forked from lijiext/lammps
12326 lines
508 KiB
Groff
12326 lines
508 KiB
Groff
LAMMPS (1 Feb 2014)
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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 = 2.0318 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 2397.3877 -2211.666 0 -2053.6238 16437.395
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10 1408.3954 -2139.6418 0 -2046.7966 19704.911
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20 1093.6239 -2098.8191 0 -2026.7244 19039.499
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30 1697.5623 -2125.7046 0 -2013.7967 14407.763
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40 1432.3638 -2098.9446 0 -2004.5194 13762.586
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50 1355.5121 -2075.899 0 -1986.54 15232.765
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60 1740.8873 -2091.9136 0 -1977.1496 12856.126
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70 1729.3154 -2080.3289 0 -1966.3278 13304.077
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80 1544.9927 -2060.2808 0 -1958.4307 14545.574
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90 1856.846 -2074.3867 0 -1951.9784 14679.213
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100 1926.6837 -2075.6481 0 -1948.6359 15581.373
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110 1952.0127 -2066.2941 0 -1937.6122 17867.407
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120 2127.5273 -2070.5556 0 -1930.3033 18800.477
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130 2263.2625 -2070.7786 0 -1921.5783 17480.258
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140 2108.2074 -2055.1663 0 -1916.1876 18061.09
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150 2108.0709 -2056.9914 0 -1918.0217 16185.697
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160 2250.38 -2061.9776 0 -1913.6265 14775.208
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170 2094.3406 -2051.5912 0 -1913.5267 15618.246
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180 2133.2342 -2054.0585 0 -1913.43 14703.698
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190 2167.8664 -2054.4793 0 -1911.5678 14412.634
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200 2081.1592 -2044.2284 0 -1907.0328 16067.013
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210 2193.7422 -2046.2424 0 -1901.6251 17491.305
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220 2402.1726 -2058.7802 0 -1900.4225 16445.048
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230 2236.7528 -2050.463 0 -1903.0103 15555.164
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240 2073.9668 -2040.1169 0 -1903.3955 14943.188
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250 2257.4854 -2050.8203 0 -1902.0008 15445.431
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260 2315.568 -2051.1362 0 -1898.4877 16359.564
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270 2262.0937 -2049.0576 0 -1899.9343 15948.584
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280 2309.251 -2049.7917 0 -1897.5597 14754.994
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290 2222.9618 -2047.2347 0 -1900.6911 14707.58
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300 2150.8078 -2041.3575 0 -1899.5705 16172.518
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310 2228.9047 -2040.8171 0 -1893.8817 17426.066
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320 2376.2682 -2048.5423 0 -1891.8923 15802.606
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330 2320.7227 -2042.4295 0 -1889.4413 16474.996
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340 2310.4682 -2042.508 0 -1890.1957 16597.877
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350 2466.8374 -2045.3922 0 -1882.7716 17771.513
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360 2382.7707 -2044.9519 0 -1887.8733 16757.953
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370 2318.9975 -2047.2097 0 -1894.3352 15267.698
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380 2227.9435 -2038.9468 0 -1892.0748 15167.633
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390 2241.238 -2035.6191 0 -1887.8707 16413.388
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400 2298.3869 -2035.5143 0 -1883.9985 17573.361
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410 2439.1094 -2041.2185 0 -1880.4259 17417.366
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420 2438.0816 -2040.4181 0 -1879.6933 17000.799
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430 2419.621 -2039.4524 0 -1879.9446 17277.841
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440 2400.3962 -2036.392 0 -1878.1515 17353.749
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450 2400.084 -2034.8541 0 -1876.6341 17301.395
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460 2443.232 -2038.2591 0 -1877.1947 15880.125
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470 2399.563 -2032.3026 0 -1874.117 14524.504
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480 2379.1642 -2028.2813 0 -1871.4404 15080.571
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490 2257.134 -2030.7105 0 -1881.9142 13267.538
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500 2303.4365 -2033.254 0 -1881.4053 13303.626
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510 2224.8834 -2029.9027 0 -1883.2324 15142.358
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520 2259.6418 -2032.3898 0 -1883.4281 14426.825
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530 2244.3528 -2036.563 0 -1888.6093 13611.835
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540 2289.2186 -2033.577 0 -1882.6656 14593.524
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550 2314.1805 -2030.4002 0 -1877.8432 16550.978
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560 2434.1597 -2038.2171 0 -1877.7507 15320.174
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570 2356.8023 -2033.9511 0 -1878.5843 15767.645
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580 2448.0436 -2037.9988 0 -1876.6172 15958.914
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590 2483.692 -2034.8435 0 -1871.1118 16533.816
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600 2428.7684 -2032.2828 0 -1872.1719 17139.354
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610 2369.1226 -2030.2599 0 -1874.081 15171.807
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620 2351.8958 -2032.3817 0 -1877.3384 12759.907
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630 2419.4363 -2037.1648 0 -1877.6691 12759.528
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640 2306.8968 -2027.1601 0 -1875.0833 13699.543
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650 2240.4669 -2023.1048 0 -1875.4073 14586.771
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660 2303.5839 -2027.6735 0 -1875.8151 15077.465
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670 2379.955 -2030.0505 0 -1873.1575 15633.06
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680 2354.1404 -2030.6415 0 -1875.4502 16414.371
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690 2427.7365 -2032.9922 0 -1872.9493 17097.223
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700 2475.846 -2034.693 0 -1871.4786 18851.309
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710 2456.3338 -2031.7442 0 -1869.8161 19487.645
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720 2447.4768 -2037.4819 0 -1876.1377 17474.031
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730 2435.1585 -2037.6942 0 -1877.162 16882.364
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740 2391.3302 -2037.1798 0 -1879.5369 16071.534
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750 2326.452 -2029.9922 0 -1876.6263 16117.229
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760 2257.6714 -2022.4776 0 -1873.6458 17738.278
