 -3383.1536 3383.1536
|
|
1330 9.9923794e-10 -2213.3374 -2213.3374 -3383.343 3383.343
|
|
1340 9.207078e-10 -2213.3374 -2213.3374 -3383.3976 3383.3976
|
|
1350 3.8821105e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
Loop time of 0.206946 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33738596 -2213.33738618
|
|
Force two-norm initial, final = 0.377272 0.00293675
|
|
Force max component initial, final = 0.037084 0.000222795
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174457 (84.3005)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161886 (0.782263)
|
|
Outpt time (%) = 0.00132656 (0.641018)
|
|
Other time (%) = 0.0295441 (14.2762)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1350 0 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
1360 7.4490628e-15 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
1370 8.1671752e-14 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
1380 3.9871056e-13 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
1390 2.1411226e-12 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
1400 8.3861109e-12 -2213.3374 -2213.3374 -3383.3993 3383.3993
|
|
1410 3.9136343e-11 -2213.3374 -2213.3374 -3383.3989 3383.3989
|
|
1420 1.3058282e-10 -2213.3374 -2213.3374 -3383.3979 3383.3979
|
|
1430 3.9376017e-10 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
1440 1.2013545e-09 -2213.3374 -2213.3374 -3383.3952 3383.3952
|
|
1450 4.3961137e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
1460 2.7985252e-12 -2213.3374 -2213.3374 -3383.3964 3383.3964
|
|
1470 3.6999961e-11 -2213.3374 -2213.3374 -3383.3936 3383.3936
|
|
1480 1.0231377e-10 -2213.3374 -2213.3374 -3383.3959 3383.3959
|
|
1490 5.9452011e-14 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
1500 8.929621e-12 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
1510 5.1041064e-11 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
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 =
|
|
-2213.33738618 -2213.33738907 -2213.33738907
|
|
Force two-norm initial, final = 0.00293675 0.000224324
|
|
Force max component initial, final = 0.000222795 1.76742e-05
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 160 160
|
|
|
|
Pair time (%) = 0.140128 (85.334)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00130105 (0.792305)
|
|
Outpt time (%) = 0.000990391 (0.603122)
|
|
Other time (%) = 0.0217917 (13.2706)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1150 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34
|
|
1160 2450.0338 -2030.964 -2030.964 15707.188 -15707.188
|
|
1170 2402.5655 -2029.5783 -2029.5783 14515.153 -14515.153
|
|
1180 2336.3203 -2026.9385 -2026.9385 12243.853 -12243.853
|
|
1190 2360.3644 -2030.1854 -2030.1854 11312.246 -11312.246
|
|
1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962
|
|
Loop time of 0.118299 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962
|
|
1220 2316.7172 -2213.2984 -2213.2984 12524.214 -12524.214
|
|
Loop time of 0.0495429 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.82067407 -2213.28714333 -2213.29839385
|
|
Force two-norm initial, final = 68.8953 0.36274
|
|
Force max component initial, final = 5.69006 0.0348831
|
|
Final line search alpha, max atom move = 0.0625 0.00218019
|
|
Iterations, force evaluations = 20 44
|
|
|
|
Pair time (%) = 0.302571 (610.725)
|
|
Neigh time (%) = 0.0026772 (5.40381)
|
|
Comm time (%) = 0.00215602 (4.35182)
|
|
Outpt time (%) = 0.00132084 (2.66605)
|
|
Other time (%) = -0.259182 (-523.147)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962
|
|
1210 2316.583 -2030.1085 -2030.1085 13835.71 -13835.71
|
|
1220 2378.8484 -2035.3052 -2035.3052 14727.641 -14727.641
|
|
1230 2451.3662 -2041.0839 -2041.0839 14467.169 -14467.169
|
|
1240 2350.9008 -2035.3342 -2035.3342 15412.774 -15412.774
|
|
1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292
|
|
Loop time of 0.117162 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292
|
|
1270 2313.8867 -2213.2988 -2213.2988 12509.022 -12509.022
|
|
Loop time of 0.0496922 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2033.58917598 -2213.27814112 -2213.29880222
|
|
Force two-norm initial, final = 69.1923 0.521018
|
|
Force max component initial, final = 5.56363 0.0501049
|
|
Final line search alpha, max atom move = 0.0625 0.00313156
|
|
Iterations, force evaluations = 20 44
|
|
|
|
Pair time (%) = 0.464725 (935.209)
|
|
Neigh time (%) = 0.00469351 (9.44517)
|
|
Comm time (%) = 0.00298834 (6.0137)
|
|
Outpt time (%) = 0.0016458 (3.312)
|
|
Other time (%) = -0.424361 (-853.98)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14106 ave 14106 max 14106 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14106
|
|
Ave neighs/atom = 27.6047
|
|
Neighbor list builds = 1
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292
|
|
1260 2345.5415 -2036.1713 -2036.1713 14374.94 -14374.94
|
|
1270 2401.1805 -2040.2143 -2040.2143 14399.3 -14399.3
|
|
1280 2366.7647 -2038.2481 -2038.2481 14885.572 -14885.572
|
|
1290 2318.5977 -2035.2931 -2035.2931 14569.854 -14569.854
|
|
1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325
|
|
Loop time of 0.117394 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325
|
|
1322 2239.5607 -2213.3188 -2213.3188 11997.117 -11997.117
|
|
Loop time of 0.0571852 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2030.15623526 -2213.30669537 -2213.31877301
|
|
Force two-norm initial, final = 69.3585 0.302025
|
|
Force max component initial, final = 5.63808 0.0350198
|
|
Final line search alpha, max atom move = 0.0532945 0.00186636
|
|
Iterations, force evaluations = 22 52
|
|
|
|
Pair time (%) = 0.63307 (1107.05)
|
|
Neigh time (%) = 0.00803566 (14.052)
|
|
Comm time (%) = 0.00393224 (6.87632)
|
|
Outpt time (%) = 0.00196958 (3.44421)
|
|
Other time (%) = -0.589822 (-1031.42)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325
|
|
1310 2242.8166 -2030.2642 -2030.2642 12487.993 -12487.993
|
|
1320 2307.2634 -2034.2444 -2034.2444 13320.571 -13320.571
|
|
1330 2321.1775 -2034.7961 -2034.7961 14955.824 -14955.824
|
|
1340 2307.6849 -2033.4757 -2033.4757 16176.297 -16176.297
|
|
1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607
|
|
Loop time of 0.11824 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607
|
|
1373 2337.9317 -2213.3089 -2213.3089 12672.3 -12672.3
|
|
Loop time of 0.055577 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2034.97795686 -2213.30100263 -2213.3089301
|
|
Force two-norm initial, final = 68.9357 0.273115
|
|
Force max component initial, final = 6.15529 0.0256468
|
|
Final line search alpha, max atom move = 0.0581532 0.00149145
|
|
Iterations, force evaluations = 23 50
|
|
|
|
Pair time (%) = 0.800701 (1440.7)
|
|
Neigh time (%) = 0.0113721 (20.4618)
|
|
Comm time (%) = 0.00484991 (8.72646)
|
|
Outpt time (%) = 0.00229383 (4.12729)
|
|
Other time (%) = -0.76364 (-1374.02)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607
|
|
1360 2379.7013 -2037.2005 -2037.2005 15576.415 -15576.415
|
|
1370 2328.7096 -2033.2987 -2033.2987 16212.536 -16212.536
|
|
1380 2372.7819 -2035.6476 -2035.6476 16211 -16211
|
|
1390 2384.0756 -2035.8152 -2035.8152 14631.898 -14631.898
|
|
1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548
|
|
Loop time of 0.117362 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548
|
|
1421 2335.1993 -2213.2409 -2213.2409 12643.486 -12643.486
|
|
Loop time of 0.043704 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2032.02526822 -2213.21964825 -2213.24088219
|
|
Force two-norm initial, final = 70.6909 0.497654
|
|
Force max component initial, final = 6.9718 0.0742048
|
|
Final line search alpha, max atom move = 0.0465974 0.00345775
|
|
Iterations, force evaluations = 21 36
|
|
|
|
Pair time (%) = 0.955765 (2186.9)
|
|
Neigh time (%) = 0.0147319 (33.7083)
|
|
Comm time (%) = 0.00566363 (12.9591)
|
|
Outpt time (%) = 0.00263453 (6.02811)
|
|
Other time (%) = -0.935091 (-2139.6)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14252 ave 14252 max 14252 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14252
|
|
Ave neighs/atom = 27.8904
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548
|
|
1410 2354.9257 -2032.7295 -2032.7295 14319.623 -14319.623
|
|
1420 2378.0922 -2033.6267 -2033.6267 15413.843 -15413.843
|
|
1430 2351.2257 -2031.2228 -2031.2228 15906.851 -15906.851
|
|
1440 2313.74 -2028.0917 -2028.0917 15302.028 -15302.028
|
|
1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419
|
|
Loop time of 0.11821 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419
|
|
1476 2325.0789 -2213.3205 -2213.3205 12583.713 -12583.713
|
|
Loop time of 0.0614581 on 1 procs for 26 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.12374332 -2213.30314048 -2213.32054972
|
|
Force two-norm initial, final = 68.546 0.355936
|
|
Force max component initial, final = 5.95446 0.0457529
|
|
Final line search alpha, max atom move = 0.0806527 0.0036901
|
|
Iterations, force evaluations = 26 54
|
|
|
|
Pair time (%) = 1.12846 (1836.15)
|
|
Neigh time (%) = 0.018728 (30.4728)
|
|
Comm time (%) = 0.00662827 (10.785)
|
|
Outpt time (%) = 0.00296474 (4.82399)
|
|
Other time (%) = -1.09532 (-1782.23)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419
|
|
1460 2284.4662 -2024.6435 -2024.6435 15892.614 -15892.614
|
|
1470 2391.1728 -2030.8171 -2030.8171 15498.479 -15498.479
|
|
1480 2428.9773 -2032.413 -2032.413 14397.915 -14397.915
|
|
1490 2424.1657 -2031.2942 -2031.2942 14902.55 -14902.55
|
|
1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55
|
|
Loop time of 0.11888 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55
|
|
1521 2447.1067 -2213.2962 -2213.2962 13420.954 -13420.954
|
|
Loop time of 0.0541382 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2032.09294403 -2213.28651282 -2213.29624754
|
|
Force two-norm initial, final = 71.5021 0.394527
|
|
Force max component initial, final = 6.93406 0.0395161
|
|
Final line search alpha, max atom move = 0.0625 0.00246975
|
|
Iterations, force evaluations = 21 49
|
|
|
|
Pair time (%) = 1.296 (2393.87)
|
|
Neigh time (%) = 0.0214219 (39.5689)
|
|
Comm time (%) = 0.00750184 (13.8568)
|
|
Outpt time (%) = 0.00328898 (6.07517)
|
|
Other time (%) = -1.27407 (-2353.37)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14212 ave 14212 max 14212 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14212
|
|
Ave neighs/atom = 27.8121
|
|
Neighbor list builds = 1
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55
|
|
1510 2443.6577 -2031.2286 -2031.2286 15628.885 -15628.885
|
|
1520 2488.9026 -2033.6953 -2033.6953 15808.791 -15808.791
|
|
1530 2459.4391 -2031.3676 -2031.3676 17378.949 -17378.949
|
|
1540 2338.2349 -2023.0841 -2023.0841 17953.364 -17953.364
|
|
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
|
|
Loop time of 0.118393 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
|
|
1570 2332.3338 -2213.2368 -2213.2368 12622.371 -12622.371
|
|
Loop time of 0.0409801 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.37445008 -2213.21878408 -2213.23675492
|
|
Force two-norm initial, final = 71.9734 0.469509
|
|
Force max component initial, final = 5.93253 0.0569166
|
|
Final line search alpha, max atom move = 0.0415942 0.0023674
|
|
Iterations, force evaluations = 20 33
|
|
|
|
Pair time (%) = 1.44945 (3536.95)
|
|
Neigh time (%) = 0.0247827 (60.4749)
|
|
Comm time (%) = 0.00829291 (20.2364)
|
|
Outpt time (%) = 0.00361514 (8.8217)
|
|
Other time (%) = -1.44516 (-3526.49)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1560 1.2293578e-10 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1570 1.3479355e-09 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1580 6.582157e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
|
|
1590 3.5391063e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
|
|
1600 1.3938164e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
|
|
1610 6.6622249e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345
|
|
1620 2.4733767e-06 -2213.2818 -2213.2818 -3389.635 3389.635
|
|
1630 1.1129842e-05 -2213.2862 -2213.2862 -3389.0598 3389.0598
|
|
1640 2.8870809e-05 -2213.2981 -2213.2981 -3387.764 3387.764
|
|
1650 5.8599236e-05 -2213.3257 -2213.3257 -3384.4536 3384.4536
|
|
1660 4.6871987e-07 -2213.337 -2213.337 -3383.3554 3383.3554
|
|
1670 1.0264859e-07 -2213.3372 -2213.3372 -3383.4631 3383.4631
|
|
1680 2.3227749e-07 -2213.3373 -2213.3373 -3383.3703 3383.3703
|
|
1690 1.9610675e-08 -2213.3373 -2213.3373 -3383.2015 3383.2015
|
|
1700 9.0128602e-09 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
1710 2.2988367e-08 -2213.3374 -2213.3374 -3383.4201 3383.4201
|
|
1716 3.9907528e-09 -2213.3374 -2213.3374 -3383.3906 3383.3906
|
|
Loop time of 0.167137 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33738185 -2213.33738254
|
|
Force two-norm initial, final = 0.377272 0.00622571
|
|
Force max component initial, final = 0.037084 0.000542578
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.145778 (87.2207)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135851 (0.812812)
|
|
Outpt time (%) = 0.00106215 (0.6355)
|
|
Other time (%) = 0.0189383 (11.331)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1716 0 -2213.3374 -2213.3374 -3383.3906 3383.3906
|
|
1717 2.7145901e-16 -2213.3374 -2213.3374 -3383.3906 3383.3906
|
|
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 =
|
|
-2213.33738254 -2213.33738254 -2213.33738254
|
|
Force two-norm initial, final = 0.00622571 0.00622571
|
|
Force max component initial, final = 0.000542578 0.000542578
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185108 (85.7332)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.82818)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000290155 (13.4386)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55
|
|
1560 2437.8965 -2031.1344 -2031.1344 15018.495 -15018.495
|
|
1570 2450.0556 -2031.657 -2031.657 14645.896 -14645.896
|
|
1580 2419.2295 -2029.4355 -2029.4355 15853.042 -15853.042
|
|
1590 2318.7301 -2022.6226 -2022.6226 16296.975 -16296.975
|
|
1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904
|
|
Loop time of 0.118992 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904
|
|
1623 2364.4581 -2213.28 -2213.28 12846.272 -12846.272
|
|
Loop time of 0.0466881 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.41313107 -2213.25949829 -2213.27996825
|
|
Force two-norm initial, final = 69.0138 0.527909
|
|
Force max component initial, final = 5.99602 0.0845644
|
|
Final line search alpha, max atom move = 0.0593485 0.00501877
|
|
Iterations, force evaluations = 23 37
|
|
|
|
Pair time (%) = 0.160821 (344.459)
|
|
Neigh time (%) = 0.00400853 (8.58577)
|
|
Comm time (%) = 0.00084877 (1.81796)
|
|
Outpt time (%) = 0.000330448 (0.707778)
|
|
Other time (%) = -0.119321 (-255.571)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904
|
|
1610 2354.0414 -2024.4305 -2024.4305 15736.559 -15736.559
|
|
1620 2396.4917 -2026.9072 -2026.9072 16342.979 -16342.979
|
|
1630 2430.595 -2028.8291 -2028.8291 15892.469 -15892.469
|
|
1640 2410.6411 -2027.2313 -2027.2313 14717.705 -14717.705
|
|
1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852
|
|
Loop time of 0.11857 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852
|
|
1673 2392.4298 -2213.2735 -2213.2735 13051.208 -13051.208
|
|
Loop time of 0.047358 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.77299308 -2213.25586756 -2213.27350161
|
|
Force two-norm initial, final = 71.6522 0.710386
|
|
Force max component initial, final = 7.10749 0.0913007
|
|
Final line search alpha, max atom move = 0.0970738 0.00886291
|
|
Iterations, force evaluations = 23 39
|
|
|
|
Pair time (%) = 0.320018 (675.741)
|
|
Neigh time (%) = 0.00800681 (16.907)
|
|
Comm time (%) = 0.00171494 (3.62123)
|
|
Outpt time (%) = 0.000656605 (1.38647)
|
|
Other time (%) = -0.283038 (-597.655)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852
|
|
1660 2451.4112 -2029.4204 -2029.4204 15101.457 -15101.457
|
|
1670 2443.5878 -2028.7181 -2028.7181 16758.594 -16758.594
|
|
1680 2398.0057 -2025.5787 -2025.5787 16811.812 -16811.812
|
|
1690 2453.358 -2029.1268 -2029.1268 16019.103 -16019.103
|
|
1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51
|
|
Loop time of 0.118456 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51
|
|
1726 2414.2831 -2213.3246 -2213.3246 13197.287 -13197.287
|
|
Loop time of 0.0713122 on 1 procs for 26 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.49205529 -2213.30279569 -2213.32463058
|
|
Force two-norm initial, final = 70.0227 0.42376
|
|
Force max component initial, final = 6.29725 0.0581802
|
|
Final line search alpha, max atom move = 0.028783 0.0016746
|
|
Iterations, force evaluations = 26 65
|
|
|
|
Pair time (%) = 0.503244 (705.692)
|
|
Neigh time (%) = 0.011374 (15.9496)
|
|
Comm time (%) = 0.00276423 (3.87623)
|
|
Outpt time (%) = 0.000990391 (1.38881)
|
|
Other time (%) = -0.447061 (-626.907)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51
|
|
1710 2385.47 -2024.5596 -2024.5596 16974.622 -16974.622
|
|
1720 2406.5986 -2025.9141 -2025.9141 15614.91 -15614.91
|
|
1730 2400.3226 -2025.4617 -2025.4617 13759.796 -13759.796
|
|
1740 2338.2894 -2021.3223 -2021.3223 12772.041 -12772.041
|
|
1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253
|
|
Loop time of 0.120018 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253
|
|
1770 2316.9935 -2213.3014 -2213.3014 12528.09 -12528.09
|
|
Loop time of 0.047919 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2019.79140152 -2213.28686383 -2213.3013638
|
|
Force two-norm initial, final = 70.8548 0.428751
|
|
Force max component initial, final = 5.71038 0.0410237
|
|
Final line search alpha, max atom move = 0.0625 0.00256398
|
|
Iterations, force evaluations = 20 41
|
|
|
|
Pair time (%) = 0.665068 (1387.9)
|
|
Neigh time (%) = 0.0147457 (30.7721)
|
|
Comm time (%) = 0.00361681 (7.54775)
|
|
Outpt time (%) = 0.00131845 (2.75142)
|
|
Other time (%) = -0.63683 (-1328.97)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253
|
|
1760 2405.7059 -2025.418 -2025.418 15137.764 -15137.764
|
|
1770 2438.1695 -2027.2755 -2027.2755 15841.015 -15841.015
|
|
1780 2502.8132 -2031.2851 -2031.2851 14500.989 -14500.989
|
|
1790 2443.863 -2027.1985 -2027.1985 14965.597 -14965.597
|
|
1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365
|
|
Loop time of 0.119102 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365
|
|
1821 2405.2674 -2213.2836 -2213.2836 13129.174 -13129.174
|
|
Loop time of 0.0530119 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.48213691 -2213.26771601 -2213.28363816
|
|
Force two-norm initial, final = 70.4444 0.430263
|
|
Force max component initial, final = 5.80469 0.0500395
|
|
Final line search alpha, max atom move = 0.0625 0.00312747
|
|
Iterations, force evaluations = 21 46
|
|
|
|
Pair time (%) = 0.830931 (1567.44)
|
|
Neigh time (%) = 0.0181265 (34.1932)
|
|
Comm time (%) = 0.00452518 (8.53617)
|
|
Outpt time (%) = 0.00164938 (3.11134)
|
|
Other time (%) = -0.80222 (-1513.28)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365
|
|
1810 2435.4157 -2026.2456 -2026.2456 16188.616 -16188.616
|
|
1820 2550.7144 -2033.613 -2033.613 15129.687 -15129.687
|
|
1830 2471.3377 -2028.2167 -2028.2167 14861.502 -14861.502
|
|
1840 2372.2352 -2021.6062 -2021.6062 14417.267 -14417.267
|
|
1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078
|
|
Loop time of 0.119377 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078
|
|
1873 2376.2285 -2213.2666 -2213.2666 12928.482 -12928.482
|
|
Loop time of 0.0597179 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2021.74913752 -2213.25478708 -2213.26656047
|
|
Force two-norm initial, final = 69.7667 0.525739
|
|
Force max component initial, final = 5.72779 0.0674755
|
|
Final line search alpha, max atom move = 0.0504634 0.00340504
|
|
Iterations, force evaluations = 23 54
|
|
|
|
Pair time (%) = 1.00436 (1681.84)
|
|
Neigh time (%) = 0.0208111 (34.849)
|
|
Comm time (%) = 0.00548434 (9.18375)
|
|
Outpt time (%) = 0.00199056 (3.33327)
|
|
Other time (%) = -0.97293 (-1629.21)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14254 ave 14254 max 14254 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14254
|
|
Ave neighs/atom = 27.8943
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078
|
|
1860 2407.6109 -2023.6441 -2023.6441 11287.058 -11287.058
|
|
1870 2355.5987 -2019.9978 -2019.9978 11705.03 -11705.03
|
|
1880 2412.2234 -2023.4647 -2023.4647 14028.114 -14028.114
|
|
1890 2469.2398 -2026.9293 -2026.9293 15514.265 -15514.265
|
|
1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896
|
|
Loop time of 0.119716 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896
|
|
1922 2451.8514 -2213.2983 -2213.2983 13457.682 -13457.682
|
|
Loop time of 0.045928 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.54874146 -2213.27793659 -2213.29830868
|
|
Force two-norm initial, final = 70.348 0.511197
|
|
Force max component initial, final = 6.72633 0.0814856
|
|
Final line search alpha, max atom move = 0.067995 0.00554061
|
|
Iterations, force evaluations = 22 38
|
|
|
|
Pair time (%) = 1.16391 (2534.2)
|
|
Neigh time (%) = 0.0241888 (52.6667)
|
|
Comm time (%) = 0.00631809 (13.7565)
|
|
Outpt time (%) = 0.00231814 (5.04734)
|
|
Other time (%) = -1.1508 (-2505.67)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896
|
|
1910 2474.6487 -2026.8909 -2026.8909 15097.404 -15097.404
|
|
1920 2486.8776 -2027.6232 -2027.6232 15112.4 -15112.4
|
|
1930 2462.5329 -2026.053 -2026.053 16265.725 -16265.725
|
|
1940 2468.7884 -2026.5977 -2026.5977 16342.063 -16342.063
|
|
1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386
|
|
Loop time of 0.119353 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386
|
|
1975 2454.4705 -2210.3201 -2210.3201 13872.834 -13872.834
|
|
Loop time of 0.0563388 on 1 procs for 25 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.89138161 -2210.30231607 -2210.32008705
|
|
Force two-norm initial, final = 68.0079 0.420868
|
|
Force max component initial, final = 5.77343 0.164469
|
|
Final line search alpha, max atom move = 0.0625 0.0102793
|
|
Iterations, force evaluations = 25 47
|
|
|
|
Pair time (%) = 1.33263 (2365.38)
|
|
Neigh time (%) = 0.0282278 (50.1037)
|
|
Comm time (%) = 0.00725436 (12.8763)
|
|
Outpt time (%) = 0.00264716 (4.69865)
|
|
Other time (%) = -1.31442 (-2333.06)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14226 ave 14226 max 14226 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14226
|
|
Ave neighs/atom = 27.8395
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1960 1.2293623e-10 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1970 1.3480065e-09 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1980 6.5846896e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
|
|
1990 3.5453828e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
|
|
2000 1.4064381e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
|
|
2010 6.905199e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341
|
|
2020 2.9268801e-06 -2213.2818 -2213.2818 -3389.628 3389.628
|
|
2030 1.4218111e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638
|
|
2040 3.1566773e-05 -2213.2998 -2213.2998 -3387.5782 3387.5782
|
|
2050 7.1239418e-08 -2213.3199 -2213.3199 -3384.9933 3384.9933
|
|
2060 7.3024408e-06 -2213.3242 -2213.3242 -3384.8796 3384.8796
|
|
2070 2.0615153e-06 -2213.3273 -2213.3273 -3384.4838 3384.4838
|
|
2080 7.117834e-06 -2213.332 -2213.332 -3384.0174 3384.0174
|
|
2090 1.4015265e-06 -2213.3328 -2213.3328 -3383.8306 3383.8306
|
|
2100 5.935809e-09 -2213.3351 -2213.3351 -3383.6756 3383.6756
|
|
2110 3.4097887e-08 -2213.3352 -2213.3352 -3383.6311 3383.6311
|
|
2120 4.189493e-07 -2213.3354 -2213.3354 -3383.6086 3383.6086
|
|
2130 1.7180476e-06 -2213.3364 -2213.3364 -3383.497 3383.497
|
|
2140 7.999364e-08 -2213.3369 -2213.3369 -3383.4439 3383.4439
|
|
2150 9.7971513e-10 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
Loop time of 0.207414 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33716526 -2213.33716526
|
|
Force two-norm initial, final = 0.377272 0.0163296
|
|
Force max component initial, final = 0.037084 0.001296
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174499 (84.1308)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0016315 (0.78659)
|
|
Outpt time (%) = 0.00133133 (0.64187)
|
|
Other time (%) = 0.029952 (14.4407)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2160 2.3031486e-13 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2170 2.525488e-12 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2180 1.2337709e-11 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2190 6.6471187e-11 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2200 2.6424992e-10 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2210 1.3136501e-09 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2220 5.9413545e-09 -2213.3372 -2213.3372 -3383.4182 3383.4182
|
|
2230 4.5559834e-08 -2213.3372 -2213.3372 -3383.4177 3383.4177
|
|
2240 7.8102543e-08 -2213.3372 -2213.3372 -3383.4116 3383.4116
|
|
2250 1.5359732e-07 -2213.3373 -2213.3373 -3383.4037 3383.4037
|
|
2260 6.0889911e-10 -2213.3373 -2213.3373 -3383.4001 3383.4001
|
|
2263 2.0369847e-09 -2213.3373 -2213.3373 -3383.4 3383.4
|
|
Loop time of 0.11577 on 1 procs for 113 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33716526 -2213.33733501 -2213.33733534
|
|
Force two-norm initial, final = 0.0163296 0.00794995
|
|
Force max component initial, final = 0.001296 0.000626361
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 113 113
|
|
|
|
Pair time (%) = 0.0994596 (85.9115)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000938177 (0.810381)
|
|
Outpt time (%) = 0.000732183 (0.632447)
|
|
Other time (%) = 0.0146399 (12.6457)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896
|
|
1960 2467.9578 -2026.9423 -2026.9423 15503.375 -15503.375
|
|
1970 2409.9267 -2023.5373 -2023.5373 14002.928 -14002.928
|
|
1980 2352.0523 -2020.1461 -2020.1461 11666.254 -11666.254
|
|
1990 2402.4539 -2023.8795 -2023.8795 11235.638 -11235.638
|
|
2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956
|
|
Loop time of 0.118855 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956
|
|
2023 2369.8064 -2213.266 -2213.266 12884.387 -12884.387
|
|
Loop time of 0.0591991 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.12839512 -2213.25510432 -2213.26601158
|
|
Force two-norm initial, final = 69.6885 0.558999
|
|
Force max component initial, final = 5.71921 0.0652361
|
|
Final line search alpha, max atom move = 0.0460811 0.00300615
|
|
Iterations, force evaluations = 23 54
|
|
|
|
Pair time (%) = 0.271941 (459.367)
|
|
Neigh time (%) = 0.00266933 (4.50908)
|
|
Comm time (%) = 0.0018692 (3.15748)
|
|
Outpt time (%) = 0.00106049 (1.79139)
|
|
Other time (%) = -0.218341 (-368.825)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14254 ave 14254 max 14254 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14254
|
|
Ave neighs/atom = 27.8943
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956
|
|
2010 2364.3999 -2022.148 -2022.148 14334.066 -14334.066
|
|
2020 2461.4242 -2028.9055 -2028.9055 14772.344 -14772.344
|
|
2030 2538.5128 -2034.478 -2034.478 15027.408 -15027.408
|
|
2040 2421.285 -2027.3772 -2027.3772 16053.901 -16053.901
|
|
2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248
|
|
Loop time of 0.118182 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248
|
|
2070 2388.0324 -2213.2931 -2213.2931 13017.511 -13017.511
|
|
Loop time of 0.0496039 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.87495581 -2213.27597165 -2213.29307589
|
|
Force two-norm initial, final = 70.2281 0.458784
|
|
Force max component initial, final = 5.77591 0.0435487
|
|
Final line search alpha, max atom move = 0.0625 0.00272179
|
|
Iterations, force evaluations = 20 43
|
|
|
|
Pair time (%) = 0.434369 (875.674)
|
|
Neigh time (%) = 0.00533009 (10.7453)
|
|
Comm time (%) = 0.00270891 (5.46108)
|
|
Outpt time (%) = 0.00138426 (2.79062)
|
|
Other time (%) = -0.394188 (-794.671)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248
|
|
2060 2423.7499 -2028.928 -2028.928 14797.484 -14797.484
|
|
2070 2477.6452 -2033.2573 -2033.2573 14299.635 -14299.635
|
|
2080 2408.6175 -2029.5638 -2029.5638 15555.207 -15555.207
|
|
2090 2372.4039 -2028.0661 -2028.0661 14836.674 -14836.674
|
|
2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126
|
|
Loop time of 0.118118 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126
|
|
2120 2282.807 -2213.2156 -2213.2156 12282.723 -12282.723
|
|
Loop time of 0.0510461 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.97276185 -2213.19711006 -2213.21557385
|
|
Force two-norm initial, final = 70.3768 0.533567
|
|
Force max component initial, final = 5.70703 0.043842
|
|
Final line search alpha, max atom move = 0.0625 0.00274013
|
|
Iterations, force evaluations = 20 45
|
|
|
|
Pair time (%) = 0.597414 (1170.34)
|
|
Neigh time (%) = 0.00867629 (16.997)
|
|
Comm time (%) = 0.00361013 (7.0723)
|
|
Outpt time (%) = 0.00171137 (3.35259)
|
|
Other time (%) = -0.560366 (-1097.76)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126
|
|
2110 2303.0425 -2024.9919 -2024.9919 12464.857 -12464.857
|
|
2120 2360.9763 -2029.4016 -2029.4016 13469.132 -13469.132
|
|
2130 2363.428 -2030.1043 -2030.1043 15280.156 -15280.156
|
|
2140 2342.1302 -2029.1946 -2029.1946 16537.826 -16537.826
|
|
2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533
|
|
Loop time of 0.118056 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533
|
|
2172 2370.913 -2213.2741 -2213.2741 12894.857 -12894.857
|
|
Loop time of 0.0554011 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2031.53348965 -2213.25302514 -2213.27406396
|
|
Force two-norm initial, final = 69.2835 0.495764
|
|
Force max component initial, final = 6.18767 0.0542698
|
|
Final line search alpha, max atom move = 0.0913083 0.00495528
|
|
Iterations, force evaluations = 22 48
|
|
|
|
Pair time (%) = 0.765314 (1381.41)
|
|
Neigh time (%) = 0.0113587 (20.5027)
|
|
Comm time (%) = 0.00450516 (8.13189)
|
|
Outpt time (%) = 0.00204349 (3.68853)
|
|
Other time (%) = -0.72782 (-1313.73)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533
|
|
2160 2400.3409 -2033.8995 -2033.8995 15589.868 -15589.868
|
|
2170 2348.0106 -2030.8573 -2030.8573 16356.67 -16356.67
|
|
2180 2399.9374 -2034.6691 -2034.6691 16392.913 -16392.913
|
|
2190 2392.6986 -2034.5821 -2034.5821 14814.071 -14814.071
|
|
2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624
|
|
Loop time of 0.118342 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624
|
|
2223 2336.5644 -2213.3242 -2213.3242 12661.654 -12661.654
|
|
Loop time of 0.0524318 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2031.26024694 -2213.31614498 -2213.32423269
|
|
Force two-norm initial, final = 70.9283 0.258479
|
|
Force max component initial, final = 7.02882 0.0290686
|
|
Final line search alpha, max atom move = 0.0625 0.00181679
|
|
Iterations, force evaluations = 23 46
|
|
|
|
Pair time (%) = 0.929832 (1773.41)
|
|
Neigh time (%) = 0.01474 (28.1127)
|
|
Comm time (%) = 0.00540709 (10.3126)
|
|
Outpt time (%) = 0.00238657 (4.55176)
|
|
Other time (%) = -0.899934 (-1716.39)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14252 ave 14252 max 14252 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14252
|
|
Ave neighs/atom = 27.8904
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624
|
|
2210 2363.9784 -2033.4005 -2033.4005 14304.095 -14304.095
|
|
2220 2380.8813 -2034.8176 -2034.8176 15468.497 -15468.497
|
|
2230 2334.4264 -2032.0386 -2032.0386 15695.223 -15695.223
|
|
2240 2300.4389 -2030.0067 -2030.0067 14961.51 -14961.51
|
|
2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77
|
|
Loop time of 0.118525 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77
|
|
2274 2320.446 -2213.3097 -2213.3097 12553.201 -12553.201
|
|
Loop time of 0.0591478 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2031.44077479 -2213.29969082 -2213.30965358
|
|
Force two-norm initial, final = 68.1189 0.544409
|
|
Force max component initial, final = 6.02231 0.0685961
|
|
Final line search alpha, max atom move = 0.0411842 0.00282508
|
|
Iterations, force evaluations = 24 53
|
|
|
|
Pair time (%) = 1.10116 (1861.71)
|
|
Neigh time (%) = 0.0180869 (30.5792)
|
|
Comm time (%) = 0.00637484 (10.7778)
|
|
Outpt time (%) = 0.00272536 (4.60771)
|
|
Other time (%) = -1.0692 (-1807.67)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14252 ave 14252 max 14252 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14252
|
|
Ave neighs/atom = 27.8904
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77
|
|
2260 2281.9259 -2028.8832 -2028.8832 15752.238 -15752.238
|
|
2270 2394.7093 -2036.2025 -2036.2025 15297.619 -15297.619
|
|
2280 2419.656 -2037.661 -2037.661 14545.965 -14545.965
|
|
2290 2383.4904 -2035.0994 -2035.0994 15599.399 -15599.399
|
|
2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052
|
|
Loop time of 0.119473 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052
|
|
2319 2408.8886 -2213.2667 -2213.2667 13151.43 -13151.43
|
|
Loop time of 0.046108 on 1 procs for 19 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2036.57712767 -2213.24687627 -2213.26670703
|
|
Force two-norm initial, final = 70.4509 0.398542
|
|
Force max component initial, final = 6.75559 0.0464079
|
|
Final line search alpha, max atom move = 0.0481053 0.00223247
|
|
Iterations, force evaluations = 19 41
|
|
|
|
Pair time (%) = 1.26133 (2735.6)
|
|
Neigh time (%) = 0.0207987 (45.1086)
|
|
Comm time (%) = 0.00720477 (15.6259)
|
|
Outpt time (%) = 0.0030632 (6.64354)
|
|
Other time (%) = -1.24629 (-2702.98)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 1
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052
|
|
2310 2405.8437 -2036.1356 -2036.1356 15011.491 -15011.491
|
|
2320 2425.8321 -2037.2129 -2037.2129 15359.878 -15359.878
|
|
2330 2368.616 -2033.1838 -2033.1838 16679.877 -16679.877
|
|
2340 2275.7419 -2026.7338 -2026.7338 16705.722 -16705.722
|
|
2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986
|
|
Loop time of 0.118404 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986
|
|
2374 2286.6615 -2213.3234 -2213.3234 12320.682 -12320.682
|
|
Loop time of 0.0557549 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.94246229 -2213.30179501 -2213.32344573
|
|
Force two-norm initial, final = 70.9346 0.528634
|
|
Force max component initial, final = 5.77336 0.0645651
|
|
Final line search alpha, max atom move = 0.08361 0.00539828
|
|
Iterations, force evaluations = 24 49
|
|
|
|
Pair time (%) = 1.42993 (2564.67)
|
|
Neigh time (%) = 0.0234795 (42.1119)
|
|
Comm time (%) = 0.0081172 (14.5587)
|
|
Outpt time (%) = 0.00339317 (6.08587)
|
|
Other time (%) = -1.40916 (-2527.43)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2360 1.2293581e-10 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2370 1.3479408e-09 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2380 6.5823455e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
|
|
2390 3.539574e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
|
|
2400 1.3947615e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
|
|
2410 6.6808683e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345
|
|
2420 2.5125301e-06 -2213.2818 -2213.2818 -3389.6344 3389.6344
|
|
2430 1.2399436e-05 -2213.2864 -2213.2864 -3389.0397 3389.0397
|
|
2440 2.9841643e-05 -2213.2986 -2213.2986 -3387.701 3387.701
|
|
2450 4.94033e-05 -2213.3251 -2213.3251 -3384.4832 3384.4832
|
|
2460 1.4808742e-06 -2213.3363 -2213.3363 -3383.6796 3383.6796
|
|
2470 3.9709003e-07 -2213.3365 -2213.3365 -3383.496 3383.496
|
|
2480 5.6174555e-07 -2213.3367 -2213.3367 -3383.5027 3383.5027
|
|
2490 1.4981041e-07 -2213.3368 -2213.3368 -3383.4383 3383.4383
|
|
2500 3.2618808e-08 -2213.3368 -2213.3368 -3383.4443 3383.4443
|
|
2510 2.4926532e-07 -2213.337 -2213.337 -3383.4333 3383.4333
|
|
2520 6.1449721e-07 -2213.3373 -2213.3373 -3383.3874 3383.3874
|
|
2527 1.4229395e-08 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
Loop time of 0.178833 on 1 procs for 177 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33737305 -2213.33737367
|
|
Force two-norm initial, final = 0.377272 0.00613089
|
|
Force max component initial, final = 0.037084 0.000516781
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.156172 (87.3283)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00146174 (0.817379)
|
|
Outpt time (%) = 0.00113392 (0.634066)
|
|
Other time (%) = 0.0200655 (11.2203)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2527 0 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
2530 2.3692739e-15 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
2540 7.1113803e-14 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
2550 6.1063882e-13 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
2560 2.8200725e-12 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
2570 1.4626876e-11 -2213.3374 -2213.3374 -3383.3826 3383.3826
|
|
2580 5.6811715e-11 -2213.3374 -2213.3374 -3383.3828 3383.3828
|
|
2584 1.057777e-10 -2213.3374 -2213.3374 -3383.3831 3383.3831
|
|
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 =
|
|
-2213.33737367 -2213.33737372 -2213.33737373
|
|
Force two-norm initial, final = 0.00613089 0.00594805
|
|
Force max component initial, final = 0.000516781 0.000498818
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 57 57
|
|
|
|
Pair time (%) = 0.0509624 (86.5456)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000472546 (0.802488)
|
|
Outpt time (%) = 0.000403881 (0.68588)
|
|
Other time (%) = 0.00704622 (11.9661)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052
|
|
2360 2395.299 -2034.9629 -2034.9629 15699.573 -15699.573
|
|
2370 2438.5648 -2037.0078 -2037.0078 14760.627 -14760.627
|
|
2380 2420.7931 -2034.9764 -2034.9764 15614.282 -15614.282
|
|
2390 2314.4768 -2027.0279 -2027.0279 16125.624 -16125.624
|
|
2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205
|
|
Loop time of 0.119281 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205
|
|
2420 2359.3582 -2213.2214 -2213.2214 12805.721 -12805.721
|
|
Loop time of 0.0450649 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.91231881 -2213.20523845 -2213.22137127
|
|
Force two-norm initial, final = 68.5631 0.564851
|
|
Force max component initial, final = 6.06292 0.0471012
|
|
Final line search alpha, max atom move = 0.0625 0.00294383
|
|
Iterations, force evaluations = 20 37
|
|
|
|
Pair time (%) = 0.209332 (464.513)
|
|
Neigh time (%) = 0.00334406 (7.42054)
|
|
Comm time (%) = 0.0012815 (2.84367)
|
|
Outpt time (%) = 0.000732183 (1.62473)
|
|
Other time (%) = -0.169625 (-376.402)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205
|
|
2410 2342.2827 -2026.5166 -2026.5166 15404.262 -15404.262
|
|
2420 2382.5378 -2027.7681 -2027.7681 16163.446 -16163.446
|
|
2430 2438.3767 -2029.9317 -2029.9317 15993.87 -15993.87
|
|
2440 2426.9856 -2027.6728 -2027.6728 14792.91 -14792.91
|
|
2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355
|
|
Loop time of 0.118338 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355
|
|
2473 2401.5475 -2213.3003 -2213.3003 13119.015 -13119.015
|
|
Loop time of 0.0517192 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.55457908 -2213.28937295 -2213.30033868
|
|
Force two-norm initial, final = 71.9936 0.541834
|
|
Force max component initial, final = 7.17566 0.0693126
|
|
Final line search alpha, max atom move = 0.0625 0.00433204
|
|
Iterations, force evaluations = 23 45
|
|
|
|
Pair time (%) = 0.373235 (721.658)
|
|
Neigh time (%) = 0.00671148 (12.9768)
|
|
Comm time (%) = 0.00216556 (4.18714)
|
|
Outpt time (%) = 0.00106311 (2.05554)
|
|
Other time (%) = -0.331456 (-640.877)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14248 ave 14248 max 14248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14248
|
|
Ave neighs/atom = 27.8826
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355
|
|
2460 2468.118 -2027.564 -2027.564 15393.761 -15393.761
|
|
2470 2479.5826 -2027.0538 -2027.0538 17035.138 -17035.138
|
|
2480 2424.6189 -2022.344 -2022.344 17053.507 -17053.507
|
|
2490 2478.0671 -2024.9216 -2024.9216 16079.338 -16079.338
|
|
2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97
|
|
Loop time of 0.118074 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97
|
|
2524 2448.6081 -2213.2752 -2213.2752 13426.238 -13426.238
|
|
Loop time of 0.0536501 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.16465785 -2213.25972636 -2213.2751594
|
|
Force two-norm initial, final = 70.4487 0.521154
|
|
Force max component initial, final = 6.32576 0.0610667
|
|
Final line search alpha, max atom move = 0.0535503 0.00327014
|
|
Iterations, force evaluations = 24 46
|
|
|
|
Pair time (%) = 0.538805 (1004.29)
|
|
Neigh time (%) = 0.0100543 (18.7406)
|
|
Comm time (%) = 0.0030508 (5.68648)
|
|
Outpt time (%) = 0.00140381 (2.6166)
|
|
Other time (%) = -0.499663 (-931.337)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97
|
|
2510 2419.6839 -2019.5788 -2019.5788 17134.22 -17134.22
|
|
2520 2441.3292 -2020.4113 -2020.4113 15868.184 -15868.184
|
|
2530 2427.7202 -2018.9948 -2018.9948 13904.575 -13904.575
|
|
2540 2393.5055 -2016.2936 -2016.2936 12539.454 -12539.454
|
|
2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973
|
|
Loop time of 0.118708 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973
|
|
2573 2351.6029 -2213.2797 -2213.2797 12761.366 -12761.366
|
|
Loop time of 0.060082 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2013.09543797 -2213.26625594 -2213.27974746
|
|
Force two-norm initial, final = 71.6772 0.508499
|
|
Force max component initial, final = 5.7552 0.0429461
|
|
Final line search alpha, max atom move = 0.125 0.00536827
|
|
Iterations, force evaluations = 23 54
|
|
|
|
Pair time (%) = 0.712013 (1185.07)
|
|
Neigh time (%) = 0.0127316 (21.1903)
|
|
Comm time (%) = 0.00398016 (6.62455)
|
|
Outpt time (%) = 0.00173354 (2.88529)
|
|
Other time (%) = -0.670377 (-1115.77)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973
|
|
2560 2446.7302 -2018.9319 -2018.9319 15342.039 -15342.039
|
|
2570 2449.4004 -2018.6912 -2018.6912 16626.516 -16626.516
|
|
2580 2547.468 -2024.8695 -2024.8695 14714.628 -14714.628
|
|
2590 2509.6683 -2022.2435 -2022.2435 15376.083 -15376.083
|
|
2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918
|
|
Loop time of 0.118708 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918
|
|
2623 2463.9026 -2213.3012 -2213.3012 13537.908 -13537.908
|
|
Loop time of 0.0597332 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2019.26001831 -2213.2825459 -2213.30120329
|
|
Force two-norm initial, final = 71.1964 0.621621
|
|
Force max component initial, final = 6.1429 0.0583863
|
|
Final line search alpha, max atom move = 0.108326 0.00632478
|
|
Iterations, force evaluations = 23 54
|
|
|
|
Pair time (%) = 0.884166 (1480.19)
|
|
Neigh time (%) = 0.0160756 (26.9124)
|
|
Comm time (%) = 0.0049367 (8.26458)
|
|
Outpt time (%) = 0.00206041 (3.44936)
|
|
Other time (%) = -0.847505 (-1418.82)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918
|
|
2610 2480.416 -2020.469 -2020.469 17078.938 -17078.938
|
|
2620 2613.8435 -2029.5461 -2029.5461 15724.611 -15724.611
|
|
2630 2542.9404 -2025.4049 -2025.4049 15040.348 -15040.348
|
|
2640 2387.9624 -2015.8865 -2015.8865 14733.46 -14733.46
|
|
2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659
|
|
Loop time of 0.119931 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659
|
|
2673 2373.4167 -2213.3171 -2213.3171 12915.21 -12915.21
|
|
Loop time of 0.0547249 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2015.61862595 -2213.30411304 -2213.31710832
|
|
Force two-norm initial, final = 71.1767 0.405312
|
|
Force max component initial, final = 5.79656 0.055302
|
|
Final line search alpha, max atom move = 0.0625 0.00345638
|
|
Iterations, force evaluations = 23 47
|
|
|
|
Pair time (%) = 1.05188 (1922.13)
|
|
Neigh time (%) = 0.0200968 (36.7233)
|
|
Comm time (%) = 0.00589037 (10.7636)
|
|
Outpt time (%) = 0.0023942 (4.37497)
|
|
Other time (%) = -1.02554 (-1873.99)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659
|
|
2660 2450.5119 -2021.4083 -2021.4083 12045.631 -12045.631
|
|
2670 2402.5212 -2019.0102 -2019.0102 11713.128 -11713.128
|
|
2680 2409.6609 -2020.2761 -2020.2761 13747.184 -13747.184
|
|
2690 2470.8905 -2025.1855 -2025.1855 14895.557 -14895.557
|
|
2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094
|
|
Loop time of 0.119791 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094
|
|
2723 2419.8424 -2213.2557 -2213.2557 13230.277 -13230.277
|
|
Loop time of 0.0535741 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.79560195 -2213.23469415 -2213.25574206
|
|
Force two-norm initial, final = 69.9402 0.489319
|
|
Force max component initial, final = 7.23275 0.0613992
|
|
Final line search alpha, max atom move = 0.11057 0.00678891
|
|
Iterations, force evaluations = 23 47
|
|
|
|
Pair time (%) = 1.21971 (2276.67)
|
|
Neigh time (%) = 0.0228014 (42.5605)
|
|
Comm time (%) = 0.00677729 (12.6503)
|
|
Outpt time (%) = 0.00272226 (5.08131)
|
|
Other time (%) = -1.19843 (-2236.97)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14252 ave 14252 max 14252 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14252
|
|
Ave neighs/atom = 27.8904
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094
|
|
2710 2424.9859 -2024.1904 -2024.1904 13957.655 -13957.655
|
|
2720 2452.9126 -2027.1851 -2027.1851 14298.784 -14298.784
|
|
2730 2443.6315 -2027.852 -2027.852 15320.632 -15320.632
|
|
2740 2418.4716 -2027.5687 -2027.5687 15521.918 -15521.918
|
|
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
Loop time of 0.118788 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2774 2412.7887 -2213.2921 -2213.2921 13184.173 -13184.173
|
|
Loop time of 0.047528 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.63923407 -2213.27737535 -2213.29205334
|
|
Force two-norm initial, final = 67.8626 0.537818
|
|
Force max component initial, final = 5.9159 0.0716169
|
|
Final line search alpha, max atom move = 0.0625 0.00447606
|
|
Iterations, force evaluations = 24 39
|
|
|
|
Pair time (%) = 1.37918 (2901.83)
|
|
Neigh time (%) = 0.0268443 (56.4809)
|
|
Comm time (%) = 0.00764132 (16.0775)
|
|
Outpt time (%) = 0.00305557 (6.42899)
|
|
Other time (%) = -1.36919 (-2880.81)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2760 2340.4685 -2025.3124 -2025.3124 12959.615 -12959.615
|
|
2770 2272.766 -2022.1638 -2022.1638 11704.18 -11704.18
|
|
2780 2205.7774 -2018.82 -2018.82 12587.813 -12587.813
|
|
2790 2272.1053 -2023.994 -2023.994 13850.448 -13850.448
|
|
2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403
|
|
Loop time of 0.1188 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403
|
|
2820 2367.6808 -2210.2791 -2210.2791 13363.522 -13363.522
|
|
Loop time of 0.0493581 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2030.94467388 -2210.26025244 -2210.27913224
|
|
Force two-norm initial, final = 66.6779 0.825083
|
|
Force max component initial, final = 5.8678 0.110945
|
|
Final line search alpha, max atom move = 0.0431632 0.00478874
|
|
Iterations, force evaluations = 20 39
|
|
|
|
Pair time (%) = 1.54196 (3124.03)
|
|
Neigh time (%) = 0.0295391 (59.8465)
|
|
Comm time (%) = 0.00845671 (17.1334)
|
|
Outpt time (%) = 0.00338268 (6.85334)
|
|
Other time (%) = -1.53398 (-3107.86)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14226 ave 14226 max 14226 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14226
|
|
Ave neighs/atom = 27.8395
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2810 1.2293633e-10 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2820 1.3480216e-09 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2830 6.5852325e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
|
|