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770 2371.2269 -2027.8008 0 -1871.4832 18100.791
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780 2407.1838 -2030.3917 0 -1871.7037 17026.917
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790 2367.9404 -2026.9448 0 -1870.8438 16038.578
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800 2374.6123 -2033.0121 0 -1876.4713 14038.371
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810 2424.6786 -2036.3506 0 -1876.5093 14206.078
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820 2168.9017 -2026.7054 0 -1883.7256 16263.054
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830 2323.0047 -2033.1056 0 -1879.967 17703.971
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840 2498.7372 -2040.984 0 -1876.2606 17876.907
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850 2460.7818 -2036.0467 0 -1873.8254 18545.104
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860 2492.3205 -2034.6257 0 -1870.3253 19534.056
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870 2575.2601 -2040.6532 0 -1870.8852 18719.18
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880 2401.7961 -2030.4479 0 -1872.1151 17576.352
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890 2386.7565 -2029.1495 0 -1871.8081 16681.21
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900 2331.1129 -2028.8907 0 -1875.2175 14827.322
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910 2414.7425 -2029.6198 0 -1870.4335 15192.331
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920 2454.6751 -2027.6775 0 -1865.8587 15974.309
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930 2428.2206 -2031.2363 0 -1871.1615 16206.415
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940 2338.8519 -2027.1405 0 -1872.9572 15790.925
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950 2342.8708 -2025.5463 0 -1871.0979 14662.456
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960 2446.3658 -2027.9008 0 -1866.6298 16178.407
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970 2479.8875 -2029.3424 0 -1865.8616 15827.32
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980 2477.0203 -2028.29 0 -1864.9982 14789.439
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990 2409.3478 -2024.9793 0 -1866.1486 14519.793
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1000 2403.9699 -2022.9475 0 -1864.4714 15470.426
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Loop time of 2.32164 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 2.23572 (96.2993)
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Neigh time (%) = 0.0390761 (1.68313)
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Comm time (%) = 0.00963187 (0.414874)
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Outpt time (%) = 0.000867128 (0.0373499)
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Other time (%) = 0.0363419 (1.56536)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1021 ave 1021 max 1021 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 13046 ave 13046 max 13046 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 13046
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Ave neighs/atom = 25.5303
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Neighbor list builds = 56
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Dangerous builds = 0
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# Eliminate COM motion
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velocity all zero linear
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# only output atoms near vacancy
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compute coord all coord/atom $r
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compute coord all coord/atom 2.835
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#dump events all custom 1 dump.prd id type x y z
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#dump_modify events thresh c_coord != 4
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compute patom all pe/atom
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compute pe all reduce sum c_patom
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compute satom all stress/atom
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
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thermo_style custom step temp pe c_pe press v_press
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compute event all event/displace 1.0
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unfix 1
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unfix 2
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fix 1 all nvt temp ${thi} ${thi} 0.1
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fix 1 all nvt temp 2400 ${thi} 0.1
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fix 1 all nvt temp 2400 2400 0.1
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# tad nsteps nevent tlo thi delta_conf tmax compute
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# [min etol ftol niter neval]
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# [neb etol_neb ftol_neb n1steps n2steps nevery]
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# [neb_style min_style]
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# [neb_log logfile]
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tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb
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tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb
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WARNING: Resetting reneighboring criteria during TAD (../tad.cpp:184)
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21
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1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77
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1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348
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1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643
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Loop time of 0.0570319 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 (%) = 2.29011 (4015.5)
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Neigh time (%) = 0.0404181 (70.8694)
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Comm time (%) = 0.0100822 (17.6783)
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Outpt time (%) = 0.00100708 (1.76582)
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Other time (%) = -2.28459 (-4005.81)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1017 ave 1017 max 1017 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 14256 ave 14256 max 14256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14256
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Ave neighs/atom = 27.8982
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Neighbor list builds = 2
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Dangerous builds = 0
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Memory usage per processor = 4.12988 Mbytes
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Step Temp PotEng pe Press press
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1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21
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Memory usage per processor = 4.12988 Mbytes
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Step Temp PotEng pe Press press
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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 0.118441 on 1 procs for 50 steps with 511 atoms
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Memory usage per processor = 4.81652 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 0.0539961 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 (%) = 0.166782 (308.878)
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Neigh time (%) = 0.00272202 (5.04115)
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Comm time (%) = 0.000890493 (1.64918)