2840 3.5467304e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
|
|
2850 1.4091684e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
|
|
2860 6.9594762e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341
|
|
2870 3.0412185e-06 -2213.2818 -2213.2818 -3389.6264 3389.6264
|
|
2880 1.4596618e-05 -2213.287 -2213.287 -3388.9453 3388.9453
|
|
2890 3.1163323e-05 -2213.2999 -2213.2999 -3387.5726 3387.5726
|
|
2900 3.6041997e-05 -2213.3227 -2213.3227 -3384.7058 3384.7058
|
|
2910 1.8568935e-07 -2213.3239 -2213.3239 -3384.7468 3384.7468
|
|
2920 3.6920855e-06 -2213.3261 -2213.3261 -3384.5942 3384.5942
|
|
2930 9.4360846e-06 -2213.332 -2213.332 -3384.0101 3384.0101
|
|
2940 1.1710672e-08 -2213.3346 -2213.3346 -3383.7041 3383.7041
|
|
2950 6.0726996e-07 -2213.3349 -2213.3349 -3383.6743 3383.6743
|
|
2960 1.1429597e-07 -2213.3354 -2213.3354 -3383.6101 3383.6101
|
|
2970 4.5634608e-08 -2213.3355 -2213.3355 -3383.6009 3383.6009
|
|
2980 5.3141648e-07 -2213.3358 -2213.3358 -3383.5678 3383.5678
|
|
2990 1.5459803e-06 -2213.3366 -2213.3366 -3383.4724 3383.4724
|
|
3000 1.8362091e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
Loop time of 0.208154 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33724928 -2213.33724928
|
|
Force two-norm initial, final = 0.377272 0.0128535
|
|
Force max component initial, final = 0.037084 0.000961095
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.175401 (84.2648)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00164223 (0.788947)
|
|
Outpt time (%) = 0.00133729 (0.642452)
|
|
Other time (%) = 0.029774 (14.3038)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3010 1.4269833e-13 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3020 1.5647392e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3030 7.6441398e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3040 4.1183032e-11 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3050 1.6369583e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3060 8.1324471e-10 -2213.3372 -2213.3372 -3383.4082 3383.4082
|
|
3070 3.6429029e-09 -2213.3373 -2213.3373 -3383.4081 3383.4081
|
|
3080 2.3513179e-08 -2213.3373 -2213.3373 -3383.4074 3383.4074
|
|
3090 5.0934773e-08 -2213.3373 -2213.3373 -3383.4054 3383.4054
|
|
3100 1.1373396e-07 -2213.3373 -2213.3373 -3383.399 3383.399
|
|
3105 3.5240217e-09 -2213.3373 -2213.3373 -3383.3988 3383.3988
|
|
Loop time of 0.109677 on 1 procs for 105 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33724928 -2213.33734856 -2213.33734922
|
|
Force two-norm initial, final = 0.0128535 0.00683845
|
|
Force max component initial, final = 0.000961095 0.000532183
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 105 105
|
|
|
|
Pair time (%) = 0.0928924 (84.6963)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000862598 (0.786489)
|
|
Outpt time (%) = 0.000669003 (0.609975)
|
|
Other time (%) = 0.0152531 (13.9073)
|
|
|
|
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
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
|
|
1560 2432.8567 -2029.5459 -2029.5459 15515.221 -15515.221
|
|
1570 2445.7821 -2030.9457 -2030.9457 15217.446 -15217.446
|
|
1580 2351.6223 -2025.2149 -2025.2149 15697.092 -15697.092
|
|
1590 2464.4216 -2033.0777 -2033.0777 15198.406 -15198.406
|
|
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
|
|
Loop time of 0.119967 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
|
|
1621 2386.2043 -2213.3006 -2213.3006 13000.257 -13000.257
|
|
Loop time of 0.0486071 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.30721956 -2213.27949176 -2213.30055148
|
|
Force two-norm initial, final = 70.1572 0.56712
|
|
Force max component initial, final = 5.87302 0.0597908
|
|
Final line search alpha, max atom move = 0.0713105 0.00426371
|
|
Iterations, force evaluations = 21 42
|
|
|
|
Pair time (%) = 0.255383 (525.403)
|
|
Neigh time (%) = 0.00336194 (6.91656)
|
|
Comm time (%) = 0.00171733 (3.53308)
|
|
Outpt time (%) = 0.00100088 (2.05913)
|
|
Other time (%) = -0.212856 (-437.912)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
|
|
1610 2284.3064 -2021.8551 -2021.8551 16366.272 -16366.272
|
|
1620 2429.5725 -2031.5719 -2031.5719 15962.735 -15962.735
|
|
1630 2450.3557 -2033.0559 -2033.0559 16762.545 -16762.545
|
|
1640 2400.3639 -2029.8965 -2029.8965 16727.129 -16727.129
|
|
1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683
|
|
Loop time of 0.118906 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683
|
|
1670 2390.0281 -2213.2899 -2213.2899 13028.936 -13028.936
|
|
Loop time of 0.048043 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.32395751 -2213.26864127 -2213.2898737
|
|
Force two-norm initial, final = 70.828 0.437271
|
|
Force max component initial, final = 7.22526 0.0416374
|
|
Final line search alpha, max atom move = 0.0625 0.00260234
|
|
Iterations, force evaluations = 20 40
|
|
|
|
Pair time (%) = 0.416301 (866.517)
|
|
Neigh time (%) = 0.00671577 (13.9787)
|
|
Comm time (%) = 0.00256252 (5.33381)
|
|
Outpt time (%) = 0.00133109 (2.77062)
|
|
Other time (%) = -0.378867 (-788.6)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1660 1.903963e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1670 2.0876312e-09 -2213.2368 -2213.2368 -3396.254 3396.254
|
|
1680 1.0194705e-08 -2213.2368 -2213.2368 -3396.251 3396.251
|
|
1690 5.4829206e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
|
|
1700 2.1615708e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
|
|
1710 1.0380727e-06 -2213.2374 -2213.2374 -3395.8737 3395.8737
|
|
1720 3.9163901e-06 -2213.2391 -2213.2391 -3394.8714 3394.8714
|
|
1730 1.8245859e-05 -2213.2466 -2213.2466 -3391.2506 3391.2506
|
|
1740 5.1140656e-05 -2213.267 -2213.267 -3390.7185 3390.7185
|
|
1750 0.00011025713 -2213.3181 -2213.3181 -3385.937 3385.937
|
|
1760 7.5081242e-07 -2213.3358 -2213.3358 -3382.9795 3382.9795
|
|
1770 2.8543842e-07 -2213.3361 -2213.3361 -3384.0556 3384.0556
|
|
1780 1.0407357e-06 -2213.3367 -2213.3367 -3383.7481 3383.7481
|
|
1790 4.4975218e-08 -2213.3372 -2213.3372 -3382.7597 3382.7597
|
|
1800 1.6785065e-08 -2213.3372 -2213.3372 -3383.5911 3383.5911
|
|
1810 1.1847012e-07 -2213.3373 -2213.3373 -3383.5169 3383.5169
|
|
1820 1.6834982e-07 -2213.3374 -2213.3374 -3383.7469 3383.7469
|
|
1824 1.1031129e-08 -2213.3374 -2213.3374 -3383.4561 3383.4561
|
|
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 =
|
|
-2213.23675492 -2213.33736486 -2213.33736633
|
|
Force two-norm initial, final = 0.469509 0.00607802
|
|
Force max component initial, final = 0.0569166 0.000699856
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.153007 (87.5778)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00144482 (0.82698)
|
|
Outpt time (%) = 0.00112128 (0.641796)
|
|
Other time (%) = 0.0191367 (10.9534)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1824 0 -2213.3374 -2213.3374 -3383.4561 3383.4561
|
|
1825 2.5873246e-16 -2213.3374 -2213.3374 -3383.4561 3383.4561
|
|
Loop time of 0.00213909 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736633 -2213.33736633 -2213.33736633
|
|
Force two-norm initial, final = 0.00607802 0.00607802
|
|
Force max component initial, final = 0.000699856 0.000699856
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018599 (86.9483)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.746768)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000263214 (12.3049)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
|
|
1660 2457.8922 -2033.1482 -2033.1482 15143.057 -15143.057
|
|
1670 2341.7395 -2025.5966 -2025.5966 15576.104 -15576.104
|
|
1680 2431.5237 -2031.6028 -2031.6028 15055.709 -15055.709
|
|
1690 2414.3253 -2030.5441 -2030.5441 15320.409 -15320.409
|
|
1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829
|
|
Loop time of 0.119928 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829
|
|
1722 2311.3561 -2213.2585 -2213.2585 12484.592 -12484.592
|
|
Loop time of 0.0499082 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2023.83160551 -2213.24444733 -2213.25854858
|
|
Force two-norm initial, final = 71.6921 0.815971
|
|
Force max component initial, final = 5.92759 0.0815166
|
|
Final line search alpha, max atom move = 0.0384873 0.00313735
|
|
Iterations, force evaluations = 22 43
|
|
|
|
Pair time (%) = 0.165594 (331.798)
|
|
Neigh time (%) = 0.00334597 (6.70425)
|
|
Comm time (%) = 0.000887394 (1.77805)
|
|
Outpt time (%) = 0.000329256 (0.659724)
|
|
Other time (%) = -0.120249 (-240.94)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829
|
|
1710 2327.1274 -2024.8466 -2024.8466 17787.638 -17787.638
|
|
1720 2452.1035 -2032.9925 -2032.9925 17327.297 -17327.297
|
|
1730 2484.627 -2035.0927 -2035.0927 15897.289 -15897.289
|
|
1740 2443.988 -2032.4698 -2032.4698 15755.857 -15755.857
|
|
1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697
|
|
Loop time of 0.118259 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697
|
|
1770 2449.9102 -2213.3036 -2213.3036 13438.278 -13438.278
|
|
Loop time of 0.0469041 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2033.00034797 -2213.2910209 -2213.30360857
|
|
Force two-norm initial, final = 71.4673 0.485909
|
|
Force max component initial, final = 6.95511 0.043725
|
|
Final line search alpha, max atom move = 0.0625 0.00273281
|
|
Iterations, force evaluations = 20 41
|
|
|
|
Pair time (%) = 0.325403 (693.762)
|
|
Neigh time (%) = 0.00605083 (12.9004)
|
|
Comm time (%) = 0.00170803 (3.64154)
|
|
Outpt time (%) = 0.000656366 (1.39938)
|
|
Other time (%) = -0.286914 (-611.703)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14216 ave 14216 max 14216 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14216
|
|
Ave neighs/atom = 27.82
|
|
Neighbor list builds = 1
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1760 1.9039634e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1770 2.0876371e-09 -2213.2368 -2213.2368 -3396.254 3396.254
|
|
1780 1.0194916e-08 -2213.2368 -2213.2368 -3396.251 3396.251
|
|
1790 5.4834453e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
|
|
1800 2.1626292e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
|
|
1810 1.0401416e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735
|
|
1820 3.9577799e-06 -2213.2391 -2213.2391 -3394.8678 3394.8678
|
|
1830 1.9123946e-05 -2213.2467 -2213.2467 -3391.212 3391.212
|
|
1840 4.9699994e-05 -2213.2672 -2213.2672 -3390.6797 3390.6797
|
|
1850 0.00010493025 -2213.3173 -2213.3173 -3385.7005 3385.7005
|
|
1860 1.0306269e-06 -2213.3355 -2213.3355 -3382.7925 3382.7925
|
|
1870 3.6143716e-07 -2213.3359 -2213.3359 -3384.1133 3384.1133
|
|
1880 1.0673424e-06 -2213.3365 -2213.3365 -3383.6861 3383.6861
|
|
1890 6.8612814e-08 -2213.3371 -2213.3371 -3382.6491 3382.6491
|
|
1900 2.4668386e-08 -2213.3371 -2213.3371 -3383.647 3383.647
|
|
1910 1.5418502e-07 -2213.3372 -2213.3372 -3383.5168 3383.5168
|
|
1920 7.0967248e-09 -2213.3373 -2213.3373 -3383.2557 3383.2557
|
|
1929 5.0047043e-08 -2213.3373 -2213.3373 -3383.4237 3383.4237
|
|
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 =
|
|
-2213.23675492 -2213.33731089 -2213.33731672
|
|
Force two-norm initial, final = 0.469509 0.00928034
|
|
Force max component initial, final = 0.0569166 0.000637617
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 179 179
|
|
|
|
Pair time (%) = 0.157561 (86.9721)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145698 (0.804239)
|
|
Outpt time (%) = 0.00113535 (0.626703)
|
|
Other time (%) = 0.0210092 (11.5969)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1929 0 -2213.3373 -2213.3373 -3383.4237 3383.4237
|
|
1930 6.0319044e-16 -2213.3373 -2213.3373 -3383.4237 3383.4237
|
|
Loop time of 0.00228596 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33731672 -2213.33731672 -2213.33731672
|
|
Force two-norm initial, final = 0.00928034 0.00928034
|
|
Force max component initial, final = 0.000637617 0.000637617
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00199676 (87.3488)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.646642)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00027442 (12.0046)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829
|
|
1760 2411.7256 -2030.5721 -2030.5721 15298.126 -15298.126
|
|
1770 2427.4989 -2031.7513 -2031.7513 15007.168 -15007.168
|
|
1780 2336.4016 -2025.8714 -2025.8714 15508.871 -15508.871
|
|
1790 2450.5915 -2033.522 -2033.522 15065.026 -15065.026
|
|
1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814
|
|
Loop time of 0.120224 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814
|
|
1821 2377.776 -2213.225 -2213.225 12932.656 -12932.656
|
|
Loop time of 0.0477569 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.85780038 -2213.20446898 -2213.22499981
|
|
Force two-norm initial, final = 70.0507 0.766218
|
|
Force max component initial, final = 5.86171 0.0646529
|
|
Final line search alpha, max atom move = 0.125 0.00808161
|
|
Iterations, force evaluations = 21 41
|
|
|
|
Pair time (%) = 0.163896 (343.189)
|
|
Neigh time (%) = 0.00335193 (7.01873)
|
|
Comm time (%) = 0.000872374 (1.8267)
|
|
Outpt time (%) = 0.000339031 (0.70991)
|
|
Other time (%) = -0.120703 (-252.744)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814
|
|
1810 2280.5255 -2022.5437 -2022.5437 16310.606 -16310.606
|
|
1820 2426.5268 -2032.1828 -2032.1828 15956.302 -15956.302
|
|
1830 2447.9911 -2033.6036 -2033.6036 16773.927 -16773.927
|
|
1840 2399.4198 -2030.4684 -2030.4684 16731.534 -16731.534
|
|
1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83
|
|
Loop time of 0.118837 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83
|
|
1874 2387.8661 -2213.2926 -2213.2926 13011.851 -13011.851
|
|
Loop time of 0.0648201 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.78209659 -2213.28164464 -2213.29255922
|
|
Force two-norm initial, final = 70.8063 0.34231
|
|
Force max component initial, final = 7.2201 0.0293883
|
|
Final line search alpha, max atom move = 0.0625 0.00183677
|
|
Iterations, force evaluations = 24 59
|
|
|
|
Pair time (%) = 0.341204 (526.387)
|
|
Neigh time (%) = 0.00669599 (10.3301)
|
|
Comm time (%) = 0.00185919 (2.86823)
|
|
Outpt time (%) = 0.00067091 (1.03503)
|
|
Other time (%) = -0.28561 (-440.62)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1860 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1870 2.0876345e-09 -2213.2368 -2213.2368 -3396.254 3396.254
|
|
1880 1.0194825e-08 -2213.2368 -2213.2368 -3396.251 3396.251
|
|
1890 5.4832179e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
|
|
1900 2.1621702e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
|
|
1910 1.0392416e-06 -2213.2374 -2213.2374 -3395.8736 3395.8736
|
|
1920 3.9395184e-06 -2213.2391 -2213.2391 -3394.8694 3394.8694
|
|
1930 1.8703107e-05 -2213.2466 -2213.2466 -3391.2295 3391.2295
|
|
1940 4.9398308e-05 -2213.267 -2213.267 -3390.6862 3390.6862
|
|
1950 0.00010702586 -2213.3173 -2213.3173 -3385.8128 3385.8128
|
|
1960 7.887472e-07 -2213.3357 -2213.3357 -3382.9385 3382.9385
|
|
1970 2.9907171e-07 -2213.3361 -2213.3361 -3384.0597 3384.0597
|
|
1980 9.8466038e-07 -2213.3366 -2213.3366 -3383.6888 3383.6888
|
|
1990 4.5863806e-08 -2213.3371 -2213.3371 -3382.7848 3382.7848
|
|
2000 1.8974572e-08 -2213.3372 -2213.3372 -3383.6009 3383.6009
|
|
2010 1.3627621e-07 -2213.3372 -2213.3372 -3383.5114 3383.5114
|
|
2020 2.2113328e-07 -2213.3374 -2213.3374 -3383.7702 3383.7702
|
|
2024 1.2684427e-08 -2213.3374 -2213.3374 -3383.4594 3383.4594
|
|
Loop time of 0.173933 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23675492 -2213.33735748 -2213.33735919
|
|
Force two-norm initial, final = 0.469509 0.00671943
|
|
Force max component initial, final = 0.0569166 0.000749331
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.153194 (88.0764)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00142145 (0.817241)
|
|
Outpt time (%) = 0.00113487 (0.652477)
|
|
Other time (%) = 0.0181828 (10.4539)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2024 0 -2213.3374 -2213.3374 -3383.4594 3383.4594
|
|
2025 3.1622124e-16 -2213.3374 -2213.3374 -3383.4594 3383.4594
|
|
Loop time of 0.00217009 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735919 -2213.33735919 -2213.33735919
|
|
Force two-norm initial, final = 0.00671943 0.00671943
|
|
Force max component initial, final = 0.000749331 0.000749331
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185919 (85.6735)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.747089)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000294685 (13.5794)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814
|
|
1860 2447.4823 -2033.5566 -2033.5566 15038.521 -15038.521
|
|
1870 2331.9073 -2026.0522 -2026.0522 15453.005 -15453.005
|
|
1880 2421.2482 -2032.052 -2032.052 14935.793 -14935.793
|
|
1890 2403.9394 -2031.0127 -2031.0127 15217.039 -15217.039
|
|
1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09
|
|
Loop time of 0.119853 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09
|
|
1923 2302.8305 -2213.2965 -2213.2965 12429.37 -12429.37
|
|
Loop time of 0.0533531 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.45669049 -2213.27851044 -2213.2964945
|
|
Force two-norm initial, final = 71.575 0.357867
|
|
Force max component initial, final = 5.92584 0.0418036
|
|
Final line search alpha, max atom move = 0.0625 0.00261273
|
|
Iterations, force evaluations = 23 47
|
|
|
|
Pair time (%) = 0.168885 (316.543)
|
|
Neigh time (%) = 0.00335002 (6.27896)
|
|
Comm time (%) = 0.000916243 (1.71732)
|
|
Outpt time (%) = 0.00032711 (0.613105)
|
|
Other time (%) = -0.120126 (-225.152)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09
|
|
1910 2320.3279 -2025.6183 -2025.6183 17702.373 -17702.373
|
|
1920 2445.673 -2033.8041 -2033.8041 17265.969 -17265.969
|
|
1930 2478.3168 -2035.9067 -2035.9067 15877.618 -15877.618
|
|
1940 2438.1402 -2033.3005 -2033.3005 15744.474 -15744.474
|
|
1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265
|
|
Loop time of 0.118148 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265
|
|
1969 2443.9157 -2213.2225 -2213.2225 13389.436 -13389.436
|
|
Loop time of 0.0456581 on 1 procs for 19 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2033.81119532 -2213.20121213 -2213.2224704
|
|
Force two-norm initial, final = 71.3662 0.501521
|
|
Force max component initial, final = 6.95342 0.0467143
|
|
Final line search alpha, max atom move = 0.0625 0.00291965
|
|
Iterations, force evaluations = 19 39
|
|
|
|
Pair time (%) = 0.326685 (715.503)
|
|
Neigh time (%) = 0.00669074 (14.654)
|
|
Comm time (%) = 0.00174856 (3.82969)
|
|
Outpt time (%) = 0.000663042 (1.45219)
|
|
Other time (%) = -0.290129 (-635.438)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1960 1.9039629e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1970 2.0876288e-09 -2213.2368 -2213.2368 -3396.254 3396.254
|
|
1980 1.019462e-08 -2213.2368 -2213.2368 -3396.251 3396.251
|
|
1990 5.4827107e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
|
|
2000 2.1611455e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
|
|
2010 1.0372239e-06 -2213.2374 -2213.2374 -3395.8738 3395.8738
|
|
2020 3.8979393e-06 -2213.2391 -2213.2391 -3394.8729 3394.8729
|
|
2030 1.7640354e-05 -2213.2465 -2213.2465 -3391.272 3391.272
|
|
2040 4.7824272e-05 -2213.2664 -2213.2664 -3390.6834 3390.6834
|
|
2050 0.00011408507 -2213.3174 -2213.3174 -3386.0108 3386.0108
|
|
2060 5.8304847e-07 -2213.336 -2213.336 -3383.4363 3383.4363
|
|
2070 2.4811557e-07 -2213.3363 -2213.3363 -3383.8999 3383.8999
|
|
2080 8.3783012e-07 -2213.3368 -2213.3368 -3383.6359 3383.6359
|
|
2090 3.6039395e-08 -2213.3372 -2213.3372 -3383.1901 3383.1901
|
|
2100 1.555992e-08 -2213.3372 -2213.3372 -3383.48 3383.48
|
|
2110 1.0086457e-07 -2213.3373 -2213.3373 -3383.4487 3383.4487
|
|
2120 1.4625817e-07 -2213.3374 -2213.3374 -3383.5605 3383.5605
|
|
2124 2.6194154e-08 -2213.3374 -2213.3374 -3383.4251 3383.4251
|
|
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 =
|
|
-2213.23675492 -2213.33736928 -2213.33737213
|
|
Force two-norm initial, final = 0.469509 0.00548597
|
|
Force max component initial, final = 0.0569166 0.000492332
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.153204 (87.9083)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140524 (0.806326)
|
|
Outpt time (%) = 0.00114179 (0.655157)
|
|
Other time (%) = 0.0185261 (10.6303)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2124 0 -2213.3374 -2213.3374 -3383.4251 3383.4251
|
|
2125 2.107815e-16 -2213.3374 -2213.3374 -3383.4251 3383.4251
|
|
Loop time of 0.00216198 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737213 -2213.33737213 -2213.33737213
|
|
Force two-norm initial, final = 0.00548597 0.00548597
|
|
Force max component initial, final = 0.000492332 0.000492332
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001858 (85.9396)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.782973)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000287056 (13.2775)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09
|
|
1960 2400.945 -2031.0452 -2031.0452 15191.339 -15191.339
|
|
1970 2416.7411 -2032.2223 -2032.2223 14880.966 -14880.966
|
|
1980 2325.9521 -2026.3622 -2026.3622 15377.977 -15377.977
|
|
1990 2439.574 -2033.9741 -2033.9741 14953.79 -14953.79
|
|
2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568
|
|
Loop time of 0.119695 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568
|
|
2022 2369.0808 -2213.3101 -2213.3101 12888.062 -12888.062
|
|
Loop time of 0.053972 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.45917149 -2213.29018291 -2213.31007118
|
|
Force two-norm initial, final = 69.9367 0.57032
|
|
Force max component initial, final = 5.8497 0.058198
|
|
Final line search alpha, max atom move = 0.0304131 0.00176998
|
|
Iterations, force evaluations = 22 48
|
|
|
|
Pair time (%) = 0.169344 (313.763)
|
|
Neigh time (%) = 0.00335598 (6.218)
|
|
Comm time (%) = 0.000915289 (1.69586)
|
|
Outpt time (%) = 0.000338316 (0.626836)
|
|
Other time (%) = -0.119982 (-222.303)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568
|
|
2010 2274.3731 -2023.3108 -2023.3108 16235.264 -16235.264
|
|
2020 2420.6003 -2032.9588 -2032.9588 15916.604 -15916.604
|
|
2030 2442.3604 -2034.3825 -2034.3825 16744.074 -16744.074
|
|
2040 2394.955 -2031.3011 -2031.3011 16698.837 -16698.837
|
|
2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987
|
|
Loop time of 0.118698 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987
|
|
2074 2382.7573 -2213.3054 -2213.3054 12975.89 -12975.89
|
|
Loop time of 0.0628211 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2030.54371386 -2213.2937659 -2213.30543095
|
|
Force two-norm initial, final = 70.7404 0.444117
|
|
Force max component initial, final = 7.21072 0.041327
|
|
Final line search alpha, max atom move = 0.125 0.00516587
|
|
Iterations, force evaluations = 24 57
|
|
|
|
Pair time (%) = 0.344532 (548.434)
|
|
Neigh time (%) = 0.00671005 (10.6812)
|
|
Comm time (%) = 0.00187922 (2.99137)
|
|
Outpt time (%) = 0.00066638 (1.06076)
|
|
Other time (%) = -0.290967 (-463.167)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
2060 1.9039635e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
2070 2.0876381e-09 -2213.2368 -2213.2368 -3396.254 3396.254
|
|
2080 1.019495e-08 -2213.2368 -2213.2368 -3396.251 3396.251
|
|
2090 5.4835292e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
|
|
2100 2.1627989e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
|
|
2110 1.040477e-06 -2213.2374 -2213.2374 -3395.8734 3395.8734
|
|
2120 3.9648533e-06 -2213.2391 -2213.2391 -3394.8672 3394.8672
|
|
2130 1.9340743e-05 -2213.2467 -2213.2467 -3391.2044 3391.2044
|
|
2140 4.9401663e-05 -2213.2673 -2213.2673 -3390.6728 3390.6728
|
|
2150 0.00010344079 -2213.317 -2213.317 -3385.6754 3385.6754
|
|
2160 5.8572071e-07 -2213.336 -2213.336 -3382.8197 3382.8197
|
|
2170 3.0284212e-07 -2213.3364 -2213.3364 -3383.8484 3383.8484
|
|
2180 1.0683548e-06 -2213.3369 -2213.3369 -3383.7818 3383.7818
|
|
2190 2.2235812e-08 -2213.3372 -2213.3372 -3383.7982 3383.7982
|
|
2200 2.3548547e-08 -2213.3373 -2213.3373 -3383.3297 3383.3297
|
|
2210 1.1713194e-07 -2213.3374 -2213.3374 -3383.3208 3383.3208
|
|
2216 7.0211395e-09 -2213.3374 -2213.3374 -3383.4005 3383.4005
|
|
Loop time of 0.166265 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23675492 -2213.33737631 -2213.33737746
|
|
Force two-norm initial, final = 0.469509 0.00731057
|
|
Force max component initial, final = 0.0569166 0.000908119
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.145977 (87.7977)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013721 (0.825248)
|
|
Outpt time (%) = 0.00106764 (0.642131)
|
|
Other time (%) = 0.0178485 (10.735)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2216 0 -2213.3374 -2213.3374 -3383.4005 3383.4005
|
|
2217 3.7430736e-16 -2213.3374 -2213.3374 -3383.4005 3383.4005
|
|
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 =
|
|
-2213.33737746 -2213.33737746 -2213.33737746
|
|
Force two-norm initial, final = 0.00731057 0.00731057
|
|
Force max component initial, final = 0.000908119 0.000908119
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018599 (86.958)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.757998)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000262737 (12.284)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683
|
|
1660 2430.6218 -2032.0412 -2032.0412 15070.421 -15070.421
|
|
1670 2503.7159 -2036.9794 -2036.9794 16718.155 -16718.155
|
|
1680 2342.8833 -2026.5699 -2026.5699 18966.522 -18966.522
|
|
1690 2340.7096 -2026.6161 -2026.6161 16238.534 -16238.534
|
|
1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348
|
|
Loop time of 0.117969 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348
|
|
1723 2421.9806 -2213.3092 -2213.3092 13252.501 -13252.501
|
|
Loop time of 0.0565288 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2032.11333328 -2213.29060572 -2213.30923978
|
|
Force two-norm initial, final = 68.5168 0.621404
|
|
Force max component initial, final = 6.04335 0.0605262
|
|
Final line search alpha, max atom move = 0.0445273 0.00269507
|
|
Iterations, force evaluations = 23 51
|
|
|
|
Pair time (%) = 0.170827 (302.194)
|
|
Neigh time (%) = 0.0026803 (4.74148)
|
|
Comm time (%) = 0.000931025 (1.64699)
|
|
Outpt time (%) = 0.000323772 (0.572757)
|
|
Other time (%) = -0.118233 (-209.156)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348
|
|
1710 2355.2348 -2027.8729 -2027.8729 14714.822 -14714.822
|
|
1720 2283.5089 -2023.2325 -2023.2325 15290.299 -15290.299
|
|
1730 2409.3666 -2031.5452 -2031.5452 13833.31 -13833.31
|
|
1740 2369.0549 -2028.8513 -2028.8513 14264.424 -14264.424
|
|
1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719
|
|
Loop time of 0.118458 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719
|
|
1771 2363.7315 -2213.2594 -2213.2594 12826.381 -12826.381
|
|
Loop time of 0.0465422 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.44086333 -2213.24582317 -2213.25937666
|
|
Force two-norm initial, final = 70.3315 0.561186
|
|
Force max component initial, final = 6.79203 0.0997459
|
|
Final line search alpha, max atom move = 0.0625 0.00623412
|
|
Iterations, force evaluations = 21 39
|
|
|
|
Pair time (%) = 0.329778 (708.558)
|
|
Neigh time (%) = 0.0060463 (12.991)
|
|
Comm time (%) = 0.00176811 (3.79895)
|
|
Outpt time (%) = 0.000655174 (1.4077)
|
|
Other time (%) = -0.291706 (-626.756)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719
|
|
1760 2399.9015 -2030.7188 -2030.7188 14209.171 -14209.171
|
|
1770 2380.3942 -2029.3034 -2029.3034 15269.807 -15269.807
|
|
1780 2328.377 -2025.7041 -2025.7041 15644.733 -15644.733
|
|
1790 2256.2506 -2020.668 -2020.668 15331.131 -15331.131
|
|
1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231
|
|
Loop time of 0.118238 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231
|
|
1823 2286.6321 -2213.3003 -2213.3003 12320.041 -12320.041
|
|
Loop time of 0.0522258 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.1911213 -2213.28747089 -2213.30026106
|
|
Force two-norm initial, final = 72.3806 0.454541
|
|
Force max component initial, final = 6.44756 0.0590018
|
|
Final line search alpha, max atom move = 0.0625 0.00368761
|
|
Iterations, force evaluations = 23 45
|
|
|
|
Pair time (%) = 0.494059 (946.006)
|
|
Neigh time (%) = 0.0093925 (17.9844)
|
|
Comm time (%) = 0.00266123 (5.09562)
|
|
Outpt time (%) = 0.000982285 (1.88084)
|
|
Other time (%) = -0.45487 (-870.967)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231
|
|
1810 2516.1403 -2036.6711 -2036.6711 13992.511 -13992.511
|
|
1820 2514.444 -2035.9109 -2035.9109 15059.668 -15059.668
|
|
1830 2374.0916 -2026.1254 -2026.1254 17677.668 -17677.668
|
|
1840 2387.0208 -2026.4213 -2026.4213 18549.93 -18549.93
|
|
1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524
|
|
Loop time of 0.119321 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524
|
|
1873 2493.3742 -2213.2857 -2213.2857 13736.047 -13736.047
|
|
Loop time of 0.04983 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2032.81938242 -2213.27954357 -2213.28569783
|
|
Force two-norm initial, final = 70.2237 0.33614
|
|
Force max component initial, final = 6.57048 0.0352185
|
|
Final line search alpha, max atom move = 0.0625 0.00220116
|
|
Iterations, force evaluations = 23 43
|
|
|
|
Pair time (%) = 0.657042 (1318.57)
|
|
Neigh time (%) = 0.0127466 (25.5801)
|
|
Comm time (%) = 0.00354171 (7.10759)
|
|
Outpt time (%) = 0.0013144 (2.63777)
|
|
Other time (%) = -0.624815 (-1253.89)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.2899 -2213.2899 -3385.937 3385.937
|
|
1860 1.6514744e-10 -2213.2899 -2213.2899 -3385.937 3385.937
|
|
1870 1.810795e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369
|
|
1880 8.8430659e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363
|
|
1890 4.7566178e-08 -2213.2899 -2213.2899 -3385.933 3385.933
|
|
1900 1.8763942e-07 -2213.29 -2213.29 -3385.9211 3385.9211
|
|
1910 9.0332884e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613
|
|
1920 3.4421539e-06 -2213.2919 -2213.2919 -3385.6608 3385.6608
|
|
1930 1.6242261e-05 -2213.2984 -2213.2984 -3384.9454 3384.9454
|
|
1940 3.3232148e-05 -2213.312 -2213.312 -3385.3077 3385.3077
|
|
1950 3.9947048e-05 -2213.3304 -2213.3304 -3384.3366 3384.3366
|
|
1960 1.0057623e-06 -2213.3354 -2213.3354 -3383.2017 3383.2017
|
|
1970 3.84032e-07 -2213.3359 -2213.3359 -3383.6381 3383.6381
|
|
1980 1.3130622e-06 -2213.3366 -2213.3366 -3383.6664 3383.6664
|
|
1990 4.3668778e-08 -2213.3371 -2213.3371 -3383.5033 3383.5033
|
|
2000 2.1392306e-07 -2213.3373 -2213.3373 -3383.3218 3383.3218
|
|
2010 3.8967906e-08 -2213.3373 -2213.3373 -3383.508 3383.508
|
|
2020 1.0224324e-07 -2213.3373 -2213.3373 -3383.417 3383.417
|
|
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 =
|
|
-2213.2898737 -2213.33733952 -2213.33734785
|
|
Force two-norm initial, final = 0.437271 0.00828505
|
|
Force max component initial, final = 0.0416374 0.000614836
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.150541 (87.1274)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143886 (0.832754)
|
|
Outpt time (%) = 0.00106788 (0.618045)
|
|
Other time (%) = 0.0197349 (11.4218)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2020 0 -2213.3373 -2213.3373 -3383.417 3383.417
|
|
2021 4.807472e-16 -2213.3373 -2213.3373 -3383.417 3383.417
|
|
Loop time of 0.00216794 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734785 -2213.33734785 -2213.33734785
|
|
Force two-norm initial, final = 0.00828505 0.00828505
|
|
Force max component initial, final = 0.000614836 0.000614836
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186491 (86.0222)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.835808)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00028491 (13.142)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231
|
|
1860 2270.7687 -2020.4887 -2020.4887 15461.761 -15461.761
|
|
1870 2350.5295 -2024.8607 -2024.8607 15926.463 -15926.463
|
|
1880 2410.9378 -2027.805 -2027.805 15633.797 -15633.797
|
|
1890 2440.0566 -2028.6207 -2028.6207 14640.487 -14640.487
|
|
1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223
|
|
Loop time of 0.1183 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223
|
|
1921 2408.1289 -2213.2868 -2213.2868 13148.728 -13148.728
|
|
Loop time of 0.043854 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.41346067 -2213.27627176 -2213.28679873
|
|
Force two-norm initial, final = 70.9215 0.380043
|
|
Force max component initial, final = 6.85083 0.0378064
|
|
Final line search alpha, max atom move = 0.0625 0.0023629
|
|
Iterations, force evaluations = 21 36
|
|
|
|
Pair time (%) = 0.158739 (361.971)
|
|
Neigh time (%) = 0.0026691 (6.08632)
|
|
Comm time (%) = 0.000801325 (1.82726)
|
|
Outpt time (%) = 0.000326633 (0.74482)
|
|
Other time (%) = -0.118682 (-270.63)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223
|
|
1910 2417.5931 -2024.9351 -2024.9351 14764.757 -14764.757
|
|
1920 2465.6038 -2027.0028 -2027.0028 14269.743 -14269.743
|
|
1930 2337.7412 -2017.5036 -2017.5036 15707.132 -15707.132
|
|
1940 2413.0799 -2021.4177 -2021.4177 15047.531 -15047.531
|
|
1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543
|
|
Loop time of 0.118789 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543
|
|
1972 2488.7165 -2213.3074 -2213.3074 13712.13 -13712.13
|
|
Loop time of 0.050833 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.29976415 -2213.28679156 -2213.30742359
|
|
Force two-norm initial, final = 69.3861 0.415291
|
|
Force max component initial, final = 5.98027 0.0463028
|
|
Final line search alpha, max atom move = 0.0624888 0.00289341
|
|
Iterations, force evaluations = 22 44
|
|
|
|
Pair time (%) = 0.322252 (633.942)
|
|
Neigh time (%) = 0.00602746 (11.8574)
|
|
Comm time (%) = 0.00166035 (3.26628)
|
|
Outpt time (%) = 0.000649452 (1.27762)
|
|
Other time (%) = -0.279756 (-550.343)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543
|
|
1960 2407.9372 -2018.9818 -2018.9818 16854.634 -16854.634
|
|
1970 2408.1564 -2018.0652 -2018.0652 19915.811 -19915.811
|
|
1980 2582.4595 -2028.6739 -2028.6739 17634.398 -17634.398
|
|
1990 2508.466 -2023.0805 -2023.0805 15503.902 -15503.902
|
|
2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546
|
|
Loop time of 0.118843 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546
|
|
2023 2467.7271 -2213.2932 -2213.2932 13559.315 -13559.315
|
|
Loop time of 0.0585849 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2019.8902712 -2213.28280962 -2213.29315571
|
|
Force two-norm initial, final = 72.1032 0.296747
|
|
Force max component initial, final = 7.43328 0.0246198
|
|
Final line search alpha, max atom move = 0.0625 0.00153874
|
|
Iterations, force evaluations = 23 51
|
|
|
|
Pair time (%) = 0.494113 (843.414)
|
|
Neigh time (%) = 0.00871444 (14.8749)
|
|
Comm time (%) = 0.00259066 (4.42205)
|
|
Outpt time (%) = 0.000975847 (1.6657)
|
|
Other time (%) = -0.447809 (-764.377)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546
|
|
2010 2483.0184 -2020.5024 -2020.5024 17348.724 -17348.724
|
|
2020 2531.0778 -2023.3856 -2023.3856 17561.842 -17561.842
|
|
2030 2544.0955 -2024.1485 -2024.1485 16636.978 -16636.978
|
|
2040 2362.6485 -2012.2225 -2012.2225 17158.256 -17158.256
|
|
2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25
|
|
Loop time of 0.119674 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25
|
|
2072 2448.7392 -2213.2819 -2213.2819 13438.611 -13438.611
|
|
Loop time of 0.0489049 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2017.96328699 -2213.25989865 -2213.28193621
|
|
Force two-norm initial, final = 71.7155 0.689328
|
|
Force max component initial, final = 6.22427 0.0833432
|
|
Final line search alpha, max atom move = 0.0894393 0.00745416
|
|
Iterations, force evaluations = 22 42
|
|
|
|
Pair time (%) = 0.656557 (1342.52)
|
|
Neigh time (%) = 0.0121086 (24.7594)
|
|
Comm time (%) = 0.00344777 (7.04995)
|
|
Outpt time (%) = 0.00130582 (2.67012)
|
|
Other time (%) = -0.624514 (-1277)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14252 ave 14252 max 14252 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14252
|
|
Ave neighs/atom = 27.8904
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2899 -2213.2899 -3385.937 3385.937
|
|
2060 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937
|
|
2070 1.8107954e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369
|
|
2080 8.8430809e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363
|
|
2090 4.7566553e-08 -2213.2899 -2213.2899 -3385.933 3385.933
|
|
2100 1.8764733e-07 -2213.29 -2213.29 -3385.9211 3385.9211
|
|
2110 9.035146e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613
|
|
2120 3.4486254e-06 -2213.2919 -2213.2919 -3385.6607 3385.6607
|
|
2130 1.6853139e-05 -2213.2984 -2213.2984 -3384.943 3384.943
|
|
2140 3.3503934e-05 -2213.3123 -2213.3123 -3385.3248 3385.3248
|
|
2150 3.7851313e-05 -2213.3302 -2213.3302 -3384.3261 3384.3261
|
|
2160 7.3650088e-07 -2213.3352 -2213.3352 -3383.0834 3383.0834
|
|
2170 4.2785461e-07 -2213.3359 -2213.3359 -3383.7292 3383.7292
|
|
2180 4.3780825e-08 -2213.3362 -2213.3362 -3383.4019 3383.4019
|
|
2190 5.7447725e-07 -2213.3365 -2213.3365 -3383.7478 3383.7478
|
|
2200 1.1762361e-06 -2213.3371 -2213.3371 -3383.4865 3383.4865
|
|
2210 5.5886645e-08 -2213.3373 -2213.3373 -3383.4034 3383.4034
|
|
2220 2.139849e-08 -2213.3373 -2213.3373 -3383.4727 3383.4727
|
|
2227 6.7830416e-08 -2213.3373 -2213.3373 -3383.4138 3383.4138
|
|
Loop time of 0.177604 on 1 procs for 177 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2898737 -2213.33733439 -2213.33734058
|
|
Force two-norm initial, final = 0.437271 0.00937128
|
|
Force max component initial, final = 0.0416374 0.000767416
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.155715 (87.6753)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00144672 (0.814579)
|
|
Outpt time (%) = 0.0011313 (0.636977)
|
|
Other time (%) = 0.0193112 (10.8732)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2227 0 -2213.3373 -2213.3373 -3383.4138 3383.4138
|
|
2228 6.1506944e-16 -2213.3373 -2213.3373 -3383.4138 3383.4138
|
|
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 =
|
|
-2213.33734058 -2213.33734058 -2213.33734058
|
|
Force two-norm initial, final = 0.00937128 0.00937128
|
|
Force max component initial, final = 0.000767416 0.000767416
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185394 (85.8657)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.684629)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000290394 (13.4496)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546
|
|
2060 2513.7176 -2023.023 -2023.023 15549.54 -15549.54
|
|
2070 2590.5506 -2028.3913 -2028.3913 17738.176 -17738.176
|
|
2080 2418.1741 -2017.5269 -2017.5269 20057.628 -20057.628
|
|
2090 2420.4171 -2018.2826 -2018.2826 16993.657 -16993.657
|
|
2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502
|
|
Loop time of 0.118626 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502
|
|
2123 2501.7554 -2213.2799 -2213.2799 13790.261 -13790.261
|
|
Loop time of 0.0560391 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.36661406 -2213.27024908 -2213.27985738
|
|
Force two-norm initial, final = 69.5579 0.578231
|
|
Force max component initial, final = 5.99545 0.051033
|
|
Final line search alpha, max atom move = 0.0625 0.00318956
|
|
Iterations, force evaluations = 23 50
|
|
|
|
Pair time (%) = 0.170993 (305.132)
|
|
Neigh time (%) = 0.0026865 (4.79398)
|
|
Comm time (%) = 0.00091815 (1.63841)
|
|
Outpt time (%) = 0.000326157 (0.582016)
|
|
Other time (%) = -0.118885 (-212.146)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502
|
|
2110 2425.0494 -2020.2354 -2020.2354 15165.619 -15165.619
|
|
2120 2347.7674 -2016.147 -2016.147 15790.95 -15790.95
|
|
2130 2473.8961 -2025.6393 -2025.6393 14288.891 -14288.891
|
|
2140 2420.7066 -2023.5224 -2023.5224 14731.117 -14731.117
|
|
2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996
|
|
Loop time of 0.118952 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996
|
|
2171 2407.9984 -2213.2883 -2213.2883 13151.927 -13151.927
|
|
Loop time of 0.043061 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.27963711 -2213.26702276 -2213.28828253
|
|
Force two-norm initial, final = 70.9817 0.374168
|
|
Force max component initial, final = 6.84558 0.0326368
|
|
Final line search alpha, max atom move = 0.0600734 0.0019606
|
|
Iterations, force evaluations = 21 35
|
|
|
|
Pair time (%) = 0.327042 (759.485)
|
|
Neigh time (%) = 0.00604248 (14.0324)
|
|
Comm time (%) = 0.00171661 (3.98647)
|
|
Outpt time (%) = 0.000656366 (1.52427)
|
|
Other time (%) = -0.292396 (-679.028)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996
|
|
2160 2434.9781 -2027.8644 -2027.8644 14512.448 -14512.448
|
|
2170 2399.7024 -2027.5185 -2027.5185 15425.932 -15425.932
|
|
2180 2335.592 -2025.2829 -2025.2829 15687.33 -15687.33
|
|
2190 2252.0894 -2021.5926 -2021.5926 15155.682 -15155.682
|
|
2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929
|
|
Loop time of 0.117961 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929
|
|
2223 2262.3784 -2213.2917 -2213.2917 12162.199 -12162.199
|
|
Loop time of 0.0537269 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2023.74855856 -2213.28080353 -2213.29166462
|
|
Force two-norm initial, final = 72.0617 0.365129
|
|
Force max component initial, final = 6.42505 0.0756744
|
|
Final line search alpha, max atom move = 0.0572181 0.00432995
|
|
Iterations, force evaluations = 23 47
|
|
|
|
Pair time (%) = 0.492582 (916.826)
|
|
Neigh time (%) = 0.00938153 (17.4615)
|
|
Comm time (%) = 0.00261593 (4.86894)
|
|
Outpt time (%) = 0.000979662 (1.82341)
|
|
Other time (%) = -0.451832 (-840.979)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929
|
|
2210 2471.6793 -2038.8416 -2038.8416 13618.169 -13618.169
|
|
2220 2462.6351 -2039.4697 -2039.4697 14551.187 -14551.187
|
|
2230 2317.4128 -2030.9418 -2030.9418 17048.896 -17048.896
|
|
2240 2320.8577 -2031.9339 -2031.9339 17924.694 -17924.694
|
|
2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215
|
|
Loop time of 0.118159 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215
|
|
2273 2421.3123 -2213.2572 -2213.2572 13254.153 -13254.153
|
|
Loop time of 0.0560269 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2039.13174945 -2213.23605626 -2213.25716335
|
|
Force two-norm initial, final = 69.1741 0.748959
|
|
Force max component initial, final = 6.45914 0.0606848
|
|
Final line search alpha, max atom move = 0.117343 0.00712093
|
|
Iterations, force evaluations = 23 50
|
|
|
|
Pair time (%) = 0.661226 (1180.19)
|
|
Neigh time (%) = 0.0120616 (21.5282)
|
|
Comm time (%) = 0.00352454 (6.2908)
|
|
Outpt time (%) = 0.00130534 (2.32985)
|
|
Other time (%) = -0.62209 (-1110.34)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2899 -2213.2899 -3385.937 3385.937
|
|
2260 1.6514739e-10 -2213.2899 -2213.2899 -3385.937 3385.937
|
|
2270 1.8107868e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369
|
|
2280 8.8427746e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363
|
|
2290 4.7558957e-08 -2213.2899 -2213.2899 -3385.933 3385.933
|
|
2300 1.8749411e-07 -2213.29 -2213.29 -3385.9212 3385.9212
|
|
2310 9.0051754e-07 -2213.2904 -2213.2904 -3385.8614 3385.8614
|
|
2320 3.3885449e-06 -2213.2919 -2213.2919 -3385.6619 3385.6619
|
|
2330 1.5445736e-05 -2213.2982 -2213.2982 -3384.9544 3384.9544
|
|
2340 4.0502931e-05 -2213.3125 -2213.3125 -3385.3593 3385.3593
|
|
2350 3.8868318e-05 -2213.3305 -2213.3305 -3384.4244 3384.4244
|
|
2360 1.0807153e-06 -2213.3353 -2213.3353 -3383.1417 3383.1417
|
|
2370 4.1861127e-07 -2213.3358 -2213.3358 -3383.6133 3383.6133
|
|
2380 1.5104318e-06 -2213.3366 -2213.3366 -3383.6956 3383.6956
|
|
2390 5.1799448e-08 -2213.3371 -2213.3371 -3383.515 3383.515
|
|
2400 2.321406e-07 -2213.3373 -2213.3373 -3383.2925 3383.2925
|
|
2410 3.8792917e-08 -2213.3373 -2213.3373 -3383.5183 3383.5183
|
|
2420 9.4028482e-08 -2213.3374 -2213.3374 -3383.3984 3383.3984
|
|
Loop time of 0.170925 on 1 procs for 170 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2898737 -2213.33734251 -2213.33735091
|
|
Force two-norm initial, final = 0.437271 0.00827041
|
|
Force max component initial, final = 0.0416374 0.000668958
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.149779 (87.6283)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141478 (0.827717)
|
|
Outpt time (%) = 0.00105548 (0.61751)
|
|
Other time (%) = 0.018676 (10.9264)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2420 0 -2213.3374 -2213.3374 -3383.3984 3383.3984
|
|
2421 4.7904989e-16 -2213.3374 -2213.3374 -3383.3984 3383.3984
|
|
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 =
|
|
-2213.33735091 -2213.33735091 -2213.33735091
|
|
Force two-norm initial, final = 0.00827041 0.00827041
|
|
Force max component initial, final = 0.000668958 0.000668958
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185299 (85.6702)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.749559)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000293732 (13.5802)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929
|
|
2260 2228.8767 -2021.8781 -2021.8781 14947.646 -14947.646
|
|
2270 2299.6764 -2026.6418 -2026.6418 15232.979 -15232.979
|
|
2280 2350.547 -2029.9561 -2029.9561 14837.757 -14837.757
|
|
2290 2371.7972 -2031.26 -2031.26 13827.385 -13827.385
|
|
2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565
|
|
Loop time of 0.11786 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565
|
|
2322 2340.7779 -2213.2915 -2213.2915 12696.132 -12696.132
|
|
Loop time of 0.049098 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.08713515 -2213.27357845 -2213.29152666
|
|
Force two-norm initial, final = 70.0608 0.813473
|
|
Force max component initial, final = 6.75232 0.140109
|
|
Final line search alpha, max atom move = 0.125 0.0175137
|
|
Iterations, force evaluations = 22 42
|
|
|
|
Pair time (%) = 0.163426 (332.856)
|
|
Neigh time (%) = 0.00266981 (5.43772)
|
|
Comm time (%) = 0.000860453 (1.75252)
|
|
Outpt time (%) = 0.000328064 (0.668182)
|
|
Other time (%) = -0.118186 (-240.714)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565
|
|
2310 2351.1074 -2029.5919 -2029.5919 14019.412 -14019.412
|
|
2320 2397.5442 -2032.4514 -2032.4514 13743.805 -13743.805
|
|
2330 2279.539 -2024.4271 -2024.4271 15347.71 -15347.71
|
|
2340 2357.1561 -2029.2415 -2029.2415 14883.37 -14883.37
|
|
2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057
|
|
Loop time of 0.118302 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057
|
|
2371 2425.5427 -2213.2892 -2213.2892 13273.248 -13273.248
|
|
Loop time of 0.0485101 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2033.37358604 -2213.27018607 -2213.28919255
|
|
Force two-norm initial, final = 68.5352 0.457517
|
|
Force max component initial, final = 6.12881 0.0488174
|
|
Final line search alpha, max atom move = 0.0578696 0.00282505
|
|
Iterations, force evaluations = 21 42
|
|
|
|
Pair time (%) = 0.324154 (668.22)
|
|
Neigh time (%) = 0.00603843 (12.4478)
|
|
Comm time (%) = 0.00171208 (3.52934)
|
|
Outpt time (%) = 0.000653982 (1.34814)
|
|
Other time (%) = -0.284049 (-585.545)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057
|
|
2360 2347.643 -2027.8913 -2027.8913 16409.17 -16409.17
|
|
2370 2352.0248 -2027.7949 -2027.7949 19025.546 -19025.546
|
|
2380 2511.9058 -2037.9356 -2037.9356 16776.904 -16776.904
|
|
2390 2439.2151 -2032.8167 -2032.8167 15185.361 -15185.361
|
|
2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004
|
|
Loop time of 0.117843 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004
|
|
2421 2394.9641 -2213.2951 -2213.2951 13059.328 -13059.328
|
|
Loop time of 0.051265 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.66378181 -2213.2791954 -2213.29514893
|
|
Force two-norm initial, final = 70.8668 0.364617