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Outpt time (%) = 0.000459909 (0.851746)
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Other time (%) = -0.116858 (-216.42)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1017 ave 1017 max 1017 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 14256 ave 14256 max 14256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14256
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Ave neighs/atom = 27.8982
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Neighbor list builds = 2
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Dangerous builds = 0
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Memory usage per processor = 4.12988 Mbytes
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Step Temp PotEng pe Press press
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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 0.118037 on 1 procs for 50 steps with 511 atoms
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Memory usage per processor = 4.81652 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 0.0454221 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 (%) = 0.324144 (713.626)
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Neigh time (%) = 0.00610423 (13.4389)
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Comm time (%) = 0.00174522 (3.84224)
|
|
Outpt time (%) = 0.000791788 (1.74318)
|
|
Other time (%) = -0.287363 (-632.651)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.12988 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 0.118753 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 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 0.0433619 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 (%) = 0.480195 (1107.41)
|
|
Neigh time (%) = 0.00953317 (21.9851)
|
|
Comm time (%) = 0.00255561 (5.89367)
|
|
Outpt time (%) = 0.00112486 (2.59412)
|
|
Other time (%) = -0.450047 (-1037.89)
|
|
|
|
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: 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1150 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1160 0.011753813 -2213.281 -2213.281 -3389.6312 3389.6312
|
|
1170 0.12304252 -2213.2869 -2213.2869 -3388.0956 3388.0956
|
|
1180 0.33223718 -2213.3086 -2213.3086 -3384.2416 3384.2416
|
|
1190 0.65425525 -2213.3341 -2213.3341 -3379.3138 3379.3138
|
|
1200 0.042619161 -2213.3364 -2213.3364 -3383.0077 3383.0077
|
|
1210 0.0029644852 -2213.3367 -2213.3367 -3383.3915 3383.3915
|
|
1220 0.0062519493 -2213.3369 -2213.3369 -3383.3278 3383.3278
|
|
1230 0.006508873 -2213.3372 -2213.3372 -3383.2991 3383.2991
|
|
1240 0.0022483562 -2213.3372 -2213.3372 -3383.4582 3383.4582
|
|
1250 0.0011092462 -2213.3371 -2213.3371 -3383.4671 3383.4671
|
|
1260 2.2730289e-05 -2213.3373 -2213.3373 -3383.3863 3383.3863
|
|
1270 0.00017039247 -2213.3374 -2213.3374 -3383.4005 3383.4005
|
|
1280 7.4239992e-07 -2213.3374 -2213.3374 -3383.3842 3383.3842
|
|
1290 9.0734985e-06 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1300 4.2897874e-06 -2213.3374 -2213.3374 -3383.3952 3383.3952
|
|
1310 2.9630256e-05 -2213.3374 -2213.3374 -3383.3941 3383.3941
|
|
1320 7.3005461e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
1330 4.0385361e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
1340 2.4572757e-05 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
1350 6.7568134e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.207191 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33738883 -2213.33738883
|
|
Force two-norm initial, final = 0.377272 0.000561512
|
|
Force max component initial, final = 0.037084 3.63229e-05
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.17484 (84.386)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161266 (0.778346)
|
|
Outpt time (%) = 0.00133467 (0.644172)
|
|
Other time (%) = 0.0294034 (14.1915)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1350 0 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1360 2.6226543e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1365 1.0700739e-07 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.016247 on 1 procs for 15 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738883 -2213.33738884 -2213.33738884
|
|
Force two-norm initial, final = 0.000561512 0.000555431
|
|
Force max component initial, final = 3.63229e-05 3.58148e-05
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 15 15
|
|
|
|
Pair time (%) = 0.0139978 (86.156)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0001297 (0.798298)
|
|
Outpt time (%) = 6.60419e-05 (0.406486)
|
|
Other time (%) = 0.0020535 (12.6392)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 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 0.118029 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 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 0.0499721 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 (%) = 0.176542 (353.281)
|
|
Neigh time (%) = 0.0027318 (5.46666)
|
|
Comm time (%) = 0.00100565 (2.01242)
|
|
Outpt time (%) = 0.000395298 (0.791038)
|
|
Other time (%) = -0.130702 (-261.551)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 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 0.117202 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 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 0.0500319 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 (%) = 0.339039 (677.645)
|
|
Neigh time (%) = 0.00478482 (9.56354)
|
|
Comm time (%) = 0.00185061 (3.69885)
|
|
Outpt time (%) = 0.000720263 (1.43961)
|
|
Other time (%) = -0.296362 (-592.347)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 4.62579 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 0.120166 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 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 0.0591319 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 (%) = 0.511763 (865.46)
|
|
Neigh time (%) = 0.00830078 (14.0377)
|
|
Comm time (%) = 0.00282788 (4.78233)
|
|
Outpt time (%) = 0.0011034 (1.866)
|
|
Other time (%) = -0.464863 (-786.147)
|
|
|
|
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 = 4.62579 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 0.121557 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 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 0.0575321 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 (%) = 0.684315 (1189.45)
|
|
Neigh time (%) = 0.0118139 (20.5344)
|
|
Comm time (%) = 0.00383329 (6.66288)
|
|
Outpt time (%) = 0.00143623 (2.4964)
|
|
Other time (%) = -0.643866 (-1119.14)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 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 0.120219 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 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 0.045146 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 (%) = 0.843501 (1868.39)
|
|
Neigh time (%) = 0.01527 (33.8236)
|
|
Comm time (%) = 0.00471044 (10.4338)
|
|
Outpt time (%) = 0.00176954 (3.9196)
|
|
Other time (%) = -0.820105 (-1816.56)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 4.62579 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 0.121606 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 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 0.0633309 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 (%) = 1.02111 (1612.33)
|
|
Neigh time (%) = 0.0194538 (30.7177)
|
|
Comm time (%) = 0.00571895 (9.03026)
|
|
Outpt time (%) = 0.00209737 (3.31176)
|
|
Other time (%) = -0.985045 (-1555.39)
|
|
|
|
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: 14256 ave 14256 max 14256 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 = 4.62579 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 0.122073 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 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 0.0559292 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 (%) = 1.19339 (2133.75)
|
|