|
|
Force max component initial, final = 7.18103 0.0347445
|
|
Final line search alpha, max atom move = 0.0527586 0.00183307
|
|
Iterations, force evaluations = 21 44
|
|
|
|
Pair time (%) = 0.487854 (951.631)
|
|
Neigh time (%) = 0.0087204 (17.0104)
|
|
Comm time (%) = 0.00256515 (5.0037)
|
|
Outpt time (%) = 0.000985146 (1.92167)
|
|
Other time (%) = -0.448859 (-875.567)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004
|
|
2410 2400.3057 -2029.7809 -2029.7809 16872.017 -16872.017
|
|
2420 2443.4629 -2032.393 -2032.393 16677.123 -16677.123
|
|
2430 2421.1398 -2030.7338 -2030.7338 15843.492 -15843.492
|
|
2440 2281.2448 -2021.3145 -2021.3145 16295.602 -16295.602
|
|
2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278
|
|
Loop time of 0.118882 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278
|
|
2474 2382.7685 -2213.3278 -2213.3278 12980.592 -12980.592
|
|
Loop time of 0.061084 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.71906284 -2213.31585436 -2213.327815
|
|
Force two-norm initial, final = 70.1037 0.222772
|
|
Force max component initial, final = 5.81878 0.0222752
|
|
Final line search alpha, max atom move = 0.0609902 0.00135857
|
|
Iterations, force evaluations = 24 56
|
|
|
|
Pair time (%) = 0.661491 (1082.92)
|
|
Neigh time (%) = 0.0120816 (19.7787)
|
|
Comm time (%) = 0.00352526 (5.77116)
|
|
Outpt time (%) = 0.00132322 (2.16623)
|
|
Other time (%) = -0.617337 (-1010.64)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.2899 -2213.2899 -3385.937 3385.937
|
|
2460 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937
|
|
2470 1.8107958e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369
|
|
2480 8.8430957e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363
|
|
2490 4.7566919e-08 -2213.2899 -2213.2899 -3385.933 3385.933
|
|
2500 1.8765452e-07 -2213.29 -2213.29 -3385.9211 3385.9211
|
|
2510 9.0363815e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613
|
|
2520 3.4496248e-06 -2213.2919 -2213.2919 -3385.6606 3385.6606
|
|
2530 1.6637679e-05 -2213.2984 -2213.2984 -3384.9434 3384.9434
|
|
2540 3.4499782e-05 -2213.3122 -2213.3122 -3385.3241 3385.3241
|
|
2550 3.780716e-05 -2213.3303 -2213.3303 -3384.3312 3384.3312
|
|
2560 7.881317e-07 -2213.3351 -2213.3351 -3383.0223 3383.0223
|
|
2570 4.553405e-07 -2213.3358 -2213.3358 -3383.7501 3383.7501
|
|
2580 4.6464939e-08 -2213.3361 -2213.3361 -3383.3812 3383.3812
|
|
2590 5.9301826e-07 -2213.3364 -2213.3364 -3383.7727 3383.7727
|
|
2600 1.251791e-06 -2213.3371 -2213.3371 -3383.4815 3383.4815
|
|
2610 5.9861615e-08 -2213.3373 -2213.3373 -3383.3925 3383.3925
|
|
2620 2.268224e-08 -2213.3373 -2213.3373 -3383.476 3383.476
|
|
2627 6.8178137e-08 -2213.3373 -2213.3373 -3383.4147 3383.4147
|
|
Loop time of 0.177712 on 1 procs for 177 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2898737 -2213.33733377 -2213.33734006
|
|
Force two-norm initial, final = 0.437271 0.00946336
|
|
Force max component initial, final = 0.0416374 0.00078524
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.155873 (87.7111)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145364 (0.817974)
|
|
Outpt time (%) = 0.00111914 (0.629748)
|
|
Other time (%) = 0.0192661 (10.8412)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2627 0 -2213.3373 -2213.3373 -3383.4147 3383.4147
|
|
2628 6.2721556e-16 -2213.3373 -2213.3373 -3383.4147 3383.4147
|
|
Loop time of 0.00216198 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734006 -2213.33734006 -2213.33734006
|
|
Force two-norm initial, final = 0.00946336 0.00946336
|
|
Force max component initial, final = 0.00078524 0.00078524
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185299 (85.708)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.74989)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000292778 (13.5421)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524
|
|
1860 2501.4359 -2033.0234 -2033.0234 18546.174 -18546.174
|
|
1870 2466.4532 -2030.5145 -2030.5145 17655.794 -17655.794
|
|
1880 2428.2949 -2027.8779 -2027.8779 17848.81 -17848.81
|
|
1890 2414.5403 -2026.8905 -2026.8905 16478.341 -16478.341
|
|
1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071
|
|
Loop time of 0.118683 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071
|
|
1921 2382.8059 -2213.2909 -2213.2909 12986.098 -12986.098
|
|
Loop time of 0.0449159 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.71942671 -2213.26942076 -2213.29085042
|
|
Force two-norm initial, final = 72.7213 0.634624
|
|
Force max component initial, final = 7.21326 0.0491995
|
|
Final line search alpha, max atom move = 0.0841345 0.00413937
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.159423 (354.937)
|
|
Neigh time (%) = 0.00336385 (7.48921)
|
|
Comm time (%) = 0.000853062 (1.89924)
|
|
Outpt time (%) = 0.000326157 (0.726149)
|
|
Other time (%) = -0.119051 (-265.052)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071
|
|
1910 2358.7907 -2023.0305 -2023.0305 16699.339 -16699.339
|
|
1920 2382.6491 -2024.4256 -2024.4256 17113.321 -17113.321
|
|
1930 2494.554 -2031.6047 -2031.6047 16284.273 -16284.273
|
|
1940 2423.2758 -2026.7366 -2026.7366 16645.58 -16645.58
|
|
1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362
|
|
Loop time of 0.119481 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362
|
|
1974 2446.6188 -2213.3077 -2213.3077 13417.284 -13417.284
|
|
Loop time of 0.0582349 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.17821391 -2213.29674559 -2213.30773729
|
|
Force two-norm initial, final = 70.741 0.333398
|
|
Force max component initial, final = 6.24104 0.0311417
|
|
Final line search alpha, max atom move = 0.0625 0.00194635
|
|
Iterations, force evaluations = 24 53
|
|
|
|
Pair time (%) = 0.330188 (566.993)
|
|
Neigh time (%) = 0.0073638 (12.645)
|
|
Comm time (%) = 0.00182819 (3.13934)
|
|
Outpt time (%) = 0.00065136 (1.1185)
|
|
Other time (%) = -0.281796 (-483.896)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
1960 9.7591058e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
1970 1.0700446e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
1980 5.2252489e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
1990 2.8096971e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
|
|
2000 1.1068775e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
|
|
2010 5.2969719e-07 -2213.286 -2213.286 -3388.6225 3388.6225
|
|
2020 1.9775387e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295
|
|
2030 9.1646259e-06 -2213.2905 -2213.2905 -3388.4293 3388.4293
|
|
2040 2.475049e-05 -2213.3005 -2213.3005 -3387.1685 3387.1685
|
|
2050 5.3664445e-05 -2213.3266 -2213.3266 -3384.5093 3384.5093
|
|
2060 9.0964605e-07 -2213.3368 -2213.3368 -3383.537 3383.537
|
|
2070 1.1932082e-07 -2213.3371 -2213.3371 -3383.4814 3383.4814
|
|
2080 3.348265e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138
|
|
2090 2.100811e-08 -2213.3373 -2213.3373 -3383.402 3383.402
|
|
2100 4.7031007e-08 -2213.3373 -2213.3373 -3383.4303 3383.4303
|
|
2110 1.0890329e-08 -2213.3374 -2213.3374 -3383.3922 3383.3922
|
|
2120 3.0102167e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
2125 1.1970639e-09 -2213.3374 -2213.3374 -3383.3885 3383.3885
|
|
Loop time of 0.175844 on 1 procs for 175 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28569783 -2213.33737535 -2213.3373756
|
|
Force two-norm initial, final = 0.33614 0.00454033
|
|
Force max component initial, final = 0.0352185 0.000408026
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.154189 (87.6849)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0014174 (0.806055)
|
|
Outpt time (%) = 0.00112414 (0.639285)
|
|
Other time (%) = 0.0191138 (10.8697)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2125 0 -2213.3374 -2213.3374 -3383.3885 3383.3885
|
|
2126 1.4437815e-16 -2213.3374 -2213.3374 -3383.3885 3383.3885
|
|
Loop time of 0.00217485 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373756 -2213.3373756 -2213.3373756
|
|
Force two-norm initial, final = 0.00454033 0.00454033
|
|
Force max component initial, final = 0.000408026 0.000408026
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (85.1568)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.767376)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000306129 (14.0759)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071
|
|
1960 2417.0626 -2026.8607 -2026.8607 16500.922 -16500.922
|
|
1970 2432.2276 -2027.7306 -2027.7306 17899.102 -17899.102
|
|
1980 2471.9489 -2030.2506 -2030.2506 17725.564 -17725.564
|
|
1990 2508.4945 -2032.6455 -2032.6455 18629.984 -18629.984
|
|
2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222
|
|
Loop time of 0.118455 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222
|
|
2023 2501.0001 -2213.2345 -2213.2345 13782.867 -13782.867
|
|
Loop time of 0.0555191 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2032.29525826 -2213.21496155 -2213.23453744
|
|
Force two-norm initial, final = 70.3198 0.426903
|
|
Force max component initial, final = 6.57974 0.0424996
|
|
Final line search alpha, max atom move = 0.0625 0.00265623
|
|
Iterations, force evaluations = 23 49
|
|
|
|
Pair time (%) = 0.169631 (305.536)
|
|
Neigh time (%) = 0.0033505 (6.03485)
|
|
Comm time (%) = 0.000931263 (1.67737)
|
|
Outpt time (%) = 0.000329018 (0.592621)
|
|
Other time (%) = -0.118722 (-213.841)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222
|
|
2010 2396.784 -2025.7074 -2025.7074 18654.603 -18654.603
|
|
2020 2384.2181 -2025.2207 -2025.2207 17786.46 -17786.46
|
|
2030 2524.9259 -2034.9141 -2034.9141 15140.187 -15140.187
|
|
2040 2526.4583 -2035.6677 -2035.6677 14050.609 -14050.609
|
|
2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842
|
|
Loop time of 0.119474 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842
|
|
2074 2293.4626 -2213.279 -2213.279 12367.745 -12367.745
|
|
Loop time of 0.055161 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2021.10781655 -2213.26618526 -2213.2789707
|
|
Force two-norm initial, final = 72.5187 0.56781
|
|
Force max component initial, final = 6.46166 0.0625
|
|
Final line search alpha, max atom move = 0.125 0.00781249
|
|
Iterations, force evaluations = 24 48
|
|
|
|
Pair time (%) = 0.337313 (611.507)
|
|
Neigh time (%) = 0.00736856 (13.3583)
|
|
Comm time (%) = 0.00186682 (3.38431)
|
|
Outpt time (%) = 0.000662088 (1.20028)
|
|
Other time (%) = -0.29205 (-529.45)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
2060 9.7591072e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
2070 1.0700468e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
2080 5.2253295e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
2090 2.8098969e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
|
|
2100 1.1072798e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
|
|
2110 5.3047624e-07 -2213.286 -2213.286 -3388.6225 3388.6225
|
|
2120 1.9925924e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295
|
|
2130 9.4007194e-06 -2213.2905 -2213.2905 -3388.4254 3388.4254
|
|
2140 2.3608322e-05 -2213.3004 -2213.3004 -3387.1814 3387.1814
|
|
2150 5.1960533e-05 -2213.326 -2213.326 -3384.574 3384.574
|
|
2160 8.8209228e-07 -2213.3365 -2213.3365 -3383.6208 3383.6208
|
|
2170 2.0792121e-07 -2213.3366 -2213.3366 -3383.5166 3383.5166
|
|
2180 4.6544827e-07 -2213.3369 -2213.3369 -3383.4631 3383.4631
|
|
2190 3.4944123e-08 -2213.3372 -2213.3372 -3383.4529 3383.4529
|
|
2200 1.3267667e-08 -2213.3372 -2213.3372 -3383.3972 3383.3972
|
|
2210 1.0173827e-07 -2213.3372 -2213.3372 -3383.4134 3383.4134
|
|
2220 3.0860472e-09 -2213.3373 -2213.3373 -3383.421 3383.421
|
|
2230 4.3095579e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071
|
|
2236 5.0490399e-09 -2213.3373 -2213.3373 -3383.3984 3383.3984
|
|
Loop time of 0.190584 on 1 procs for 186 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28569783 -2213.33733738 -2213.33733817
|
|
Force two-norm initial, final = 0.33614 0.00771865
|
|
Force max component initial, final = 0.0352185 0.000466558
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 186 186
|
|
|
|
Pair time (%) = 0.165058 (86.6064)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0015378 (0.806888)
|
|
Outpt time (%) = 0.00120139 (0.630374)
|
|
Other time (%) = 0.0227869 (11.9563)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2236 0 -2213.3373 -2213.3373 -3383.3984 3383.3984
|
|
2237 4.1726255e-16 -2213.3373 -2213.3373 -3383.3984 3383.3984
|
|
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 =
|
|
-2213.33733817 -2213.33733817 -2213.33733817
|
|
Force two-norm initial, final = 0.00771865 0.00771865
|
|
Force max component initial, final = 0.000466558 0.000466558
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187397 (84.4435)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.676837)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00033021 (14.8797)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222
|
|
2060 2493.7953 -2032.8105 -2032.8105 18502.366 -18502.366
|
|
2070 2449.4684 -2031.0813 -2031.0813 17452.788 -17452.788
|
|
2080 2402.2049 -2029.2681 -2029.2681 17519.373 -17519.373
|
|
2090 2378.2418 -2029.0335 -2029.0335 16064.361 -16064.361
|
|
2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961
|
|
Loop time of 0.118926 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961
|
|
2121 2339.2013 -2213.2806 -2213.2806 12678.977 -12678.977
|
|
Loop time of 0.047719 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.76507757 -2213.26713445 -2213.28063829
|
|
Force two-norm initial, final = 72.1305 0.602911
|
|
Force max component initial, final = 7.12205 0.0556615
|
|
Final line search alpha, max atom move = 0.0413614 0.00230224
|
|
Iterations, force evaluations = 21 41
|
|
|
|
Pair time (%) = 0.162448 (340.426)
|
|
Neigh time (%) = 0.00336504 (7.05178)
|
|
Comm time (%) = 0.0008564 (1.79467)
|
|
Outpt time (%) = 0.000340939 (0.714471)
|
|
Other time (%) = -0.119291 (-249.987)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961
|
|
2110 2309.929 -2027.0479 -2027.0479 16121.057 -16121.057
|
|
2120 2327.3796 -2029.2652 -2029.2652 16570.154 -16570.154
|
|
2130 2430.8009 -2037.104 -2037.104 15728.472 -15728.472
|
|
2140 2359.1407 -2033.3584 -2033.3584 16137.95 -16137.95
|
|
2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603
|
|
Loop time of 0.119077 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603
|
|
2171 2373.9704 -2213.2611 -2213.2611 12906.321 -12906.321
|
|
Loop time of 0.0483942 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2035.26964524 -2213.24250499 -2213.26108707
|
|
Force two-norm initial, final = 69.6603 0.745371
|
|
Force max component initial, final = 6.06402 0.0730043
|
|
Final line search alpha, max atom move = 0.125 0.00912554
|
|
Iterations, force evaluations = 21 42
|
|
|
|
Pair time (%) = 0.323155 (667.755)
|
|
Neigh time (%) = 0.00737119 (15.2315)
|
|
Comm time (%) = 0.00174856 (3.61316)
|
|
Outpt time (%) = 0.000667334 (1.37895)
|
|
Other time (%) = -0.284548 (-587.979)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
2160 9.7591088e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
2170 1.0700492e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
2180 5.2254154e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
2190 2.8101101e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
|
|
2200 1.1077098e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
|
|
2210 5.3131739e-07 -2213.286 -2213.286 -3388.6225 3388.6225
|
|
2220 2.0096413e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295
|
|
2230 9.7971457e-06 -2213.2906 -2213.2906 -3388.4197 3388.4197
|
|
2240 2.330928e-05 -2213.3005 -2213.3005 -3387.1724 3387.1724
|
|
2250 4.9164733e-05 -2213.3256 -2213.3256 -3384.6229 3384.6229
|
|
2260 1.4707807e-06 -2213.3365 -2213.3365 -3383.6067 3383.6067
|
|
2270 1.8020945e-07 -2213.3369 -2213.3369 -3383.4982 3383.4982
|
|
2280 3.9309068e-07 -2213.3371 -2213.3371 -3383.4114 3383.4114
|
|
2290 4.8076736e-08 -2213.3373 -2213.3373 -3383.4184 3383.4184
|
|
2300 1.1771866e-08 -2213.3373 -2213.3373 -3383.3968 3383.3968
|
|
2310 6.7084674e-08 -2213.3373 -2213.3373 -3383.3967 3383.3967
|
|
2320 3.6714134e-09 -2213.3374 -2213.3374 -3383.4123 3383.4123
|
|
2330 1.5694725e-09 -2213.3374 -2213.3374 -3383.3976 3383.3976
|
|
2333 3.4758529e-09 -2213.3374 -2213.3374 -3383.4019 3383.4019
|
|
Loop time of 0.185609 on 1 procs for 183 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28569783 -2213.33735699 -2213.33735734
|
|
Force two-norm initial, final = 0.33614 0.00636252
|
|
Force max component initial, final = 0.0352185 0.000826625
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 183 183
|
|
|
|
Pair time (%) = 0.161254 (86.8781)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00149751 (0.806807)
|
|
Outpt time (%) = 0.00120616 (0.649839)
|
|
Other time (%) = 0.0216517 (11.6652)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2333 0 -2213.3374 -2213.3374 -3383.4019 3383.4019
|
|
2334 2.8352044e-16 -2213.3374 -2213.3374 -3383.4019 3383.4019
|
|
Loop time of 0.00216794 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735734 -2213.33735734 -2213.33735734
|
|
Force two-norm initial, final = 0.00636252 0.00636252
|
|
Force max component initial, final = 0.000826625 0.000826625
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (85.4284)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.681843)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000301123 (13.8898)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961
|
|
2160 2351.0113 -2029.3655 -2029.3655 15819.391 -15819.391
|
|
2170 2362.4527 -2030.8553 -2030.8553 16998.993 -16998.993
|
|
2180 2396.6316 -2033.7905 -2033.7905 16772.06 -16772.06
|
|
2190 2427.7882 -2036.5176 -2036.5176 17726.256 -17726.256
|
|
2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118
|
|
Loop time of 0.117447 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118
|
|
2224 2429.5055 -2213.3231 -2213.3231 13302.016 -13302.016
|
|
Loop time of 0.0589201 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2037.33571368 -2213.30796556 -2213.32310248
|
|
Force two-norm initial, final = 69.414 0.339278
|
|
Force max component initial, final = 6.49344 0.0317954
|
|
Final line search alpha, max atom move = 0.0625 0.00198721
|
|
Iterations, force evaluations = 24 53
|
|
|
|
Pair time (%) = 0.172611 (292.958)
|
|
Neigh time (%) = 0.0026679 (4.528)
|
|
Comm time (%) = 0.000948668 (1.61009)
|
|
Outpt time (%) = 0.000326395 (0.553962)
|
|
Other time (%) = -0.117634 (-199.65)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118
|
|
2210 2339.2443 -2032.0794 -2032.0794 18003.512 -18003.512
|
|
2220 2327.1549 -2031.8891 -2031.8891 17291.429 -17291.429
|
|
2230 2467.4463 -2041.6984 -2041.6984 14868.576 -14868.576
|
|
2240 2466.7438 -2042.304 -2042.304 13801.24 -13801.24
|
|
2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957
|
|
Loop time of 0.117587 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957
|
|
2273 2239.3511 -2213.3202 -2213.3202 11987.029 -11987.029
|
|
Loop time of 0.051671 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.95517292 -2213.31031716 -2213.32015715
|
|
Force two-norm initial, final = 71.5879 0.294714
|
|
Force max component initial, final = 6.37104 0.0683941
|
|
Final line search alpha, max atom move = 0.0554122 0.00378987
|
|
Iterations, force evaluations = 23 45
|
|
|
|
Pair time (%) = 0.335734 (649.752)
|
|
Neigh time (%) = 0.006006 (11.6235)
|
|
Comm time (%) = 0.00184083 (3.5626)
|
|
Outpt time (%) = 0.000655651 (1.2689)
|
|
Other time (%) = -0.292565 (-566.207)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
2260 9.7591066e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
2270 1.0700458e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
2280 5.2252921e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
2290 2.8098043e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
|
|
2300 1.1070945e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
|
|
2310 5.3012739e-07 -2213.286 -2213.286 -3388.6225 3388.6225
|
|
2320 1.9867559e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295
|
|
2330 9.4999943e-06 -2213.2905 -2213.2905 -3388.4251 3388.4251
|
|
2340 2.4916442e-05 -2213.3007 -2213.3007 -3387.1469 3387.1469
|
|
2350 5.0778982e-05 -2213.3263 -2213.3263 -3384.5438 3384.5438
|
|
2360 1.0560124e-06 -2213.3367 -2213.3367 -3383.5788 3383.5788
|
|
2370 1.3637322e-07 -2213.337 -2213.337 -3383.4919 3383.4919
|
|
2380 3.8926155e-07 -2213.3372 -2213.3372 -3383.4086 3383.4086
|
|
2390 5.4537698e-08 -2213.3373 -2213.3373 -3383.409 3383.409
|
|
2400 9.9259129e-09 -2213.3373 -2213.3373 -3383.3959 3383.3959
|
|
2410 5.4193817e-08 -2213.3373 -2213.3373 -3383.3961 3383.3961
|
|
2420 3.9789692e-09 -2213.3374 -2213.3374 -3383.4074 3383.4074
|
|
2421 5.1601051e-09 -2213.3374 -2213.3374 -3383.4024 3383.4024
|
|
Loop time of 0.170142 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28569783 -2213.33736697 -2213.33736754
|
|
Force two-norm initial, final = 0.33614 0.00586663
|
|
Force max component initial, final = 0.0352185 0.00106919
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.150748 (88.6012)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139427 (0.819475)
|
|
Outpt time (%) = 0.00114632 (0.67374)
|
|
Other time (%) = 0.0168536 (9.90558)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2421 0 -2213.3374 -2213.3374 -3383.4024 3383.4024
|
|
2422 2.4104833e-16 -2213.3374 -2213.3374 -3383.4024 3383.4024
|
|
Loop time of 0.00213099 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736754 -2213.33736754 -2213.33736754
|
|
Force two-norm initial, final = 0.00586663 0.00586663
|
|
Force max component initial, final = 0.00106919 0.00106919
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185275 (86.9434)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.794361)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000261307 (12.2623)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118
|
|
2260 2410.3928 -2036.7187 -2036.7187 17575.118 -17575.118
|
|
2270 2370.9764 -2034.7796 -2034.7796 16458.308 -16458.308
|
|
2280 2329.179 -2032.6398 -2032.6398 16576.344 -16576.344
|
|
2290 2308.7212 -2031.8269 -2031.8269 15349.037 -15349.037
|
|
2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37
|
|
Loop time of 0.117484 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37
|
|
2323 2292.2723 -2213.2869 -2213.2869 12374.582 -12374.582
|
|
Loop time of 0.054719 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2031.16331412 -2213.26738146 -2213.28689104
|
|
Force two-norm initial, final = 71.4767 0.669929
|
|
Force max component initial, final = 7.02007 0.0831658
|
|
Final line search alpha, max atom move = 0.125 0.0103957
|
|
Iterations, force evaluations = 23 49
|
|
|
|
Pair time (%) = 0.168573 (308.071)
|
|
Neigh time (%) = 0.0026741 (4.88698)
|
|
Comm time (%) = 0.000908136 (1.65964)
|
|
Outpt time (%) = 0.000326157 (0.596058)
|
|
Other time (%) = -0.117763 (-215.213)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37
|
|
2310 2286.6887 -2031.0963 -2031.0963 15777.628 -15777.628
|
|
2320 2310.4099 -2032.8215 -2032.8215 16551.448 -16551.448
|
|
2330 2420.8721 -2040.198 -2040.198 15870.37 -15870.37
|
|
2340 2360.5222 -2036.2852 -2036.2852 16422.415 -16422.415
|
|
2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474
|
|
Loop time of 0.118768 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474
|
|
2372 2374.879 -2213.2843 -2213.2843 12916.8 -12916.8
|
|
Loop time of 0.0499799 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2037.30402277 -2213.26324141 -2213.28432503
|
|
Force two-norm initial, final = 69.5028 0.50825
|
|
Force max component initial, final = 5.94291 0.0632063
|
|
Final line search alpha, max atom move = 0.0593964 0.00375423
|
|
Iterations, force evaluations = 22 44
|
|
|
|
Pair time (%) = 0.330543 (661.351)
|
|
Neigh time (%) = 0.00667906 (13.3635)
|
|
Comm time (%) = 0.00180078 (3.603)
|
|
Outpt time (%) = 0.000652313 (1.30515)
|
|
Other time (%) = -0.289695 (-579.622)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
2360 9.7591055e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
|
|
2370 1.0700441e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
2380 5.2252328e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
|
|
2390 2.8096572e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
|
|
2400 1.1067974e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
|
|
2410 5.295434e-07 -2213.286 -2213.286 -3388.6225 3388.6225
|
|
2420 1.9746743e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296
|
|
2430 9.1286823e-06 -2213.2905 -2213.2905 -3388.4299 3388.4299
|
|
2440 2.5000365e-05 -2213.3006 -2213.3006 -3387.1648 3387.1648
|
|
2450 5.2831381e-05 -2213.3265 -2213.3265 -3384.5164 3384.5164
|
|
2460 8.7027449e-07 -2213.3368 -2213.3368 -3383.5305 3383.5305
|
|
2470 1.1242751e-07 -2213.3371 -2213.3371 -3383.4795 3383.4795
|
|
2480 3.4285914e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138
|
|
2490 8.7733233e-09 -2213.3373 -2213.3373 -3383.3515 3383.3515
|
|
2500 1.9870514e-08 -2213.3374 -2213.3374 -3383.4085 3383.4085
|
|
2510 4.8522718e-08 -2213.3374 -2213.3374 -3383.4177 3383.4177
|
|
2520 2.9546745e-10 -2213.3374 -2213.3374 -3383.3797 3383.3797
|
|
2526 2.1091315e-09 -2213.3374 -2213.3374 -3383.3903 3383.3903
|
|
Loop time of 0.177148 on 1 procs for 176 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28569783 -2213.33738125 -2213.33738145
|
|
Force two-norm initial, final = 0.33614 0.00385858
|
|
Force max component initial, final = 0.0352185 0.000444334
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 176 176
|
|
|
|
Pair time (%) = 0.155066 (87.5349)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0014267 (0.805369)
|
|
Outpt time (%) = 0.00112844 (0.637001)
|
|
Other time (%) = 0.0195265 (11.0227)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2526 0 -2213.3374 -2213.3374 -3383.3903 3383.3903
|
|
2530 1.6684011e-15 -2213.3374 -2213.3374 -3383.3903 3383.3903
|
|
2540 3.5995328e-14 -2213.3374 -2213.3374 -3383.3903 3383.3903
|
|
2550 2.815454e-13 -2213.3374 -2213.3374 -3383.3903 3383.3903
|
|
2560 1.3192022e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903
|
|
2570 6.6139979e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903
|
|
2580 2.6495316e-11 -2213.3374 -2213.3374 -3383.3903 3383.3903
|
|
2590 1.2177815e-10 -2213.3374 -2213.3374 -3383.3905 3383.3905
|
|
Loop time of 0.064497 on 1 procs for 64 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738145 -2213.33738151 -2213.33738152
|
|
Force two-norm initial, final = 0.00385858 0.00379201
|
|
Force max component initial, final = 0.000444334 0.000439348
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 64 64
|
|
|
|
Pair time (%) = 0.0570161 (88.4012)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000530243 (0.82212)
|
|
Outpt time (%) = 0.000395775 (0.613633)
|
|
Other time (%) = 0.00655484 (10.163)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362
|
|
1960 2394.513 -2024.7905 -2024.7905 16887.335 -16887.335
|
|
1970 2498.247 -2031.7442 -2031.7442 17255.424 -17255.424
|
|
1980 2500.107 -2032.0946 -2032.0946 18612.674 -18612.674
|
|
1990 2431.3529 -2027.9904 -2027.9904 18342.637 -18342.637
|
|
2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352
|
|
Loop time of 0.117312 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352
|
|
2020 2380.3052 -2213.2921 -2213.2921 12965.814 -12965.814
|
|
Loop time of 0.0482359 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.14808077 -2213.2730201 -2213.29212812
|
|
Force two-norm initial, final = 74.7844 0.851908
|
|
Force max component initial, final = 8.2311 0.0704769
|
|
Final line search alpha, max atom move = 0.0309644 0.00218227
|
|
Iterations, force evaluations = 20 42
|
|
|
|
Pair time (%) = 0.216507 (448.851)
|
|
Neigh time (%) = 0.00334907 (6.9431)
|
|
Comm time (%) = 0.0013907 (2.88311)
|
|
Outpt time (%) = 0.000727654 (1.50853)
|
|
Other time (%) = -0.173739 (-360.186)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352
|
|
2010 2489.4767 -2033.0223 -2033.0223 16955.071 -16955.071
|
|
2020 2525.5622 -2036.3768 -2036.3768 16564.959 -16564.959
|
|
2030 2347.9191 -2025.9322 -2025.9322 17023.484 -17023.484
|
|
2040 2332.3839 -2026.3058 -2026.3058 16378.213 -16378.213
|
|
2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757
|
|
Loop time of 0.117255 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757
|
|
2071 2410.2876 -2213.2998 -2213.2998 13165.687 -13165.687
|
|
Loop time of 0.043458 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2033.00941605 -2213.27977877 -2213.29977306
|
|
Force two-norm initial, final = 69.117 0.454844
|
|
Force max component initial, final = 7.06582 0.048741
|
|
Final line search alpha, max atom move = 0.083198 0.00405516
|
|
Iterations, force evaluations = 21 36
|
|
|
|
Pair time (%) = 0.371971 (855.933)
|
|
Neigh time (%) = 0.00601006 (13.8296)
|
|
Comm time (%) = 0.00216985 (4.99298)
|
|
Outpt time (%) = 0.00104856 (2.41282)
|
|
Other time (%) = -0.337742 (-777.169)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14252 ave 14252 max 14252 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14252
|
|
Ave neighs/atom = 27.8904
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757
|
|
2060 2349.6533 -2030.7123 -2030.7123 14502.713 -14502.713
|
|
2070 2256.7474 -2026.2476 -2026.2476 14753.568 -14753.568
|
|
2080 2342.3515 -2033.4185 -2033.4185 15842.484 -15842.484
|
|
2090 2418.592 -2039.9715 -2039.9715 16475.568 -16475.568
|
|
2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386
|
|
Loop time of 0.117614 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386
|
|
2122 2256.9696 -2210.7729 -2210.7729 12533.14 -12533.14
|
|
Loop time of 0.0503552 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2030.69137846 -2210.75511062 -2210.7729333
|
|
Force two-norm initial, final = 72.3267 0.691047
|
|
Force max component initial, final = 7.2804 0.105579
|
|
Final line search alpha, max atom move = 0.0655127 0.00691679
|
|
Iterations, force evaluations = 22 42
|
|
|
|
Pair time (%) = 0.533872 (1060.21)
|
|
Neigh time (%) = 0.00935316 (18.5744)
|
|
Comm time (%) = 0.003016 (5.98944)
|
|
Outpt time (%) = 0.00137639 (2.73336)
|
|
Other time (%) = -0.497262 (-987.51)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2110 9.6005663e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2120 1.0527172e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
|
|
2130 5.1424851e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
|
|
2140 2.7693565e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
|
|
2150 1.0995736e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
|
|
2160 5.4171006e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194
|
|
2170 2.3327423e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042
|
|
2180 1.1064126e-05 -2213.3129 -2213.3129 -3385.5223 3385.5223
|
|
2190 6.1226972e-08 -2213.3183 -2213.3183 -3385.1812 3385.1812
|
|
2200 2.0988238e-06 -2213.3194 -2213.3194 -3385.1807 3385.1807
|
|
2210 1.0104654e-05 -2213.3239 -2213.3239 -3384.7757 3384.7757
|
|
2220 3.5886819e-07 -2213.3284 -2213.3284 -3384.2195 3384.2195
|
|
2230 4.2497691e-06 -2213.3305 -2213.3305 -3384.067 3384.067
|
|
2240 4.2760508e-08 -2213.3353 -2213.3353 -3383.6565 3383.6565
|
|
2250 1.315878e-07 -2213.3355 -2213.3355 -3383.5846 3383.5846
|
|
2260 8.5832062e-09 -2213.336 -2213.336 -3383.5424 3383.5424
|
|
2270 3.638264e-07 -2213.3362 -2213.3362 -3383.5117 3383.5117
|
|
2280 1.9643519e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505
|
|
2290 4.7433176e-08 -2213.3369 -2213.3369 -3383.4462 3383.4462
|
|
2300 2.4332995e-09 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
Loop time of 0.202759 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.30773729 -2213.33699914 -2213.33699992
|
|
Force two-norm initial, final = 0.333398 0.0212474
|
|
Force max component initial, final = 0.0311417 0.00131666
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174649 (86.1362)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161958 (0.798771)
|
|
Outpt time (%) = 0.00133181 (0.656843)
|
|
Other time (%) = 0.0251586 (12.4082)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
2310 3.8992727e-13 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
2320 4.2756618e-12 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
2330 2.0886576e-11 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
2340 1.1250235e-10 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
2350 4.4665233e-10 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
2360 2.2081281e-09 -2213.337 -2213.337 -3383.4337 3383.4337
|
|
2370 9.5150552e-09 -2213.337 -2213.337 -3383.4333 3383.4333
|
|
2380 5.4001015e-08 -2213.337 -2213.337 -3383.431 3383.431
|
|
2390 1.3871424e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248
|
|
2400 3.8887376e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055
|
|
2410 1.2029406e-10 -2213.3373 -2213.3373 -3383.399 3383.399
|
|
2415 1.5473936e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989
|
|
Loop time of 0.117566 on 1 procs for 115 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33699992 -2213.33734529 -2213.33734555
|
|
Force two-norm initial, final = 0.0212474 0.00710127
|
|
Force max component initial, final = 0.00131666 0.000426206
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 115 115
|
|
|
|
Pair time (%) = 0.100955 (85.8708)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000934124 (0.794554)
|
|
Outpt time (%) = 0.000730038 (0.620961)
|
|
Other time (%) = 0.0149469 (12.7137)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757
|
|
2110 2296.6979 -2026.7845 -2026.7845 16052.581 -16052.581
|
|
2120 2299.5834 -2028.0004 -2028.0004 16366.306 -16366.306
|
|
2130 2462.161 -2039.642 -2039.642 15759.53 -15759.53
|
|
2140 2414.4618 -2037.401 -2037.401 16122.21 -16122.21
|
|
2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998
|
|
Loop time of 0.116967 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998
|
|
2170 2306.8863 -2213.3106 -2213.3106 12459.072 -12459.072
|
|
Loop time of 0.0477531 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2031.12267704 -2213.2993079 -2213.31055301
|
|
Force two-norm initial, final = 73.6719 0.324483
|
|
Force max component initial, final = 8.03812 0.0257237
|
|
Final line search alpha, max atom move = 0.0625 0.00160773
|
|
Iterations, force evaluations = 20 42
|
|
|
|
Pair time (%) = 0.260321 (545.14)
|
|
Neigh time (%) = 0.00266623 (5.58338)
|
|
Comm time (%) = 0.00176191 (3.68963)
|
|
Outpt time (%) = 0.00106621 (2.23275)
|
|
Other time (%) = -0.218062 (-456.646)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998
|
|
2160 2358.3696 -2035.1936 -2035.1936 17473.968 -17473.968
|
|
2170 2423.8504 -2040.0841 -2040.0841 17880.969 -17880.969
|
|
2180 2413.3411 -2039.9829 -2039.9829 16729.225 -16729.225
|
|
2190 2322.3021 -2034.4948 -2034.4948 16238.744 -16238.744
|
|
2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667
|
|
Loop time of 0.116052 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667
|
|
2221 2365.4659 -2213.2682 -2213.2682 12843.506 -12843.506
|
|
Loop time of 0.045476 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2037.78424643 -2213.2543139 -2213.26815259
|
|
Force two-norm initial, final = 69.4439 0.554511
|
|
Force max component initial, final = 6.1573 0.0799222
|
|
Final line search alpha, max atom move = 0.111624 0.00892123
|
|
Iterations, force evaluations = 21 39
|
|
|
|
Pair time (%) = 0.415824 (914.383)
|
|
Neigh time (%) = 0.00601816 (13.2337)
|
|
Comm time (%) = 0.00259185 (5.69938)
|
|
Outpt time (%) = 0.0013907 (3.05809)
|
|
Other time (%) = -0.380349 (-836.374)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667
|
|
2210 2336.5293 -2036.2107 -2036.2107 15992.569 -15992.569
|
|
2220 2397.873 -2040.5532 -2040.5532 15700.842 -15700.842
|
|
2230 2292.4026 -2033.8248 -2033.8248 16329.187 -16329.187
|
|
2240 2266.5877 -2032.2333 -2032.2333 15731.35 -15731.35
|
|
2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076
|
|
Loop time of 0.118969 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076
|
|
2271 2287.7325 -2213.2957 -2213.2957 12327.316 -12327.316
|
|
Loop time of 0.0483479 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2033.56833624 -2213.2818598 -2213.2957145
|
|
Force two-norm initial, final = 71.3761 0.402399
|
|
Force max component initial, final = 6.95671 0.0392624
|
|
Final line search alpha, max atom move = 0.0625 0.0024539
|
|
Iterations, force evaluations = 21 42
|
|
|
|
Pair time (%) = 0.577065 (1193.57)
|
|
Neigh time (%) = 0.00937319 (19.3869)
|
|
Comm time (%) = 0.00344753 (7.13067)
|
|
Outpt time (%) = 0.00171542 (3.54808)
|
|
Other time (%) = -0.543253 (-1123.63)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2260 9.600528e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2270 1.0526581e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
|
|
2280 5.1403734e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
|
|
2290 2.7641221e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
|
|
2300 1.0890382e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
|
|
2310 5.2135367e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199
|
|
2320 1.9478742e-06 -2213.3089 -2213.3089 -3386.1119 3386.1119
|
|
2330 8.856019e-06 -2213.3123 -2213.3123 -3385.5978 3385.5978
|
|
2340 1.9095976e-05 -2213.3202 -2213.3202 -3385.1553 3385.1553
|
|
2350 2.3705139e-05 -2213.3316 -2213.3316 -3383.603 3383.603
|
|
2360 1.6138689e-06 -2213.335 -2213.335 -3383.3374 3383.3374
|
|
2370 6.6559917e-07 -2213.3353 -2213.3353 -3383.524 3383.524
|
|
2380 1.9318749e-06 -2213.3363 -2213.3363 -3383.471 3383.471
|
|
2390 1.200658e-07 -2213.3369 -2213.3369 -3383.4805 3383.4805
|
|
2400 5.340292e-08 -2213.3369 -2213.3369 -3383.4602 3383.4602
|
|
2410 4.0144995e-07 -2213.3371 -2213.3371 -3383.397 3383.397
|
|
2420 4.5409484e-07 -2213.3374 -2213.3374 -3383.403 3383.403
|
|
2430 2.2479774e-09 -2213.3374 -2213.3374 -3383.3859 3383.3859
|
|
2431 2.8448656e-09 -2213.3374 -2213.3374 -3383.3928 3383.3928
|
|
Loop time of 0.182765 on 1 procs for 181 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30773729 -2213.33738746 -2213.33738772
|
|
Force two-norm initial, final = 0.333398 0.00316633
|
|
Force max component initial, final = 0.0311417 0.000309077
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.158898 (86.941)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00149393 (0.817405)
|
|
Outpt time (%) = 0.00118566 (0.648732)
|
|
Other time (%) = 0.0211878 (11.5929)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2431 0 -2213.3374 -2213.3374 -3383.3928 3383.3928
|
|
2432 7.0216306e-17 -2213.3374 -2213.3374 -3383.3928 3383.3928
|
|
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 =
|
|
-2213.33738772 -2213.33738772 -2213.33738772
|
|
Force two-norm initial, final = 0.00316633 0.00316633
|
|
Force max component initial, final = 0.000309077 0.000309077
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (84.8561)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.72218)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000314236 (14.4217)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667
|
|
2260 2318.8815 -2034.5378 -2034.5378 16208.362 -16208.362
|
|
2270 2407.8456 -2040.1761 -2040.1761 16662.548 -16662.548
|
|
2280 2416.1381 -2040.451 -2040.451 17780.562 -17780.562
|
|
2290 2348.1784 -2035.7285 -2035.7285 17355.837 -17355.837
|
|
2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505
|
|
Loop time of 0.115906 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505
|
|
2320 2295.3639 -2213.2328 -2213.2328 12372.735 -12372.735
|
|
Loop time of 0.0495479 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2031.9106576 -2213.21602866 -2213.23279686
|
|
Force two-norm initial, final = 73.5102 0.783145
|
|
Force max component initial, final = 8.01688 0.0647808
|
|
Final line search alpha, max atom move = 0.125 0.0080976
|
|
Iterations, force evaluations = 20 44
|
|
|
|
Pair time (%) = 0.161935 (326.826)
|
|
Neigh time (%) = 0.00266623 (5.38112)
|
|
Comm time (%) = 0.00086689 (1.7496)
|
|
Outpt time (%) = 0.000325918 (0.657784)
|
|
Other time (%) = -0.116246 (-234.614)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505
|
|
2310 2400.8482 -2038.4162 -2038.4162 15991.13 -15991.13
|
|
2320 2445.6669 -2040.8619 -2040.8619 15614.889 -15614.889
|
|
2330 2281.9013 -2029.5321 -2029.5321 16200.258 -16200.258
|
|
2340 2278.2174 -2028.6279 -2028.6279 15860.495 -15860.495
|
|
2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428
|
|
Loop time of 0.116922 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428
|
|
2372 2388.6301 -2213.2598 -2213.2598 13019.679 -13019.679
|
|
Loop time of 0.0506098 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2034.9912474 -2213.2392051 -2213.25975052
|
|
Force two-norm initial, final = 68.8194 0.665247
|
|
Force max component initial, final = 7.0293 0.127807
|
|
Final line search alpha, max atom move = 0.10665 0.0136307
|
|
Iterations, force evaluations = 22 44
|
|
|
|
Pair time (%) = 0.324089 (640.367)
|
|
Neigh time (%) = 0.00532103 (10.5138)
|
|
Comm time (%) = 0.00170422 (3.36736)
|
|
Outpt time (%) = 0.000654697 (1.29362)
|
|
Other time (%) = -0.281159 (-555.542)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14254 ave 14254 max 14254 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14254
|
|
Ave neighs/atom = 27.8943
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428
|
|
2360 2365.7233 -2032.3838 -2032.3838 14682.728 -14682.728
|
|
2370 2292.7378 -2026.3007 -2026.3007 15309.291 -15309.291
|
|
2380 2401.6887 -2031.9543 -2031.9543 16657.439 -16657.439
|
|
2390 2501.596 -2036.7428 -2036.7428 17544.231 -17544.231
|
|
2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653
|
|
Loop time of 0.117654 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653
|
|
2424 2350.5996 -2210.788 -2210.788 13202.606 -13202.606
|
|
Loop time of 0.061044 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.95593695 -2210.77269838 -2210.78801151
|
|
Force two-norm initial, final = 73.6481 0.56094
|
|
Force max component initial, final = 7.42008 0.150366
|
|
Final line search alpha, max atom move = 0.0400459 0.00602154
|
|
Iterations, force evaluations = 24 53
|
|
|
|
Pair time (%) = 0.49653 (813.397)
|
|
Neigh time (%) = 0.00867081 (14.2042)
|
|
Comm time (%) = 0.00263476 (4.31617)
|
|
Outpt time (%) = 0.000985622 (1.61461)
|
|
Other time (%) = -0.447777 (-733.532)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2410 9.6005664e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2420 1.0527175e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
|
|
2430 5.1424939e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
|
|
2440 2.7693782e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
|
|
2450 1.0996172e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
|
|
2460 5.4179247e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194
|
|
2470 2.3337872e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042
|
|
2480 1.1013779e-05 -2213.3128 -2213.3128 -3385.5228 3385.5228
|
|
2490 6.1252982e-08 -2213.3183 -2213.3183 -3385.1821 3385.1821
|
|
2500 2.1056403e-06 -2213.3194 -2213.3194 -3385.1812 3385.1812
|
|
2510 1.0080227e-05 -2213.3239 -2213.3239 -3384.7771 3384.7771
|
|
2520 3.6019836e-07 -2213.3284 -2213.3284 -3384.2204 3384.2204
|
|
2530 4.3744874e-06 -2213.3305 -2213.3305 -3384.0635 3384.0635
|
|
2540 4.5617247e-08 -2213.3353 -2213.3353 -3383.6707 3383.6707
|
|
2550 1.3216684e-07 -2213.3354 -2213.3354 -3383.592 3383.592
|
|
2560 1.1040996e-06 -2213.3362 -2213.3362 -3383.5015 3383.5015
|
|
2570 4.5171555e-10 -2213.3366 -2213.3366 -3383.4739 3383.4739
|
|
2580 8.7630517e-08 -2213.3366 -2213.3366 -3383.4695 3383.4695
|
|
2590 3.7569668e-07 -2213.3368 -2213.3368 -3383.4514 3383.4514
|
|
2600 7.0751799e-09 -2213.3372 -2213.3372 -3383.4178 3383.4178
|
|
Loop time of 0.198878 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.30773729 -2213.33717149 -2213.33717347
|
|
Force two-norm initial, final = 0.333398 0.015823
|
|
Force max component initial, final = 0.0311417 0.000970452
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174656 (87.8205)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00163388 (0.82155)
|
|
Outpt time (%) = 0.00132608 (0.666783)
|
|
Other time (%) = 0.0212624 (10.6912)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.3372 -2213.3372 -3383.4178 3383.4178
|
|
2610 2.1624568e-13 -2213.3372 -2213.3372 -3383.4178 3383.4178
|
|
2620 2.371167e-12 -2213.3372 -2213.3372 -3383.4178 3383.4178
|
|
2630 1.1582222e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178
|
|
2640 6.236527e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178
|
|
2650 2.4716644e-10 -2213.3372 -2213.3372 -3383.4178 3383.4178
|
|
2660 1.2133318e-09 -2213.3372 -2213.3372 -3383.4177 3383.4177
|
|
2670 4.988005e-09 -2213.3372 -2213.3372 -3383.4175 3383.4175
|
|
2680 2.5453514e-08 -2213.3372 -2213.3372 -3383.4161 3383.4161
|
|
2690 7.7896332e-08 -2213.3372 -2213.3372 -3383.4119 3383.4119
|
|
2700 2.3520223e-07 -2213.3373 -2213.3373 -3383.3998 3383.3998
|
|
2705 1.9937918e-07 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
Loop time of 0.106929 on 1 procs for 105 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33717347 -2213.33737542 -2213.33738131
|
|
Force two-norm initial, final = 0.015823 0.00300281
|
|
Force max component initial, final = 0.000970452 0.000177552
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 105 105
|
|
|
|
Pair time (%) = 0.092206 (86.2312)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000852585 (0.797339)
|
|
Outpt time (%) = 0.000670195 (0.626767)
|
|
Other time (%) = 0.0132 (12.3447)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428
|
|
2410 2313.3076 -2028.1646 -2028.1646 16178.736 -16178.736
|
|
2420 2331.7044 -2027.4816 -2027.4816 16862.935 -16862.935
|
|
2430 2513.2853 -2037.5102 -2037.5102 16460.627 -16460.627
|
|
2440 2482.4463 -2033.7698 -2033.7698 16903.051 -16903.051
|
|
2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238
|
|
Loop time of 0.117304 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238
|
|
2469 2376.7782 -2213.2846 -2213.2846 12933.997 -12933.997
|
|
Loop time of 0.044642 on 1 procs for 19 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.4792315 -2213.26871696 -2213.28458155
|
|
Force two-norm initial, final = 74.7387 0.378744
|
|
Force max component initial, final = 8.23118 0.033671
|
|
Final line search alpha, max atom move = 0.0625 0.00210444
|
|
Iterations, force evaluations = 19 38
|
|
|
|
Pair time (%) = 0.248871 (557.482)
|
|
Neigh time (%) = 0.0026567 (5.95112)
|
|
Comm time (%) = 0.00165558 (3.70857)
|
|
Outpt time (%) = 0.00100732 (2.25644)
|
|
Other time (%) = -0.209549 (-469.398)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238
|
|
2460 2429.8356 -2027.9192 -2027.9192 18330.264 -18330.264
|
|
2470 2500.4117 -2031.7104 -2031.7104 18605.945 -18605.945
|
|
2480 2500.4038 -2031.1446 -2031.1446 17243.049 -17243.049
|
|
2490 2396.5523 -2023.9342 -2023.9342 16895.813 -16895.813
|
|
2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083
|
|
Loop time of 0.117448 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083
|
|
2523 2451.1045 -2213.2795 -2213.2795 13429.328 -13429.328
|
|
Loop time of 0.0512221 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.28976318 -2213.25810014 -2213.27945838
|
|
Force two-norm initial, final = 70.832 0.640205
|
|
Force max component initial, final = 6.24407 0.0921577
|
|
Final line search alpha, max atom move = 0.117456 0.0108245
|
|
Iterations, force evaluations = 23 45
|
|
|
|
Pair time (%) = 0.410729 (801.86)
|
|
Neigh time (%) = 0.00666785 (13.0175)
|
|
Comm time (%) = 0.00255179 (4.98182)
|
|
Outpt time (%) = 0.00133252 (2.60146)
|
|
Other time (%) = -0.370059 (-722.46)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083