Neigh time (%) = 0.0223036 (39.8783)
|
|
Comm time (%) = 0.00663447 (11.8623)
|
|
Outpt time (%) = 0.00242853 (4.34215)
|
|
Other time (%) = -1.16882 (-2089.83)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 4.62579 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 0.121581 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 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 0.0424328 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 (%) = 1.35132 (3184.62)
|
|
Neigh time (%) = 0.0257266 (60.629)
|
|
Comm time (%) = 0.00748396 (17.6372)
|
|
Outpt time (%) = 0.00275826 (6.50031)
|
|
Other time (%) = -1.34486 (-3169.39)
|
|
|
|
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: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1560 0.011225085 -2213.281 -2213.281 -3389.6356 3389.6356
|
|
1570 0.11088024 -2213.2864 -2213.2864 -3388.2518 3388.2518
|
|
1580 0.40351965 -2213.3093 -2213.3093 -3383.6926 3383.6926
|
|
1590 0.17049257 -2213.3345 -2213.3345 -3382.4277 3382.4277
|
|
1600 0.00024052555 -2213.3351 -2213.3351 -3383.6419 3383.6419
|
|
1610 0.0061014702 -2213.3355 -2213.3355 -3383.5156 3383.5156
|
|
1620 0.020044985 -2213.3366 -2213.3366 -3383.296 3383.296
|
|
1630 0.00022767171 -2213.3367 -2213.3367 -3383.4963 3383.4963
|
|
1640 0.0019212049 -2213.3369 -2213.3369 -3383.3948 3383.3948
|
|
1650 0.00022233214 -2213.3372 -2213.3372 -3383.3675 3383.3675
|
|
1660 0.00015606896 -2213.3372 -2213.3372 -3383.4207 3383.4207
|
|
1670 0.0012594108 -2213.3373 -2213.3373 -3383.4149 3383.4149
|
|
1680 0.00085178648 -2213.3374 -2213.3374 -3383.4023 3383.4023
|
|
Loop time of 0.131218 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33735983 -2213.33737319
|
|
Force two-norm initial, final = 0.377272 0.00817605
|
|
Force max component initial, final = 0.037084 0.000666828
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.116199 (88.5542)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00118136 (0.900307)
|
|
Outpt time (%) = 0.000808954 (0.616497)
|
|
Other time (%) = 0.0130286 (9.92899)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1680 0 -2213.3374 -2213.3374 -3383.4081 3383.4081
|
|
1681 4.3584847e-08 -2213.3374 -2213.3374 -3383.4081 3383.4081
|
|
Loop time of 0.0021472 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737319 -2213.33737319 -2213.33737319
|
|
Force two-norm initial, final = 0.00817605 0.00817605
|
|
Force max component initial, final = 0.000666828 0.000666828
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185323 (86.3091)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.7643e-05 (0.821674)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000276327 (12.8692)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 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 0.120472 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 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 0.047574 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 (%) = 0.163068 (342.766)
|
|
Neigh time (%) = 0.00408411 (8.58474)
|
|
Comm time (%) = 0.000888586 (1.8678)
|
|
Outpt time (%) = 0.000332117 (0.698106)
|
|
Other time (%) = -0.120798 (-253.917)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.120112 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 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 0.0483291 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 (%) = 0.324618 (671.682)
|
|
Neigh time (%) = 0.00816536 (16.8953)
|
|
Comm time (%) = 0.00180674 (3.7384)
|
|
Outpt time (%) = 0.00066781 (1.3818)
|
|
Other time (%) = -0.286929 (-593.697)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.119516 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 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 0.0733671 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 (%) = 0.510692 (696.078)
|
|
Neigh time (%) = 0.0116563 (15.8876)
|
|
Comm time (%) = 0.00290775 (3.96329)
|
|
Outpt time (%) = 0.000997543 (1.35966)
|
|
Other time (%) = -0.452887 (-617.288)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.122304 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 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 0.0490618 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 (%) = 0.675791 (1377.43)
|
|
Neigh time (%) = 0.0150752 (30.727)
|
|
Comm time (%) = 0.00383496 (7.8166)
|
|
Outpt time (%) = 0.00137639 (2.80542)
|
|
Other time (%) = -0.647016 (-1318.78)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.120873 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 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 0.0535469 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 (%) = 0.843852 (1575.91)
|
|
Neigh time (%) = 0.0185926 (34.7221)
|
|
Comm time (%) = 0.00474501 (8.8614)
|
|
Outpt time (%) = 0.00171041 (3.19424)
|
|
Other time (%) = -0.815353 (-1522.69)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.120122 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 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 0.060416 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 (%) = 1.01867 (1686.09)
|
|
Neigh time (%) = 0.0213628 (35.3595)
|
|
Comm time (%) = 0.00570941 (9.45016)
|
|
Outpt time (%) = 0.00204349 (3.38236)
|
|
Other time (%) = -0.98737 (-1634.29)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 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 0.120324 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 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 0.0465879 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 (%) = 1.17947 (2531.72)
|
|
Neigh time (%) = 0.02476 (53.1468)
|
|
Comm time (%) = 0.00655675 (14.0739)
|
|
Outpt time (%) = 0.00237346 (5.09457)
|
|
Other time (%) = -1.16658 (-2504.03)
|
|
|
|
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 = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 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 0.120124 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 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 0.0572221 on 1 procs for 25 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.89138161 -2210.30231606 -2210.32008703
|
|
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 (%) = 1.34973 (2358.75)
|
|
Neigh time (%) = 0.028903 (50.5102)
|
|
Comm time (%) = 0.00754857 (13.1917)
|
|
Outpt time (%) = 0.00270343 (4.72445)
|
|
Other time (%) = -1.33166 (-2327.18)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1960 0.011654751 -2213.281 -2213.281 -3389.632 3389.632
|
|
1970 0.12716324 -2213.2869 -2213.2869 -3388.0686 3388.0686
|
|
1980 0.012767737 -2213.2941 -2213.2941 -3388.0209 3388.0209
|
|
1990 0.00033351225 -2213.302 -2213.302 -3387.3691 3387.3691
|
|
2000 0.071924562 -2213.3053 -2213.3053 -3386.4054 3386.4054
|
|
2010 0.0019341187 -2213.3196 -2213.3196 -3385.3741 3385.3741
|
|
2020 0.08065017 -2213.325 -2213.325 -3384.1445 3384.1445
|
|
2030 8.3144911e-05 -2213.3285 -2213.3285 -3384.3429 3384.3429
|
|
2040 0.015324006 -2213.3293 -2213.3293 -3384.1629 3384.1629
|
|
2050 0.072802427 -2213.3342 -2213.3342 -3383.1997 3383.1997
|
|
2060 0.00014424978 -2213.3371 -2213.3371 -3383.3067 3383.3067
|
|
2070 9.3608387e-05 -2213.3372 -2213.3372 -3383.4289 3383.4289
|
|
2080 7.2375298e-06 -2213.3373 -2213.3373 -3383.4044 3383.4044
|
|
2090 0.0001880095 -2213.3373 -2213.3373 -3383.4069 3383.4069
|
|
2100 0.00085004445 -2213.3373 -2213.3373 -3383.3885 3383.3885
|
|
2110 3.8329648e-06 -2213.3373 -2213.3373 -3383.4006 3383.4006
|
|
2120 0.00010525328 -2213.3374 -2213.3374 -3383.3965 3383.3965
|
|
2130 0.00041636474 -2213.3374 -2213.3374 -3383.3896 3383.3896
|
|
2134 6.4460006e-06 -2213.3374 -2213.3374 -3383.3961 3383.3961
|
|
Loop time of 0.186847 on 1 procs for 184 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33738387 -2213.33738402
|
|
Force two-norm initial, final = 0.377272 0.00247928
|
|
Force max component initial, final = 0.037084 0.000167935
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 184 184
|
|
|
|