|
|
2510 2431.9221 -2025.841 -2025.841 16692.655 -16692.655
|
|
2520 2505.7531 -2030.6449 -2030.6449 16361.495 -16361.495
|
|
2530 2394.3292 -2023.3135 -2023.3135 17233.594 -17233.594
|
|
2540 2372.1441 -2021.8904 -2021.8904 16844.677 -16844.677
|
|
2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225
|
|
Loop time of 0.119672 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225
|
|
2571 2396.9514 -2213.2565 -2213.2565 13086.359 -13086.359
|
|
Loop time of 0.043787 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2023.52530249 -2213.23910022 -2213.25650649
|
|
Force two-norm initial, final = 72.9083 0.740445
|
|
Force max component initial, final = 7.24121 0.0685478
|
|
Final line search alpha, max atom move = 0.125 0.00856847
|
|
Iterations, force evaluations = 21 37
|
|
|
|
Pair time (%) = 0.56821 (1297.67)
|
|
Neigh time (%) = 0.010011 (22.8629)
|
|
Comm time (%) = 0.00337768 (7.71388)
|
|
Outpt time (%) = 0.00165772 (3.78588)
|
|
Other time (%) = -0.539469 (-1232.03)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2560 9.6005303e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2570 1.0526617e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
|
|
2580 5.1405009e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
|
|
2590 2.7644382e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
|
|
2600 1.089675e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
|
|
2610 5.2259136e-07 -2213.3081 -2213.3081 -3386.2198 3386.2198
|
|
2620 1.9722125e-06 -2213.3089 -2213.3089 -3386.1114 3386.1114
|
|
2630 9.3118491e-06 -2213.3124 -2213.3124 -3385.5892 3385.5892
|
|
2640 1.8193123e-05 -2213.3202 -2213.3202 -3385.1484 3385.1484
|
|
2650 2.2007879e-05 -2213.3313 -2213.3313 -3383.6117 3383.6117
|
|
2660 7.7275323e-07 -2213.3365 -2213.3365 -3383.1363 3383.1363
|
|
2670 3.4977016e-07 -2213.3372 -2213.3372 -3383.5809 3383.5809
|
|
2680 3.2425032e-08 -2213.3372 -2213.3372 -3383.4578 3383.4578
|
|
2690 1.8154681e-07 -2213.3373 -2213.3373 -3383.465 3383.465
|
|
2700 5.119908e-10 -2213.3374 -2213.3374 -3383.4202 3383.4202
|
|
2710 5.2213994e-10 -2213.3374 -2213.3374 -3383.3874 3383.3874
|
|
2720 4.9877513e-09 -2213.3374 -2213.3374 -3383.3973 3383.3973
|
|
2730 1.1610542e-08 -2213.3374 -2213.3374 -3383.3986 3383.3986
|
|
Loop time of 0.180417 on 1 procs for 180 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30773729 -2213.33738396 -2213.33738459
|
|
Force two-norm initial, final = 0.333398 0.00304618
|
|
Force max component initial, final = 0.0311417 0.000256332
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 180 180
|
|
|
|
Pair time (%) = 0.158065 (87.6108)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00149179 (0.826854)
|
|
Outpt time (%) = 0.0011301 (0.626384)
|
|
Other time (%) = 0.0197303 (10.936)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2730 0 -2213.3374 -2213.3374 -3383.3986 3383.3986
|
|
2731 6.4988429e-17 -2213.3374 -2213.3374 -3383.3986 3383.3986
|
|
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 =
|
|
-2213.33738459 -2213.33738459 -2213.33738459
|
|
Force two-norm initial, final = 0.00304618 0.00304618
|
|
Force max component initial, final = 0.000256332 0.000256332
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00183988 (86.2138)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 2.00272e-05 (0.938443)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000274181 (12.8477)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083
|
|
2560 2399.562 -2023.8977 -2023.8977 16922.513 -16922.513
|
|
2570 2505.834 -2030.9726 -2030.9726 17307.371 -17307.371
|
|
2580 2509.071 -2031.3488 -2031.3488 18716.523 -18716.523
|
|
2590 2443.2089 -2027.3221 -2027.3221 18486.498 -18486.498
|
|
2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973
|
|
Loop time of 0.117696 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973
|
|
2622 2395.1401 -2213.2931 -2213.2931 13063.729 -13063.729
|
|
Loop time of 0.0580759 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.48636154 -2213.27815624 -2213.29314283
|
|
Force two-norm initial, final = 74.9637 0.37443
|
|
Force max component initial, final = 8.26083 0.037228
|
|
Final line search alpha, max atom move = 0.03125 0.00116338
|
|
Iterations, force evaluations = 22 53
|
|
|
|
Pair time (%) = 0.171353 (295.05)
|
|
Neigh time (%) = 0.0033493 (5.76711)
|
|
Comm time (%) = 0.000968933 (1.66839)
|
|
Outpt time (%) = 0.000328779 (0.56612)
|
|
Other time (%) = -0.117924 (-203.051)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973
|
|
2610 2508.153 -2032.3201 -2032.3201 17173.143 -17173.143
|
|
2620 2548.4957 -2035.5167 -2035.5167 16815.715 -16815.715
|
|
2630 2373.4232 -2024.6431 -2024.6431 17307.063 -17307.063
|
|
2640 2360.5216 -2024.4463 -2024.4463 16717.554 -16717.554
|
|
2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432
|
|
Loop time of 0.11728 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432
|
|
2671 2443.9831 -2213.2321 -2213.2321 13390.413 -13390.413
|
|
Loop time of 0.0467091 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2030.59816425 -2213.21086997 -2213.23211955
|
|
Force two-norm initial, final = 69.5484 0.542258
|
|
Force max component initial, final = 7.12155 0.113353
|
|
Final line search alpha, max atom move = 0.0470921 0.00533804
|
|
Iterations, force evaluations = 21 39
|
|
|
|
Pair time (%) = 0.330032 (706.57)
|
|
Neigh time (%) = 0.006006 (12.8583)
|
|
Comm time (%) = 0.00178838 (3.82876)
|
|
Outpt time (%) = 0.000658035 (1.4088)
|
|
Other time (%) = -0.291776 (-624.666)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14250 ave 14250 max 14250 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14250
|
|
Ave neighs/atom = 27.8865
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.33276 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432
|
|
2660 2389.3387 -2027.6825 -2027.6825 14839.831 -14839.831
|
|
2670 2299.414 -2022.4097 -2022.4097 15161.323 -15161.323
|
|
2680 2388.6043 -2028.8634 -2028.8634 16324.683 -16324.683
|
|
2690 2476.1532 -2035.2556 -2035.2556 16965.787 -16965.787
|
|
2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59
|
|
Loop time of 0.117948 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.01941 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59
|
|
2724 2313.9374 -2210.7875 -2210.7875 12971.052 -12971.052
|
|
Loop time of 0.054229 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.20409952 -2210.76617742 -2210.78746295
|
|
Force two-norm initial, final = 73.1864 0.712523
|
|
Force max component initial, final = 7.31833 0.0715418
|
|
Final line search alpha, max atom move = 0.0365146 0.00261232
|
|
Iterations, force evaluations = 24 46
|
|
|
|
Pair time (%) = 0.496052 (914.734)
|
|
Neigh time (%) = 0.00935793 (17.2563)
|
|
Comm time (%) = 0.00267315 (4.92937)
|
|
Outpt time (%) = 0.000981092 (1.80916)
|
|
Other time (%) = -0.454835 (-838.729)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14236 ave 14236 max 14236 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14236
|
|
Ave neighs/atom = 27.8591
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2710 9.6005672e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2720 1.0527187e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
|
|
2730 5.142537e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
|
|
2740 2.7694851e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
|
|
2750 1.0998327e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
|
|
2760 5.4221128e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194
|
|
2770 2.3416191e-06 -2213.3089 -2213.3089 -3386.104 3386.104
|
|
2780 1.100216e-05 -2213.3129 -2213.3129 -3385.5221 3385.5221
|
|
2790 6.1192569e-08 -2213.3183 -2213.3183 -3385.1827 3385.1827
|
|
2800 2.111901e-06 -2213.3194 -2213.3194 -3385.181 3385.181
|
|
2810 1.0029987e-05 -2213.3239 -2213.3239 -3384.7773 3384.7773
|
|
2820 3.6031161e-07 -2213.3284 -2213.3284 -3384.2218 3384.2218
|
|
2830 4.457763e-06 -2213.3305 -2213.3305 -3384.0627 3384.0627
|
|
2840 4.4799243e-08 -2213.3353 -2213.3353 -3383.6666 3383.6666
|
|
2850 1.3090444e-07 -2213.3355 -2213.3355 -3383.5893 3383.5893
|
|
2860 8.7905601e-09 -2213.3359 -2213.3359 -3383.5453 3383.5453
|
|
2870 3.7503645e-07 -2213.3362 -2213.3362 -3383.5149 3383.5149
|
|
2880 2.0141791e-08 -2213.3368 -2213.3368 -3383.4518 3383.4518
|
|
2890 4.9354438e-08 -2213.3369 -2213.3369 -3383.4475 3383.4475
|
|
2900 2.1700238e-08 -2213.3369 -2213.3369 -3383.4456 3383.4456
|
|
Loop time of 0.198872 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.30773729 -2213.33687236 -2213.33687551
|
|
Force two-norm initial, final = 0.333398 0.024413
|
|
Force max component initial, final = 0.0311417 0.00153235
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174557 (87.7736)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00163031 (0.819776)
|
|
Outpt time (%) = 0.00132513 (0.666323)
|
|
Other time (%) = 0.0213594 (10.7403)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.3369 -2213.3369 -3383.4456 3383.4456
|
|
2910 5.147719e-13 -2213.3369 -2213.3369 -3383.4456 3383.4456
|
|
2920 5.6443933e-12 -2213.3369 -2213.3369 -3383.4456 3383.4456
|
|
2930 2.7565354e-11 -2213.3369 -2213.3369 -3383.4456 3383.4456
|
|
2940 1.4830849e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456
|
|
2950 5.8531766e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456
|
|
2960 2.8290392e-09 -2213.3369 -2213.3369 -3383.4454 3383.4454
|
|
2970 1.0772944e-08 -2213.3369 -2213.3369 -3383.445 3383.445
|
|
2980 5.0350424e-08 -2213.3369 -2213.3369 -3383.4427 3383.4427
|
|
2990 1.7685486e-07 -2213.337 -2213.337 -3383.4352 3383.4352
|
|
3000 6.2717153e-07 -2213.3373 -2213.3373 -3383.4082 3383.4082
|
|
3003 7.5555145e-07 -2213.3373 -2213.3373 -3383.3987 3383.3987
|
|
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 =
|
|
-2213.33687551 -2213.3373212 -2213.33734714
|
|
Force two-norm initial, final = 0.024413 0.00696948
|
|
Force max component initial, final = 0.00153235 0.000418265
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 103 103
|
|
|
|
Pair time (%) = 0.0906169 (87.7646)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000834942 (0.80866)
|
|
Outpt time (%) = 0.000659466 (0.638708)
|
|
Other time (%) = 0.0111387 (10.7881)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432
|
|
2710 2343.6551 -2024.6647 -2024.6647 16564.571 -16564.571
|
|
2720 2348.665 -2025.6239 -2025.6239 16980.892 -16980.892
|
|
2730 2513.4927 -2037.1624 -2037.1624 16381.432 -16381.432
|
|
2740 2463.6349 -2034.6962 -2034.6962 16671.827 -16671.827
|
|
2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056
|
|
Loop time of 0.117434 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.51532 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056
|
|
2772 2347.0842 -2213.2824 -2213.2824 12732.23 -12732.23
|
|
Loop time of 0.0570941 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.91907286 -2213.27375915 -2213.28237237
|
|
Force two-norm initial, final = 74.278 0.412714
|
|
Force max component initial, final = 8.14127 0.035698
|
|
Final line search alpha, max atom move = 0.0625 0.00223113
|
|
Iterations, force evaluations = 22 52
|
|
|
|
Pair time (%) = 0.259612 (454.709)
|
|
Neigh time (%) = 0.00267696 (4.68869)
|
|
Comm time (%) = 0.00174713 (3.06009)
|
|
Outpt time (%) = 0.000986576 (1.72798)
|
|
Other time (%) = -0.207928 (-364.185)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056
|
|
2760 2390.2468 -2031.6856 -2031.6856 17849.245 -17849.245
|
|
2770 2449.224 -2036.5301 -2036.5301 18083.461 -18083.461
|
|
2780 2435.6291 -2036.7445 -2036.7445 16753.677 -16753.677
|
|
2790 2332.3409 -2031.0581 -2031.0581 16263.404 -16263.404
|
|
2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283
|
|
Loop time of 0.116326 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.51532 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283
|
|
2820 2374.5055 -2213.2385 -2213.2385 12912.167 -12912.167
|
|
Loop time of 0.043828 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2034.98324883 -2213.21694986 -2213.23847023
|
|
Force two-norm initial, final = 69.705 0.712831
|
|
Force max component initial, final = 6.1533 0.0834477
|
|
Final line search alpha, max atom move = 0.11952 0.00997371
|
|
Iterations, force evaluations = 20 37
|
|
|
|
Pair time (%) = 0.413818 (944.187)
|
|
Neigh time (%) = 0.00598836 (13.6633)
|
|
Comm time (%) = 0.00256014 (5.84133)
|
|
Outpt time (%) = 0.00131059 (2.9903)
|
|
Other time (%) = -0.379849 (-866.682)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.82867 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283
|
|
2810 2345.2034 -2034.1541 -2034.1541 16006.109 -16006.109
|
|
2820 2406.0262 -2039.3031 -2039.3031 15638.84 -15638.84
|
|
2830 2295.9914 -2033.1509 -2033.1509 16338.215 -16338.215
|
|
2840 2267.8612 -2032.2819 -2032.2819 15745.553 -15745.553
|
|
2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402
|
|
Loop time of 0.118889 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.51532 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402
|
|
2871 2284.2687 -2213.2626 -2213.2626 12298.833 -12298.833
|
|
Loop time of 0.0482378 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2034.19932986 -2213.24585024 -2213.26262303
|
|
Force two-norm initial, final = 71.3078 0.520132
|
|
Force max component initial, final = 6.9861 0.0761579
|
|
Final line search alpha, max atom move = 0.051012 0.00388497
|
|
Iterations, force evaluations = 21 42
|
|
|
|
Pair time (%) = 0.574885 (1191.77)
|
|
Neigh time (%) = 0.00933242 (19.3467)
|
|
Comm time (%) = 0.00341082 (7.07084)
|
|
Outpt time (%) = 0.00164175 (3.40345)
|
|
Other time (%) = -0.541032 (-1121.59)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.32458 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2860 9.6005265e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
2870 1.0526557e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
|
|
2880 5.1402879e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
|
|
2890 2.76391e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
|
|
2900 1.0886108e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
|
|
2910 5.205218e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199
|
|
2920 1.9314695e-06 -2213.3089 -2213.3089 -3386.1123 3386.1123
|
|
2930 8.5232067e-06 -2213.3123 -2213.3123 -3385.6038 3385.6038
|
|
2940 1.9706706e-05 -2213.3202 -2213.3202 -3385.1613 3385.1613
|
|
2950 2.4016775e-05 -2213.3316 -2213.3316 -3383.6191 3383.6191
|
|
2960 7.8939539e-07 -2213.3368 -2213.3368 -3383.3306 3383.3306
|
|
2970 1.3352683e-07 -2213.3371 -2213.3371 -3383.5378 3383.5378
|
|
2980 4.0224003e-07 -2213.3373 -2213.3373 -3383.4222 3383.4222
|
|
2990 1.6431892e-08 -2213.3373 -2213.3373 -3383.3765 3383.3765
|
|
3000 1.5182755e-08 -2213.3373 -2213.3373 -3383.4018 3383.4018
|
|
3010 5.9109988e-08 -2213.3374 -2213.3374 -3383.3957 3383.3957
|
|
3018 3.0428528e-09 -2213.3374 -2213.3374 -3383.3969 3383.3969
|
|
Loop time of 0.167152 on 1 procs for 168 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30773729 -2213.33738367 -2213.33738403
|
|
Force two-norm initial, final = 0.333398 0.00413808
|
|
Force max component initial, final = 0.0311417 0.000340584
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 168 168
|
|
|
|
Pair time (%) = 0.147563 (88.2805)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135732 (0.812026)
|
|
Outpt time (%) = 0.00105071 (0.628596)
|
|
Other time (%) = 0.0171814 (10.2789)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.32458 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3018 0 -2213.3374 -2213.3374 -3383.3969 3383.3969
|
|
3019 1.1992884e-16 -2213.3374 -2213.3374 -3383.3969 3383.3969
|
|
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 =
|
|
-2213.33738403 -2213.33738403 -2213.33738403
|
|
Force two-norm initial, final = 0.00413808 0.00413808
|
|
Force max component initial, final = 0.000340584 0.000340584
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185084 (86.1694)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.699301)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000282049 (13.1313)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.32458 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283
|
|
2860 2308.2224 -2031.3722 -2031.3722 16047.213 -16047.213
|
|
2870 2399.5034 -2038.1001 -2038.1001 16301.299 -16301.299
|
|
2880 2401.8571 -2038.9646 -2038.9646 17443.728 -17443.728
|
|
2890 2330.9253 -2035.0154 -2035.0154 17155.205 -17155.205
|
|
2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895
|
|
Loop time of 0.116049 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 8.01123 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895
|
|
2921 2285.0298 -2213.2874 -2213.2874 12304.173 -12304.173
|
|
Loop time of 0.053014 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2032.61528191 -2213.27123208 -2213.28737549
|
|
Force two-norm initial, final = 73.3567 0.388733
|
|
Force max component initial, final = 8.01811 0.0459898
|
|
Final line search alpha, max atom move = 0.0625 0.00287436
|
|
Iterations, force evaluations = 21 48
|
|
|
|
Pair time (%) = 0.165432 (312.053)
|
|
Neigh time (%) = 0.00267243 (5.04099)
|
|
Comm time (%) = 0.000906467 (1.70986)
|
|
Outpt time (%) = 0.000341177 (0.64356)
|
|
Other time (%) = -0.116338 (-219.447)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.32458 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895
|
|
2910 2395.583 -2040.472 -2040.472 16037.111 -16037.111
|
|
2920 2435.2921 -2043.7029 -2043.7029 15748.747 -15748.747
|
|
2930 2268.8755 -2033.374 -2033.374 16290.236 -16290.236
|
|
2940 2263.4191 -2033.5766 -2033.5766 15792.943 -15792.943
|
|
2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895
|
|
Loop time of 0.116998 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 8.01123 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895
|
|
2971 2348.38 -2213.3177 -2213.3177 12742.437 -12742.437
|
|
Loop time of 0.0469632 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2039.67576345 -2213.30405916 -2213.3176514
|
|
Force two-norm initial, final = 68.237 0.34193
|
|
Force max component initial, final = 6.96146 0.0383874
|
|
Final line search alpha, max atom move = 0.0625 0.00239921
|
|
Iterations, force evaluations = 21 40
|
|
|
|
Pair time (%) = 0.324061 (690.031)
|
|
Neigh time (%) = 0.00532126 (11.3307)
|
|
Comm time (%) = 0.00172639 (3.67605)
|
|
Outpt time (%) = 0.000666857 (1.41996)
|
|
Other time (%) = -0.284812 (-606.458)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.32458 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895
|
|
2960 2299.1367 -2036.9189 -2036.9189 14295.043 -14295.043
|
|
2970 2219.9216 -2032.1403 -2032.1403 14599.715 -14599.715
|
|
2980 2314.6697 -2038.7476 -2038.7476 15656.206 -15656.206
|
|
2990 2379.1785 -2043.3695 -2043.3695 16456.989 -16456.989
|
|
3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718
|
|
Loop time of 0.117248 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 8.01123 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718
|
|
3024 2227.3368 -2210.7635 -2210.7635 12307.157 -12307.157
|
|
Loop time of 0.064961 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2033.73019482 -2210.74931666 -2210.76347178
|
|
Force two-norm initial, final = 71.9335 1.03445
|
|
Force max component initial, final = 7.31847 0.102997
|
|
Final line search alpha, max atom move = 0.0467854 0.00481875
|
|
Iterations, force evaluations = 24 59
|
|
|
|
Pair time (%) = 0.499922 (769.573)
|
|
Neigh time (%) = 0.00866699 (13.3418)
|
|
Comm time (%) = 0.00270987 (4.17153)
|
|
Outpt time (%) = 0.00099206 (1.52716)
|
|
Other time (%) = -0.44733 (-688.613)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.8205 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
3010 9.6005631e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
|
|
3020 1.0527124e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
|
|
3030 5.1423124e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
|
|
3040 2.7689276e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
|
|
3050 1.0987036e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
|
|
3060 5.3997042e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194
|
|
3070 2.295177e-06 -2213.3089 -2213.3089 -3386.1049 3386.1049
|
|
3080 1.0986514e-05 -2213.3128 -2213.3128 -3385.5282 3385.5282
|
|
3090 6.1282402e-08 -2213.3183 -2213.3183 -3385.1822 3385.1822
|
|
3100 2.0927763e-06 -2213.3194 -2213.3194 -3385.1815 3385.1815
|
|
3110 1.0226151e-05 -2213.324 -2213.324 -3384.7741 3384.7741
|
|
3120 3.5803268e-07 -2213.3284 -2213.3284 -3384.2177 3384.2177
|
|
3130 4.2017067e-06 -2213.3305 -2213.3305 -3384.0662 3384.0662
|
|
3140 4.2868623e-08 -2213.3353 -2213.3353 -3383.6572 3383.6572
|
|
3150 1.305227e-07 -2213.3355 -2213.3355 -3383.5849 3383.5849
|
|
3160 8.5793128e-09 -2213.336 -2213.336 -3383.5422 3383.5422
|
|
3170 3.644775e-07 -2213.3362 -2213.3362 -3383.5118 3383.5118
|
|
3180 1.9654919e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505
|
|
3190 4.7369717e-08 -2213.3369 -2213.3369 -3383.4463 3383.4463
|
|
3200 2.4346787e-09 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
Loop time of 0.204668 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.30773729 -2213.33699892 -2213.3369997
|
|
Force two-norm initial, final = 0.333398 0.0212534
|
|
Force max component initial, final = 0.0311417 0.0013171
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.174571 (85.2946)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162196 (0.792484)
|
|
Outpt time (%) = 0.00132132 (0.64559)
|
|
Other time (%) = 0.027154 (13.2673)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.8205 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3200 0 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
3210 3.9014827e-13 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
3220 4.2780847e-12 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
3230 2.0898395e-11 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
3240 1.1256561e-10 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
3250 4.4689517e-10 -2213.337 -2213.337 -3383.4338 3383.4338
|
|
3260 2.209164e-09 -2213.337 -2213.337 -3383.4337 3383.4337
|
|
3270 9.5148745e-09 -2213.337 -2213.337 -3383.4333 3383.4333
|
|
3280 5.4015952e-08 -2213.337 -2213.337 -3383.431 3383.431
|
|
3290 1.3899383e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248
|
|
3300 3.8947313e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055
|
|
3310 1.2004426e-10 -2213.3373 -2213.3373 -3383.399 3383.399
|
|
3315 1.5451673e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989
|
|
Loop time of 0.11797 on 1 procs for 115 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3369997 -2213.33734538 -2213.33734564
|
|
Force two-norm initial, final = 0.0212534 0.00709388
|
|
Force max component initial, final = 0.0013171 0.000425677
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 115 115
|
|
|
|
Pair time (%) = 0.100959 (85.5803)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000939131 (0.796076)
|
|
Outpt time (%) = 0.00074935 (0.635204)
|
|
Other time (%) = 0.0153224 (12.9884)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.8205 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076
|
|
2260 2319.0508 -2035.9902 -2035.9902 15656.009 -15656.009
|
|
2270 2325.6827 -2036.7557 -2036.7557 17063.886 -17063.886
|
|
2280 2368.879 -2039.9236 -2039.9236 16905.83 -16905.83
|
|
2290 2403.9336 -2042.5765 -2042.5765 17570.785 -17570.785
|
|
2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984
|
|
Loop time of 0.117224 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984
|
|
2323 2378.7995 -2213.2945 -2213.2945 12958.709 -12958.709
|
|
Loop time of 0.0538719 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2041.31789911 -2213.2842247 -2213.29448215
|
|
Force two-norm initial, final = 68.862 0.487869
|
|
Force max component initial, final = 6.57875 0.0890506
|
|