Pair time (%) = 0.166816 (89.2793)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00172901 (0.925362)
|
|
Outpt time (%) = 0.00122881 (0.657655)
|
|
Other time (%) = 0.0170734 (9.13763)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2134 0 -2213.3374 -2213.3374 -3383.3961 3383.3961
|
|
2135 4.0077351e-09 -2213.3374 -2213.3374 -3383.3961 3383.3961
|
|
Loop time of 0.00218892 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738402 -2213.33738402 -2213.33738402
|
|
Force two-norm initial, final = 0.00247928 0.00247928
|
|
Force max component initial, final = 0.000167935 0.000167935
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193501 (88.4)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.54972e-05 (0.707984)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000238419 (10.8921)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 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 0.124035 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 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 0.0621419 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.12839513 -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 (%) = 0.182332 (293.412)
|
|
Neigh time (%) = 0.0027349 (4.40106)
|
|
Comm time (%) = 0.00102282 (1.64594)
|
|
Outpt time (%) = 0.000335932 (0.540588)
|
|
Other time (%) = -0.124283 (-199.999)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 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 0.123366 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 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 0.0520971 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.87495582 -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 (%) = 0.352005 (675.67)
|
|
Neigh time (%) = 0.0056119 (10.772)
|
|
Comm time (%) = 0.00203657 (3.90919)
|
|
Outpt time (%) = 0.000671148 (1.28826)
|
|
Other time (%) = -0.308227 (-591.64)
|
|
|
|
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 = 5.61761 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 0.123195 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 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 0.053688 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 (%) = 0.522332 (972.902)
|
|
Neigh time (%) = 0.00926661 (17.2601)
|
|
Comm time (%) = 0.00301218 (5.61052)
|
|
Outpt time (%) = 0.00100112 (1.8647)
|
|
Other time (%) = -0.481924 (-897.637)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 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 0.123061 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 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 0.0576921 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 (%) = 0.697081 (1208.28)
|
|
Neigh time (%) = 0.0122397 (21.2156)
|
|
Comm time (%) = 0.00393391 (6.8188)
|
|
Outpt time (%) = 0.00140429 (2.43411)
|
|
Other time (%) = -0.656967 (-1138.75)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 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 0.122464 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 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 0.0542099 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 (%) = 0.867225 (1599.75)
|
|
Neigh time (%) = 0.0158129 (29.1697)
|
|
Comm time (%) = 0.00489664 (9.03273)
|
|
Outpt time (%) = 0.00178838 (3.29898)
|
|
Other time (%) = -0.835513 (-1541.25)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 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 0.120939 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 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 0.0608411 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2031.44077479 -2213.29969083 -2213.30965359
|
|
Force two-norm initial, final = 68.1189 0.54441
|
|
Force max component initial, final = 6.02231 0.0685962
|
|
Final line search alpha, max atom move = 0.0411842 0.00282508
|
|
Iterations, force evaluations = 24 53
|
|
|
|
Pair time (%) = 1.04248 (1713.45)
|
|
Neigh time (%) = 0.019284 (31.6957)
|
|
Comm time (%) = 0.00590277 (9.70194)
|
|
Outpt time (%) = 0.00211835 (3.48177)
|
|
Other time (%) = -1.00894 (-1658.33)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 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 0.121195 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 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 0.0467689 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 (%) = 1.20483 (2576.14)
|
|
Neigh time (%) = 0.0221701 (47.4034)
|
|
Comm time (%) = 0.00675845 (14.4507)
|
|
Outpt time (%) = 0.00245047 (5.23952)
|
|
Other time (%) = -1.18944 (-2543.24)
|
|
|
|
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: 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 = 5.61761 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 0.119543 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 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 0.0565991 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.94246229 -2213.30179504 -2213.32344578
|
|
Force two-norm initial, final = 70.9346 0.528632
|
|
Force max component initial, final = 5.77336 0.0645645
|
|
Final line search alpha, max atom move = 0.0836099 0.00539824
|
|
Iterations, force evaluations = 24 49
|
|
|
|
Pair time (%) = 1.3753 (2429.89)
|
|
Neigh time (%) = 0.0249419 (44.0677)
|
|
Comm time (%) = 0.00770307 (13.6099)
|
|
Outpt time (%) = 0.00277948 (4.91082)
|
|
Other time (%) = -1.35412 (-2392.48)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2360 0.011258176 -2213.281 -2213.281 -3389.6354 3389.6354
|
|
2370 0.12120149 -2213.2865 -2213.2865 -3388.1637 3388.1637
|
|
2380 0.38292795 -2213.3094 -2213.3094 -3383.8214 3383.8214
|
|
2390 0.00025746149 -2213.3247 -2213.3247 -3384.5423 3384.5423
|
|
2400 0.031632852 -2213.3265 -2213.3265 -3384.2485 3384.2485
|
|
2410 0.11170186 -2213.3336 -2213.3336 -3382.9476 3382.9476
|
|
2420 0.0024446708 -2213.3343 -2213.3343 -3383.7436 3383.7436
|
|
2430 0.01731123 -2213.3353 -2213.3353 -3383.5272 3383.5272
|
|
2440 0.0031648813 -2213.3364 -2213.3364 -3383.48 3383.48
|
|
2450 0.0018420515 -2213.3365 -2213.3365 -3383.4393 3383.4393
|
|
2460 0.007361297 -2213.3369 -2213.3369 -3383.4329 3383.4329
|
|
2470 0.00014136844 -2213.3371 -2213.3371 -3383.4739 3383.4739
|
|
2480 0.00089641702 -2213.3372 -2213.3372 -3383.3753 3383.3753
|
|
2490 0.00032120119 -2213.3372 -2213.3372 -3383.3984 3383.3984
|
|
2500 0.0015812701 -2213.3373 -2213.3373 -3383.4113 3383.4113
|
|
2505 0.00022813831 -2213.3373 -2213.3373 -3383.4004 3383.4004
|
|
Loop time of 0.1545 on 1 procs for 155 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33732844 -2213.33733101
|
|
Force two-norm initial, final = 0.377272 0.00827545
|
|
Force max component initial, final = 0.037084 0.000648903
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 155 155
|
|
|
|
Pair time (%) = 0.137591 (89.0556)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00127792 (0.827135)
|
|
Outpt time (%) = 0.000998497 (0.646276)
|
|
Other time (%) = 0.0146327 (9.471)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2505 0 -2213.3373 -2213.3373 -3383.402 3383.402
|
|
2506 4.465108e-08 -2213.3373 -2213.3373 -3383.402 3383.402
|
|
Loop time of 0.00214505 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733101 -2213.33733101 -2213.33733101
|
|
Force two-norm initial, final = 0.00827545 0.00827545
|
|
Force max component initial, final = 0.000648903 0.000648903
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187802 (87.5514)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.800267)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000249863 (11.6483)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.11352 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 0.121479 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 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 0.0463002 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.9123188 -2213.20523845 -2213.22137128
|
|
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 (%) = 0.163441 (353.004)
|
|
Neigh time (%) = 0.00349379 (7.54595)
|
|
Comm time (%) = 0.00085187 (1.83988)
|
|
Outpt time (%) = 0.000381231 (0.823391)
|
|
Other time (%) = -0.121868 (-263.213)
|
|
|
|
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: 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 = 6.11352 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 0.121124 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 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 0.0534401 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 (%) = 0.331525 (620.367)
|
|
Neigh time (%) = 0.00705266 (13.1973)
|
|
Comm time (%) = 0.0018146 (3.39558)
|
|
Outpt time (%) = 0.000710487 (1.3295)
|
|
Other time (%) = -0.287662 (-538.289)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.11352 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 0.122926 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 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 0.0563269 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.16465785 -2213.25972632 -2213.27515935
|
|
Force two-norm initial, final = 70.4487 0.521155
|
|
Force max component initial, final = 6.32576 0.0610667
|
|
Final line search alpha, max atom move = 0.0535502 0.00327013
|
|
Iterations, force evaluations = 24 46
|
|
|
|
Pair time (%) = 0.504399 (895.485)
|
|
Neigh time (%) = 0.0105507 (18.7313)
|
|
Comm time (%) = 0.0027287 (4.8444)
|
|
Outpt time (%) = 0.00104356 (1.85268)
|
|
Other time (%) = -0.462395 (-820.913)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.123909 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 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 0.0632029 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 (%) = 0.685738 (1084.98)
|
|
Neigh time (%) = 0.0133567 (21.133)
|
|
Comm time (%) = 0.0036819 (5.82552)
|
|
Outpt time (%) = 0.00138068 (2.18452)
|
|
Other time (%) = -0.640954 (-1014.12)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.123591 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 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 0.0619729 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 (%) = 0.864785 (1395.43)
|
|
Neigh time (%) = 0.0167978 (27.1051)
|
|
Comm time (%) = 0.00467086 (7.53694)
|
|
Outpt time (%) = 0.00171924 (2.77418)
|
|
Other time (%) = -0.826 (-1332.84)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.121567 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 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 0.0567789 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2015.61862595 -2213.30411306 -2213.31710833
|
|
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 0.00345637
|
|
Iterations, force evaluations = 23 47
|
|
|
|
Pair time (%) = 1.03603 (1824.67)
|
|
Neigh time (%) = 0.0209839 (36.9573)
|
|
Comm time (%) = 0.00562 (9.89805)
|
|
Outpt time (%) = 0.0020504 (3.6112)
|
|
Other time (%) = -1.0079 (-1775.14)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.121184 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 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 0.0536439 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.79560195 -2213.23469405 -2213.255742
|
|
Force two-norm initial, final = 69.9402 0.489314
|
|
Force max component initial, final = 7.23275 0.0613981
|
|
Final line search alpha, max atom move = 0.110569 0.00678872
|
|
Iterations, force evaluations = 23 47
|
|
|
|
Pair time (%) = 1.20522 (2246.69)
|
|
Neigh time (%) = 0.0237997 (44.366)
|
|
Comm time (%) = 0.0065155 (12.1458)
|
|
Outpt time (%) = 0.00238347 (4.44313)
|
|
Other time (%) = -1.18427 (-2207.65)
|
|
|
|
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: 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 = 6.11352 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 0.118187 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 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 0.047591 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.63923407 -2213.27737528 -2213.2920533
|
|
Force two-norm initial, final = 67.8626 0.537821
|
|
Force max component initial, final = 5.9159 0.0716172
|
|
Final line search alpha, max atom move = 0.0625 0.00447608
|
|
Iterations, force evaluations = 24 39
|
|
|
|
Pair time (%) = 1.36418 (2866.47)
|
|
Neigh time (%) = 0.0278735 (58.5689)
|
|
Comm time (%) = 0.00738907 (15.5262)
|
|
Outpt time (%) = 0.00271058 (5.69558)
|
|
Other time (%) = -1.35457 (-2846.26)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.122947 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 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 0.0516119 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2030.94467388 -2210.26025243 -2210.27913224
|
|
Force two-norm initial, final = 66.6779 0.825084
|
|
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 (%) = 1.53313 (2970.49)
|
|
Neigh time (%) = 0.0306935 (59.4699)
|
|
Comm time (%) = 0.00822783 (15.9417)
|
|
Outpt time (%) = 0.00313354 (6.07134)
|
|
Other time (%) = -1.52357 (-2951.97)
|
|
|
|
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: 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 = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2810 0.011752955 -2213.281 -2213.281 -3389.6312 3389.6312
|
|
2820 0.12867384 -2213.287 -2213.287 -3388.0447 3388.0447
|
|
2830 0.012854471 -2213.2942 -2213.2942 -3388.0137 3388.0137
|
|
2840 0.1890294 -2213.3039 -2213.3039 -3385.8374 3385.8374
|
|
2850 0.023248512 -2213.3152 -2213.3152 -3385.6114 3385.6114
|
|
2860 0.0033638006 -2213.3222 -2213.3222 -3385.0562 3385.0562
|
|
2870 0.076301048 -2213.3271 -2213.3271 -3383.9559 3383.9559
|
|
2880 5.7913426e-05 -2213.3321 -2213.3321 -3383.9319 3383.9319
|
|
2890 0.0099233616 -2213.3327 -2213.3327 -3383.8458 3383.8458
|
|
2900 7.892685e-05 -2213.3354 -2213.3354 -3383.6298 3383.6298
|
|
2910 0.00095222479 -2213.3355 -2213.3355 -3383.5935 3383.5935
|
|
2920 0.011234532 -2213.3361 -2213.3361 -3383.4508 3383.4508
|
|
2930 1.8292775e-05 -2213.3374 -2213.3374 -3383.405 3383.405
|
|
2940 6.8471592e-05 -2213.3374 -2213.3374 -3383.3974 3383.3974
|
|
2950 4.8313723e-06 -2213.3374 -2213.3374 -3383.3958 3383.3958
|
|
2956 5.1380568e-05 -2213.3374 -2213.3374 -3383.3949 3383.3949
|
|
Loop time of 0.158586 on 1 procs for 156 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33737471 -2213.33737545
|
|
Force two-norm initial, final = 0.377272 0.00399762
|
|
Force max component initial, final = 0.037084 0.000252683
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 156 156
|
|
|
|
Pair time (%) = 0.140926 (88.8643)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139141 (0.877386)
|
|
Outpt time (%) = 0.00109601 (0.691114)
|
|
Other time (%) = 0.0151722 (9.5672)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2956 0 -2213.3374 -2213.3374 -3383.3952 3383.3952
|
|
2957 1.0419608e-08 -2213.3374 -2213.3374 -3383.3952 3383.3952
|
|
Loop time of 0.00216699 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737545 -2213.33737545 -2213.33737545
|
|
Force two-norm initial, final = 0.00399762 0.00399762
|
|
Force max component initial, final = 0.000252683 0.000252683
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00195622 (90.274)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.781164)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000193834 (8.94488)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
|
|
Memory usage per processor = 4.12988 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 0.122563 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 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 0.0503118 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 (%) = 0.168508 (334.927)
|
|
Neigh time (%) = 0.00350666 (6.96986)
|
|
Comm time (%) = 0.000902653 (1.79412)
|
|
Outpt time (%) = 0.000331879 (0.659644)
|
|
Other time (%) = -0.122937 (-244.351)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1610 0.017426182 -2213.2378 -2213.2378 -3395.5098 3395.5098
|
|