Final line search alpha, max atom move = 0.0465056 0.00414135
|
|
Iterations, force evaluations = 23 48
|
|
|
|
Pair time (%) = 0.266598 (494.873)
|
|
Neigh time (%) = 0.002666 (4.94877)
|
|
Comm time (%) = 0.00180745 (3.35509)
|
|
Outpt time (%) = 0.00107455 (1.99464)
|
|
Other time (%) = -0.218274 (-405.172)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984
|
|
2310 2275.3046 -2034.8752 -2034.8752 17656.553 -17656.553
|
|
2320 2289.8598 -2036.1139 -2036.1139 16450.356 -16450.356
|
|
2330 2406.5261 -2043.9869 -2043.9869 14342.721 -14342.721
|
|
2340 2391.997 -2043.2228 -2043.2228 13238.398 -13238.398
|
|
2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265
|
|
Loop time of 0.117046 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265
|
|
2373 2194.0899 -2213.3023 -2213.3023 11676.689 -11676.689
|
|
Loop time of 0.0515718 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2030.31025969 -2213.28916145 -2213.30228136
|
|
Force two-norm initial, final = 70.838 0.447837
|
|
Force max component initial, final = 5.94692 0.0972924
|
|
Final line search alpha, max atom move = 0.0833014 0.00810459
|
|
Iterations, force evaluations = 23 45
|
|
|
|
Pair time (%) = 0.429084 (832.012)
|
|
Neigh time (%) = 0.00599766 (11.6297)
|
|
Comm time (%) = 0.00270057 (5.23651)
|
|
Outpt time (%) = 0.00141454 (2.74285)
|
|
Other time (%) = -0.387625 (-751.621)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265
|
|
2360 2178.8044 -2029.2369 -2029.2369 14480.576 -14480.576
|
|
2370 2245.0871 -2033.2579 -2033.2579 15216.248 -15216.248
|
|
2380 2320.3954 -2037.6522 -2037.6522 14192.655 -14192.655
|
|
2390 2354.8245 -2039.1962 -2039.1962 13908.948 -13908.948
|
|
2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777
|
|
Loop time of 0.117428 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777
|
|
2420 2299.0964 -2213.2722 -2213.2722 12402.098 -12402.098
|
|
Loop time of 0.0396421 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2034.69182896 -2213.25123781 -2213.27219134
|
|
Force two-norm initial, final = 69.8287 0.506331
|
|
Force max component initial, final = 6.73373 0.104101
|
|
Final line search alpha, max atom move = 0.0869151 0.00904796
|
|
Iterations, force evaluations = 20 32
|
|
|
|
Pair time (%) = 0.580918 (1465.41)
|
|
Neigh time (%) = 0.00868964 (21.9202)
|
|
Comm time (%) = 0.0034554 (8.71649)
|
|
Outpt time (%) = 0.00173998 (4.38922)
|
|
Other time (%) = -0.555161 (-1400.43)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14252 ave 14252 max 14252 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14252
|
|
Ave neighs/atom = 27.8904
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777
|
|
2410 2312.5358 -2034.6304 -2034.6304 13641.296 -13641.296
|
|
2420 2340.9576 -2035.4216 -2035.4216 13534.831 -13534.831
|
|
2430 2218.5743 -2026.1535 -2026.1535 15210.944 -15210.944
|
|
2440 2350.6064 -2033.5363 -2033.5363 14502.887 -14502.887
|
|
2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854
|
|
Loop time of 0.118462 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.03577 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854
|
|
2474 2393.4283 -2213.3047 -2213.3047 13049.804 -13049.804
|
|
Loop time of 0.057394 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2034.89224497 -2213.29522021 -2213.3046868
|
|
Force two-norm initial, final = 68.3686 0.299713
|
|
Force max component initial, final = 6.63573 0.0331465
|
|
Final line search alpha, max atom move = 0.0625 0.00207166
|
|
Iterations, force evaluations = 24 51
|
|
|
|
Pair time (%) = 0.749796 (1306.4)
|
|
Neigh time (%) = 0.0127156 (22.1549)
|
|
Comm time (%) = 0.00441647 (7.69499)
|
|
Outpt time (%) = 0.00206804 (3.60324)
|
|
Other time (%) = -0.711602 (-1239.85)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.2957 -2213.2957 -3384.9846 3384.9846
|
|
2460 1.3985674e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847
|
|
2470 1.5334507e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849
|
|
2480 7.4876747e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858
|
|
2490 4.0249422e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911
|
|
2500 1.583497e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103
|
|
2510 7.5314635e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048
|
|
2520 2.7410484e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954
|
|
2530 1.1409208e-05 -2213.3018 -2213.3018 -3386.0237 3386.0237
|
|
2540 2.5881411e-05 -2213.3123 -2213.3123 -3384.1134 3384.1134
|
|
2550 3.9766196e-05 -2213.3321 -2213.3321 -3384.071 3384.071
|
|
2560 1.6186196e-06 -2213.3347 -2213.3347 -3385.4588 3385.4588
|
|
2570 4.118754e-07 -2213.3355 -2213.3355 -3384.2904 3384.2904
|
|
2580 1.996525e-06 -2213.3365 -2213.3365 -3383.785 3383.785
|
|
2590 7.2334968e-09 -2213.3373 -2213.3373 -3383.0517 3383.0517
|
|
2600 8.096175e-09 -2213.3373 -2213.3373 -3383.28 3383.28
|
|
2610 5.2306913e-08 -2213.3374 -2213.3374 -3383.3649 3383.3649
|
|
2620 9.0423292e-10 -2213.3374 -2213.3374 -3383.3776 3383.3776
|
|
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 =
|
|
-2213.2957145 -2213.33738303 -2213.33738317
|
|
Force two-norm initial, final = 0.402399 0.00334355
|
|
Force max component initial, final = 0.0392624 0.00032889
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.150564 (88.2815)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139618 (0.818633)
|
|
Outpt time (%) = 0.00105715 (0.619846)
|
|
Other time (%) = 0.0175326 (10.28)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2620 0 -2213.3374 -2213.3374 -3383.3776 3383.3776
|
|
2621 7.8296179e-17 -2213.3374 -2213.3374 -3383.3776 3383.3776
|
|
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 =
|
|
-2213.33738317 -2213.33738317 -2213.33738317
|
|
Force two-norm initial, final = 0.00334355 0.00334355
|
|
Force max component initial, final = 0.00032889 0.00032889
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186491 (86.2213)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.705467)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000282764 (13.0732)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777
|
|
2460 2383.9359 -2038.8713 -2038.8713 14155.622 -14155.622
|
|
2470 2362.217 -2036.039 -2036.039 14710.785 -14710.785
|
|
2480 2297.1811 -2030.4164 -2030.4164 15883.965 -15883.965
|
|
2490 2240.1837 -2025.3339 -2025.3339 15214.101 -15214.101
|
|
2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44
|
|
Loop time of 0.117923 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44
|
|
2522 2257.033 -2213.3096 -2213.3096 12113.172 -12113.172
|
|
Loop time of 0.0452058 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.05896975 -2213.29262507 -2213.30963817
|
|
Force two-norm initial, final = 71.8207 0.346928
|
|
Force max component initial, final = 6.04087 0.0350831
|
|
Final line search alpha, max atom move = 0.0604482 0.00212071
|
|
Iterations, force evaluations = 22 38
|
|
|
|
Pair time (%) = 0.158976 (351.671)
|
|
Neigh time (%) = 0.00333381 (7.37473)
|
|
Comm time (%) = 0.000846148 (1.87177)
|
|
Outpt time (%) = 0.000326872 (0.723075)
|
|
Other time (%) = -0.118277 (-261.64)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44
|
|
2510 2461.6666 -2037.0999 -2037.0999 13795.395 -13795.395
|
|
2520 2480.6252 -2036.9962 -2036.9962 14798.622 -14798.622
|
|
2530 2360.52 -2027.9826 -2027.9826 16956.588 -16956.588
|
|
2540 2343.9038 -2025.8956 -2025.8956 18209.282 -18209.282
|
|
2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031
|
|
Loop time of 0.117664 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031
|
|
2573 2457.6899 -2213.3154 -2213.3154 13501.778 -13501.778
|
|
Loop time of 0.0538919 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2032.43313031 -2213.29338298 -2213.3154064
|
|
Force two-norm initial, final = 70.1299 0.659436
|
|
Force max component initial, final = 6.75773 0.0561015
|
|
Final line search alpha, max atom move = 0.125 0.00701268
|
|
Iterations, force evaluations = 23 48
|
|
|
|
Pair time (%) = 0.325059 (603.169)
|
|
Neigh time (%) = 0.00600481 (11.1423)
|
|
Comm time (%) = 0.0017283 (3.20697)
|
|
Outpt time (%) = 0.000654936 (1.21528)
|
|
Other time (%) = -0.279555 (-518.733)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031
|
|
2560 2493.0767 -2033.8981 -2033.8981 18394.123 -18394.123
|
|
2570 2468.5312 -2031.5936 -2031.5936 17798.883 -17798.883
|
|
2580 2424.1114 -2028.1133 -2028.1133 18209.235 -18209.235
|
|
2590 2426.7516 -2027.8188 -2027.8188 16663.946 -16663.946
|
|
2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669
|
|
Loop time of 0.118849 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669
|
|
2621 2382.1481 -2213.2596 -2213.2596 12988.892 -12988.892
|
|
Loop time of 0.045181 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.44102729 -2213.24013597 -2213.25957869
|
|
Force two-norm initial, final = 73.0229 1.02592
|
|
Force max component initial, final = 7.04465 0.0948487
|
|
Final line search alpha, max atom move = 0.123571 0.0117206
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.483072 (1069.19)
|
|
Neigh time (%) = 0.00936127 (20.7195)
|
|
Comm time (%) = 0.00255799 (5.66165)
|
|
Outpt time (%) = 0.000987768 (2.18625)
|
|
Other time (%) = -0.450798 (-997.759)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669
|
|
2610 2370.7457 -2023.2614 -2023.2614 16798.7 -16798.7
|
|
2620 2394.3652 -2024.3563 -2024.3563 17052.917 -17052.917
|
|
2630 2489.8646 -2030.2034 -2030.2034 16508.59 -16508.59
|
|
2640 2436.033 -2026.2676 -2026.2676 16494.473 -16494.473
|
|
2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142
|
|
Loop time of 0.119503 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142
|
|
2672 2465.3981 -2212.7655 -2212.7655 13750.586 -13750.586
|
|
Loop time of 0.0563061 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.91738794 -2212.75189534 -2212.76547181
|
|
Force two-norm initial, final = 71.0059 0.70075
|
|
Force max component initial, final = 6.54878 0.1032
|
|
Final line search alpha, max atom move = 0.125 0.0129
|
|
Iterations, force evaluations = 22 51
|
|
|
|
Pair time (%) = 0.652662 (1159.13)
|
|
Neigh time (%) = 0.0127194 (22.5897)
|
|
Comm time (%) = 0.00348425 (6.18805)
|
|
Outpt time (%) = 0.00131392 (2.33354)
|
|
Other time (%) = -0.613873 (-1090.24)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14266 ave 14266 max 14266 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14266
|
|
Ave neighs/atom = 27.9178
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.84503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142
|
|
2660 2426.9355 -2025.1391 -2025.1391 16947.884 -16947.884
|
|
2670 2489.1221 -2029.0694 -2029.0694 17449.285 -17449.285
|
|
2680 2512.5351 -2030.5323 -2030.5323 18965.434 -18965.434
|
|
2690 2463.3935 -2027.371 -2027.371 18791.597 -18791.597
|
|
2700 2397.973 -2023.1965 -2023.1965 19027.318 -19027.318
|
|
Loop time of 0.117567 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.53168 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2397.973 -2023.1965 -2023.1965 19027.318 -19027.318
|
|
2719 2397.973 -2213.2289 -2213.2289 13066.948 -13066.948
|
|
Loop time of 0.0409472 on 1 procs for 19 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2023.19653013 -2213.20835111 -2213.22889348
|
|
Force two-norm initial, final = 75.1987 0.530036
|
|
Force max component initial, final = 8.51211 0.0541313
|
|
Final line search alpha, max atom move = 0.0625 0.0033832
|
|
Iterations, force evaluations = 19 33
|
|
|
|
Pair time (%) = 0.804576 (1964.91)
|
|
Neigh time (%) = 0.0167153 (40.8216)
|
|
Comm time (%) = 0.0042932 (10.4847)
|
|
Outpt time (%) = 0.0016396 (4.00419)
|
|
Other time (%) = -0.786277 (-1920.22)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.2957 -2213.2957 -3384.9846 3384.9846
|
|
2710 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847
|
|
2720 1.5334472e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849
|
|
2730 7.4875518e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858
|
|
2740 4.0246374e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911
|
|
2750 1.582882e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103
|
|
2760 7.5194123e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048
|
|
2770 2.7164565e-06 -2213.2973 -2213.2973 -3385.3945 3385.3945
|
|
2780 1.0700904e-05 -2213.3017 -2213.3017 -3386.0261 3386.0261
|
|
2790 2.5146356e-05 -2213.3119 -2213.3119 -3384.1796 3384.1796
|
|
2800 4.3452265e-05 -2213.3323 -2213.3323 -3383.9316 3383.9316
|
|
2810 1.3473115e-06 -2213.3352 -2213.3352 -3384.9125 3384.9125
|
|
2820 3.7884306e-07 -2213.3356 -2213.3356 -3384.1341 3384.1341
|
|
2830 1.4739214e-06 -2213.3364 -2213.3364 -3383.9877 3383.9877
|
|
2840 5.048003e-08 -2213.3372 -2213.3372 -3383.8083 3383.8083
|
|
2850 1.138462e-08 -2213.3373 -2213.3373 -3383.2983 3383.2983
|
|
2860 8.1833893e-08 -2213.3373 -2213.3373 -3383.3944 3383.3944
|
|
2870 1.031283e-07 -2213.3374 -2213.3374 -3383.2084 3383.2084
|
|
2874 2.65024e-09 -2213.3374 -2213.3374 -3383.3515 3383.3515
|
|
Loop time of 0.172697 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2957145 -2213.33738081 -2213.33738121
|
|
Force two-norm initial, final = 0.402399 0.00367138
|
|
Force max component initial, final = 0.0392624 0.000342469
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.153516 (88.8931)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140858 (0.815635)
|
|
Outpt time (%) = 0.00111842 (0.64762)
|
|
Other time (%) = 0.0166543 (9.64362)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2874 0 -2213.3374 -2213.3374 -3383.3515 3383.3515
|
|
2875 9.4403035e-17 -2213.3374 -2213.3374 -3383.3515 3383.3515
|
|
Loop time of 0.00213385 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738121 -2213.33738121 -2213.33738121
|
|
Force two-norm initial, final = 0.00367138 0.00367138
|
|
Force max component initial, final = 0.000342469 0.000342469
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184798 (86.6034)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.33514e-05 (0.625698)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000272512 (12.7709)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142
|
|
2710 2437.2493 -2026.2525 -2026.2525 16505.187 -16505.187
|
|
2720 2491.4494 -2030.1356 -2030.1356 16529.361 -16529.361
|
|
2730 2396.0306 -2024.2446 -2024.2446 17076.319 -17076.319
|
|
2740 2372.3659 -2023.1318 -2023.1318 16819.662 -16819.662
|
|
2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111
|
|
Loop time of 0.119643 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111
|
|
2773 2383.2495 -2213.2838 -2213.2838 12977.326 -12977.326
|
|
Loop time of 0.0548911 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.29580137 -2213.26847823 -2213.28375972
|
|
Force two-norm initial, final = 73.0431 0.766911
|
|
Force max component initial, final = 7.0471 0.106827
|
|
Final line search alpha, max atom move = 0.125 0.0133534
|
|
Iterations, force evaluations = 23 49
|
|
|
|
Pair time (%) = 0.170182 (310.036)
|
|
Neigh time (%) = 0.00335884 (6.1191)
|
|
Comm time (%) = 0.000928879 (1.69222)
|
|
Outpt time (%) = 0.000324726 (0.591582)
|
|
Other time (%) = -0.119903 (-218.439)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111
|
|
2760 2427.0521 -2027.674 -2027.674 16662.714 -16662.714
|
|
2770 2423.6251 -2028.0077 -2028.0077 18196.927 -18196.927
|
|
2780 2466.7116 -2031.5334 -2031.5334 17771.548 -17771.548
|
|
2790 2489.738 -2033.9192 -2033.9192 18351.703 -18351.703
|
|
2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21
|
|
Loop time of 0.118649 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21
|
|
2824 2453.0846 -2213.2847 -2213.2847 13454.766 -13454.766
|
|
Loop time of 0.0611351 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2032.59781896 -2213.27199291 -2213.28472251
|
|
Force two-norm initial, final = 70.0792 0.534142
|
|
Force max component initial, final = 6.75299 0.0470804
|
|
Final line search alpha, max atom move = 0.0625 0.00294253
|
|
Iterations, force evaluations = 24 56
|
|
|
|
Pair time (%) = 0.34365 (562.116)
|
|
Neigh time (%) = 0.00671792 (10.9887)
|
|
Comm time (%) = 0.00189829 (3.10507)
|
|
Outpt time (%) = 0.000648499 (1.06076)
|
|
Other time (%) = -0.29178 (-477.27)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21
|
|
2810 2337.9933 -2026.2305 -2026.2305 18134.654 -18134.654
|
|
2820 2353.0121 -2028.4762 -2028.4762 16877.021 -16877.021
|
|
2830 2471.4568 -2037.6389 -2037.6389 14725.413 -14725.413
|
|
2840 2451.9267 -2037.9139 -2037.9139 13717.527 -13717.527
|
|
2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704
|
|
Loop time of 0.117774 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704
|
|
2873 2248.4655 -2213.289 -2213.289 12047.305 -12047.305
|
|
Loop time of 0.05144 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.0434545 -2213.28086912 -2213.28897016
|
|
Force two-norm initial, final = 71.6733 0.514322
|
|
Force max component initial, final = 6.03009 0.0515269
|
|
Final line search alpha, max atom move = 0.125 0.00644086
|
|
Iterations, force evaluations = 23 45
|
|
|
|
Pair time (%) = 0.50674 (985.109)
|
|
Neigh time (%) = 0.010052 (19.5411)
|
|
Comm time (%) = 0.00278354 (5.41123)
|
|
Outpt time (%) = 0.000971794 (1.88918)
|
|
Other time (%) = -0.469107 (-911.95)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704
|
|
2860 2233.2704 -2026.3827 -2026.3827 15162.212 -15162.212
|
|
2870 2292.9258 -2031.4555 -2031.4555 15873.316 -15873.316
|
|
2880 2360.2695 -2036.9049 -2036.9049 14741.351 -14741.351
|
|
2890 2386.3179 -2039.562 -2039.562 14247.725 -14247.725
|
|
2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294
|
|
Loop time of 0.118538 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294
|
|
2921 2304.6712 -2213.2924 -2213.2924 12446.447 -12446.447
|
|
Loop time of 0.0456779 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2035.02657724 -2213.27711898 -2213.29235697
|
|
Force two-norm initial, final = 69.864 0.559422
|
|
Force max component initial, final = 6.73888 0.0558328
|
|
Final line search alpha, max atom move = 0.125 0.0069791
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.664897 (1455.62)
|
|
Neigh time (%) = 0.013386 (29.3052)
|
|
Comm time (%) = 0.00361133 (7.90607)
|
|
Outpt time (%) = 0.00130892 (2.86554)
|
|
Other time (%) = -0.637526 (-1395.7)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.34094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294
|
|
2910 2291.6422 -2034.8567 -2034.8567 13542.626 -13542.626
|
|
2920 2308.8307 -2036.5391 -2036.5391 13162.336 -13162.336
|
|
2930 2178.5293 -2028.2823 -2028.2823 14668.899 -14668.899
|
|
2940 2296.3068 -2036.1853 -2036.1853 13937.746 -13937.746
|
|
2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297
|
|
Loop time of 0.118081 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.02759 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297
|
|
2972 2333.9507 -2213.267 -2213.267 12639.459 -12639.459
|
|
Loop time of 0.0502939 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2038.63388289 -2213.25079848 -2213.26696081
|
|
Force two-norm initial, final = 67.626 0.410782
|
|
Force max component initial, final = 6.58942 0.0411416
|
|
Final line search alpha, max atom move = 0.0625 0.00257135
|
|
Iterations, force evaluations = 22 44
|
|
|
|
Pair time (%) = 0.82713 (1644.59)
|
|
Neigh time (%) = 0.0167482 (33.3006)
|
|
Comm time (%) = 0.00449753 (8.94249)
|
|
Outpt time (%) = 0.00163507 (3.25104)
|
|
Other time (%) = -0.799716 (-1590.09)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14260 ave 14260 max 14260 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14260
|
|
Ave neighs/atom = 27.9061
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 0 -2213.2957 -2213.2957 -3384.9846 3384.9846
|
|
2960 1.3985674e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847
|
|
2970 1.5334509e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849
|
|
2980 7.4876818e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858
|
|
2990 4.0249596e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911
|
|
3000 1.5835302e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103
|
|
3010 7.5319475e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048
|
|
3020 2.7406435e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954
|
|
3030 1.1202953e-05 -2213.3018 -2213.3018 -3386.025 3386.025
|
|
3040 2.4958602e-05 -2213.3121 -2213.3121 -3384.155 3384.155
|
|
3050 4.1084204e-05 -2213.332 -2213.332 -3384.0447 3384.0447
|
|
3060 1.8525651e-06 -2213.3347 -2213.3347 -3385.1743 3385.1743
|
|
3070 4.096729e-07 -2213.3355 -2213.3355 -3384.2666 3384.2666
|
|
3080 1.9103886e-06 -2213.3365 -2213.3365 -3383.7947 3383.7947
|
|
3090 1.0906734e-08 -2213.3373 -2213.3373 -3383.0996 3383.0996
|
|
3100 9.2785612e-09 -2213.3373 -2213.3373 -3383.2363 3383.2363
|
|
3110 4.9924971e-08 -2213.3374 -2213.3374 -3383.3814 3383.3814
|
|
3117 6.1950768e-10 -2213.3374 -2213.3374 -3383.3869 3383.3869
|
|
Loop time of 0.167822 on 1 procs for 167 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2957145 -2213.33738375 -2213.33738388
|
|
Force two-norm initial, final = 0.402399 0.00355548
|
|
Force max component initial, final = 0.0392624 0.000471793
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 167 167
|
|
|
|
Pair time (%) = 0.147514 (87.8991)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139213 (0.829526)
|
|
Outpt time (%) = 0.00106716 (0.635889)
|
|
Other time (%) = 0.0178487 (10.6355)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3117 0 -2213.3374 -2213.3374 -3383.3869 3383.3869
|
|
3118 8.8536456e-17 -2213.3374 -2213.3374 -3383.3869 3383.3869
|
|
Loop time of 0.00220394 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738388 -2213.33738388 -2213.33738388
|
|
Force two-norm initial, final = 0.00355548 0.00355548
|
|
Force max component initial, final = 0.000471793 0.000471793
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018599 (84.3899)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.692341)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000328779 (14.9178)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.83685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294
|
|
2960 2376.5886 -2039.6672 -2039.6672 14165.747 -14165.747
|
|
2970 2345.2795 -2037.4483 -2037.4483 14560.398 -14560.398
|
|
2980 2273.1008 -2032.4653 -2032.4653 15624.51 -15624.51
|
|
2990 2208.6278 -2027.8486 -2027.8486 14867.344 -14867.344
|
|
3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289
|
|
Loop time of 0.117953 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.5235 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289
|
|
3021 2221.2585 -2213.2534 -2213.2534 11868.862 -11868.862
|
|
Loop time of 0.0463531 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.09050397 -2213.23406233 -2213.25337161
|
|
Force two-norm initial, final = 71.2715 0.432517
|
|
Force max component initial, final = 5.99051 0.0906367
|
|
Final line search alpha, max atom move = 0.0561718 0.00509123
|
|
Iterations, force evaluations = 21 40
|
|
|
|
Pair time (%) = 0.160791 (346.882)
|
|
Neigh time (%) = 0.00268149 (5.78493)
|
|
Comm time (%) = 0.000849962 (1.83367)
|
|
Outpt time (%) = 0.000333786 (0.720094)
|
|
Other time (%) = -0.118303 (-255.221)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14258 ave 14258 max 14258 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14258
|
|
Ave neighs/atom = 27.9022
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Loop time of 25.5788 on 1 procs for 21 steps with 511 atoms
|
|
|
|
TAD stats:
|
|
NEB time (%) = 6.39925 (25.0178)
|
|
Dynamics time (%) = 12.7815 (49.9691)
|
|
Quench time (%) = 5.57073 (21.7788)
|
|
Comm time (%) = 0 (0)
|
|
Output time (%) = 0.00895023 (0.0349909)
|
|
Other time (%) = 0.815659 (3.18881)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14258 ave 14258 max 14258 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14258
|
|
Ave neighs/atom = 27.9022
|
|
Neighbor list builds = 280
|
|
Dangerous builds = 0
|