1620 0.16800643 -2213.2466 -2213.2466 -3389.7197 3389.7197
|
|
1630 0.76594812 -2213.2881 -2213.2881 -3385.6983 3385.6983
|
|
1640 0.047652996 -2213.3224 -2213.3224 -3375.685 3375.685
|
|
1650 0.09050485 -2213.3341 -2213.3341 -3381.9801 3381.9801
|
|
1660 0.016542622 -2213.3351 -2213.3351 -3383.9133 3383.9133
|
|
1670 0.00041862427 -2213.3362 -2213.3362 -3382.7124 3382.7124
|
|
1680 0.0002621982 -2213.3366 -2213.3366 -3383.8921 3383.8921
|
|
1690 0.0026675758 -2213.3368 -2213.3368 -3383.4987 3383.4987
|
|
1700 0.0086263547 -2213.3372 -2213.3372 -3382.9647 3382.9647
|
|
1710 7.7524358e-05 -2213.3373 -2213.3373 -3383.3464 3383.3464
|
|
1719 0.00042646662 -2213.3374 -2213.3374 -3383.3525 3383.3525
|
|
Loop time of 0.119255 on 1 procs for 119 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23675492 -2213.33735752 -2213.33736259
|
|
Force two-norm initial, final = 0.469509 0.00815464
|
|
Force max component initial, final = 0.0569166 0.00143622
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 119 119
|
|
|
|
Pair time (%) = 0.108843 (91.269)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000975847 (0.818286)
|
|
Outpt time (%) = 0.000762224 (0.639155)
|
|
Other time (%) = 0.00867414 (7.27361)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1719 0 -2213.3374 -2213.3374 -3383.3554 3383.3554
|
|
1720 4.3356872e-08 -2213.3374 -2213.3374 -3383.3554 3383.3554
|
|
1730 6.8917733e-06 -2213.3374 -2213.3374 -3383.3557 3383.3557
|
|
1740 6.2656409e-05 -2213.3374 -2213.3374 -3383.3591 3383.3591
|
|
1750 0.0002601876 -2213.3374 -2213.3374 -3383.3817 3383.3817
|
|
1760 8.9114373e-06 -2213.3374 -2213.3374 -3383.4012 3383.4012
|
|
1770 3.3146225e-07 -2213.3374 -2213.3374 -3383.3951 3383.3951
|
|
1780 5.5896718e-06 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
1790 2.0648933e-07 -2213.3374 -2213.3374 -3383.3938 3383.3938
|
|
1800 1.0238943e-06 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
1810 3.5345958e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1820 2.275962e-08 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
1830 3.1709755e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1840 3.0546117e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1850 1.3722752e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1860 3.39666e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1870 2.8351826e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1880 1.0673354e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1890 1.2525459e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1900 5.1453158e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1910 1.7331577e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1919 4.1246601e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.200055 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736259 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00815464 2.09587e-06
|
|
Force max component initial, final = 0.00143622 3.05201e-07
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.181034 (90.492)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00173712 (0.868321)
|
|
Outpt time (%) = 0.00183821 (0.918851)
|
|
Other time (%) = 0.0154459 (7.72086)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1610 2395.4954 -2027.8284 -2027.8284 15318.247 -15318.247
|
|
1620 2410.4867 -2029.0822 -2029.0822 14916.579 -14916.579
|
|
1630 2410.4073 -2029.2896 -2029.2896 13799.243 -13799.243
|
|
1640 2373.75 -2027.0391 -2027.0391 13445.864 -13445.864
|
|
1650 2367.6754 -2026.7338 -2026.7338 14253.354 -14253.354
|
|
Loop time of 0.123259 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2367.6754 -2026.7338 -2026.7338 14253.354 -14253.354
|
|
1674 2367.6754 -2213.3239 -2213.3239 12875.176 -12875.176
|
|
Loop time of 0.058691 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.73378442 -2213.31685126 -2213.32390268
|
|
Force two-norm initial, final = 69.2699 0.312392
|
|
Force max component initial, final = 7.14375 0.0388694
|
|
Final line search alpha, max atom move = 0.0625 0.00242934
|
|
Iterations, force evaluations = 24 51
|
|
|
|
Pair time (%) = 0.356254 (606.998)
|
|
Neigh time (%) = 0.00358009 (6.0999)
|
|
Comm time (%) = 0.00278473 (4.74473)
|
|
Outpt time (%) = 0.00217795 (3.71088)
|
|
Other time (%) = -0.306105 (-521.554)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1660 0.017579385 -2213.2378 -2213.2378 -3395.5071 3395.5071
|
|
1670 0.19482795 -2213.2471 -2213.2471 -3389.4162 3389.4162
|
|
1680 0.69832112 -2213.2877 -2213.2877 -3386.3414 3386.3414
|
|
1690 0.16154817 -2213.3315 -2213.3315 -3384.9244 3384.9244
|
|
1700 0.00031080909 -2213.3326 -2213.3326 -3385.0201 3385.0201
|
|
1710 0.011142265 -2213.3333 -2213.3333 -3383.5239 3383.5239
|
|
1720 0.041858022 -2213.3357 -2213.3357 -3383.9188 3383.9188
|
|
1730 0.00023137984 -2213.3361 -2213.3361 -3383.6934 3383.6934
|
|
1740 0.003876943 -2213.3364 -2213.3364 -3383.4433 3383.4433
|
|
1750 0.015377605 -2213.3372 -2213.3372 -3383.5322 3383.5322
|
|
1760 0.0003115106 -2213.3373 -2213.3373 -3383.3849 3383.3849
|
|
1770 6.5205208e-05 -2213.3373 -2213.3373 -3383.4026 3383.4026
|
|
1778 0.00037299995 -2213.3373 -2213.3373 -3383.3843 3383.3843
|
|
Loop time of 0.129141 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23675492 -2213.33730558 -2213.33730989
|
|
Force two-norm initial, final = 0.469509 0.00995142
|
|
Force max component initial, final = 0.0569166 0.000844235
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.115477 (89.4193)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00103378 (0.800507)
|
|
Outpt time (%) = 0.000802755 (0.621611)
|
|
Other time (%) = 0.0118275 (9.15856)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1778 0 -2213.3373 -2213.3373 -3383.3868 3383.3868
|
|
1779 6.4568239e-08 -2213.3373 -2213.3373 -3383.3868 3383.3868
|
|
Loop time of 0.00214696 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33730989 -2213.33730989 -2213.33730989
|
|
Force two-norm initial, final = 0.00995142 0.00995142
|
|
Force max component initial, final = 0.000844235 0.000844235
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018611 (86.6852)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.40667e-05 (0.655192)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000271797 (12.6596)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1660 2399.0215 -2027.7867 -2027.7867 15349.838 -15349.838
|
|
1670 2414.985 -2028.8963 -2028.8963 14973.949 -14973.949
|
|
1680 2415.598 -2028.9999 -2028.9999 13861.855 -13861.855
|
|
1690 2379.4271 -2026.6832 -2026.6832 13499.579 -13499.579
|
|
1700 2372.6321 -2026.2702 -2026.2702 14300.895 -14300.895
|
|
Loop time of 0.120809 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2372.6321 -2026.2702 -2026.2702 14300.895 -14300.895
|
|
1720 2372.6321 -2213.2886 -2213.2886 12900.497 -12900.497
|
|
Loop time of 0.042541 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.27016518 -2213.27096503 -2213.28864614
|
|
Force two-norm initial, final = 69.3408 0.451586
|
|
Force max component initial, final = 7.15351 0.0517507
|
|
Final line search alpha, max atom move = 0.0625 0.00323442
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.159159 (374.13)
|
|
Neigh time (%) = 0.00341058 (8.01715)
|
|
Comm time (%) = 0.00083971 (1.97388)
|
|
Outpt time (%) = 0.000335217 (0.787984)
|
|
Other time (%) = -0.121203 (-284.909)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1710 0.017534899 -2213.2378 -2213.2378 -3395.5079 3395.5079
|
|
1720 0.18336973 -2213.2469 -2213.2469 -3389.5366 3389.5366
|
|
1730 0.73992867 -2213.2879 -2213.2879 -3385.919 3385.919
|
|
1740 0.17466594 -2213.3321 -2213.3321 -3385.1182 3385.1182
|
|
1750 0.00029942149 -2213.3332 -2213.3332 -3385.0593 3385.0593
|
|
1760 0.0099421148 -2213.3338 -2213.3338 -3383.4837 3383.4837
|
|
1770 0.042687942 -2213.3361 -2213.3361 -3383.5216 3383.5216
|
|
1780 0.00021064565 -2213.3364 -2213.3364 -3383.711 3383.711
|
|
1790 0.0031498677 -2213.3366 -2213.3366 -3383.3792 3383.3792
|
|
1800 0.012247264 -2213.3372 -2213.3372 -3383.6157 3383.6157
|
|
1810 0.00032716353 -2213.3373 -2213.3373 -3383.3781 3383.3781
|
|
1820 9.4622521e-05 -2213.3373 -2213.3373 -3383.4156 3383.4156
|
|
1829 0.00038279183 -2213.3373 -2213.3373 -3383.3823 3383.3823
|
|
Loop time of 0.132431 on 1 procs for 129 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23675492 -2213.33732693 -2213.33733115
|
|
Force two-norm initial, final = 0.469509 0.00843394
|
|
Force max component initial, final = 0.0569166 0.000799579
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 129 129
|
|
|
|
Pair time (%) = 0.11781 (88.9597)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00104952 (0.792502)
|
|
Outpt time (%) = 0.000808716 (0.610669)
|
|
Other time (%) = 0.0127625 (9.63713)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1829 0 -2213.3373 -2213.3373 -3383.3849 3383.3849
|
|
1830 4.6377813e-08 -2213.3373 -2213.3373 -3383.3849 3383.3849
|
|
Loop time of 0.00229216 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733115 -2213.33733115 -2213.33733115
|
|
Force two-norm initial, final = 0.00843394 0.00843394
|
|
Force max component initial, final = 0.000799579 0.000799579
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00205302 (89.5673)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.686499)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000223398 (9.7462)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
|
|
1610 2288.1726 -2021.8028 -2021.8028 16400.991 -16400.991
|
|
1620 2434.8559 -2031.3584 -2031.3584 16028.052 -16028.052
|
|
1630 2456.8598 -2032.6971 -2032.6971 16847.851 -16847.851
|
|
1640 2408.0776 -2029.4432 -2029.4432 16811.757 -16811.757
|
|
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
|
|
Loop time of 0.123472 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
|
|
1671 2397.4322 -2213.2904 -2213.2904 13081.727 -13081.727
|
|
Loop time of 0.0548892 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.72013166 -2213.27480133 -2213.29035342
|
|
Force two-norm initial, final = 70.9326 0.613581
|
|
Force max component initial, final = 7.23444 0.0647895
|
|
Final line search alpha, max atom move = 0.0625 0.00404934
|
|
Iterations, force evaluations = 21 45
|
|
|
|
Pair time (%) = 0.173838 (316.708)
|
|
Neigh time (%) = 0.00356555 (6.4959)
|
|
Comm time (%) = 0.00101614 (1.85126)
|
|
Outpt time (%) = 0.000338078 (0.615927)
|
|
Other time (%) = -0.123869 (-225.671)
|
|
|
|
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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1660 0.025119427 -2213.302 -2213.302 -3388.051 3388.051
|
|
1670 0.20355355 -2213.3119 -2213.3119 -3385.069 3385.069
|
|
1680 0.2607777 -2213.3248 -2213.3248 -3382.6764 3382.6764
|
|
1690 0.097181704 -2213.3314 -2213.3314 -3382.9231 3382.9231
|
|
1700 0.023165639 -2213.3326 -2213.3326 -3383.6877 3383.6877
|
|
1710 0.0070311081 -2213.333 -2213.333 -3383.6364 3383.6364
|
|
1720 0.033719157 -2213.335 -2213.335 -3383.5357 3383.5357
|
|
1730 3.0168218e-05 -2213.3362 -2213.3362 -3383.7095 3383.7095
|
|
1740 0.0029692732 -2213.3364 -2213.3364 -3383.4009 3383.4009
|
|
1750 0.010102397 -2213.337 -2213.337 -3383.0509 3383.0509
|
|
1760 0.00037736991 -2213.3371 -2213.3371 -3383.48 3383.48
|
|
1770 0.001722523 -2213.3372 -2213.3372 -3383.399 3383.399
|
|
1780 0.00040115344 -2213.3372 -2213.3372 -3383.3441 3383.3441
|
|
1790 0.00020878072 -2213.3373 -2213.3373 -3383.4175 3383.4175
|
|
1800 1.6242801e-05 -2213.3373 -2213.3373 -3383.4652 3383.4652
|
|
1810 1.8351244e-05 -2213.3373 -2213.3373 -3383.3898 3383.3898
|
|
1820 0.00018925261 -2213.3373 -2213.3373 -3383.4088 3383.4088
|
|
1822 0.0002932807 -2213.3373 -2213.3373 -3383.3983 3383.3983
|
|
Loop time of 0.174798 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33733167 -2213.33733505
|
|
Force two-norm initial, final = 0.56712 0.00796783
|
|
Force max component initial, final = 0.0597908 0.000482026
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.157601 (90.1618)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145674 (0.833383)
|
|
Outpt time (%) = 0.00113654 (0.650203)
|
|
Other time (%) = 0.0146036 (8.35457)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1822 0 -2213.3373 -2213.3373 -3383.4003 3383.4003
|
|
1823 4.1393236e-08 -2213.3373 -2213.3373 -3383.4003 3383.4003
|
|
Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733505 -2213.33733505 -2213.33733505
|
|
Force two-norm initial, final = 0.00796783 0.00796783
|
|
Force max component initial, final = 0.000482026 0.000482026
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00196195 (88.8949)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.734579)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000228882 (10.3705)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1660 2399.9675 -2027.7756 -2027.7756 15358.286 -15358.286
|
|
1670 2416.2601 -2028.8461 -2028.8461 14989.876 -14989.876
|
|
1680 2417.1559 -2028.9183 -2028.9183 13880.357 -13880.357
|
|
1690 2381.2028 -2026.5778 -2026.5778 13516.917 -13516.917
|
|
1700 2374.304 -2026.1293 -2026.1293 14317.592 -14317.592
|
|
Loop time of 0.121953 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2374.304 -2026.1293 -2026.1293 14317.592 -14317.592
|
|
1720 2374.304 -2213.2885 -2213.2885 12913.252 -12913.252
|
|
Loop time of 0.042872 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.12933444 -2213.26813047 -2213.28850602
|
|
Force two-norm initial, final = 69.3636 0.461338
|
|
Force max component initial, final = 7.15659 0.0845326
|
|
Final line search alpha, max atom move = 0.0525704 0.00444391
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.160668 (374.763)
|
|
Neigh time (%) = 0.0034616 (8.07428)
|
|
Comm time (%) = 0.000838041 (1.95475)
|
|
Outpt time (%) = 0.000339746 (0.792468)
|
|
Other time (%) = -0.122436 (-285.584)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1710 0.025071096 -2213.302 -2213.302 -3388.0514 3388.0514
|
|
1720 0.19540236 -2213.3118 -2213.3118 -3385.1477 3385.1477
|
|
1730 0.26986034 -2213.325 -2213.325 -3382.697 3382.697
|
|
1740 0.097908491 -2213.3315 -2213.3315 -3383.0484 3383.0484
|
|
1750 0.02251879 -2213.3327 -2213.3327 -3383.6472 3383.6472
|
|
1760 0.0022851739 -2213.3347 -2213.3347 -3383.406 3383.406
|
|
1770 0.00081254188 -2213.335 -2213.335 -3383.6913 3383.6913
|
|
1780 0.0081177932 -2213.3355 -2213.3355 -3383.472 3383.472
|
|
1790 0.028544885 -2213.337 -2213.337 -3383.6149 3383.6149
|
|
1800 0.001155484 -2213.3372 -2213.3372 -3383.3888 3383.3888
|
|
1810 0.00015606803 -2213.3372 -2213.3372 -3383.4263 3383.4263
|
|
1820 0.00091298624 -2213.3373 -2213.3373 -3383.4254 3383.4254
|
|
1830 0.00064885957 -2213.3374 -2213.3374 -3383.4686 3383.4686
|
|
1838 0.00034416477 -2213.3374 -2213.3374 -3383.3865 3383.3865
|
|
Loop time of 0.13926 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33737577 -2213.33737738
|
|
Force two-norm initial, final = 0.56712 0.00440624
|
|
Force max component initial, final = 0.0597908 0.0003367
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.124874 (89.6696)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0011251 (0.807911)
|
|
Outpt time (%) = 0.00086832 (0.623524)
|
|
Other time (%) = 0.0123928 (8.89901)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1838 0 -2213.3374 -2213.3374 -3383.3889 3383.3889
|
|
1839 1.2658601e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889
|
|
Loop time of 0.00230789 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737738 -2213.33737738 -2213.33737738
|
|
Force two-norm initial, final = 0.00440624 0.00440624
|
|
Force max component initial, final = 0.0003367 0.0003367
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191069 (82.7893)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.733471)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000380278 (16.4773)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1710 2399.896 -2027.7764 -2027.7764 15357.653 -15357.653
|
|
1720 2416.1542 -2028.85 -2028.85 14988.598 -14988.598
|
|
1730 2417.0105 -2028.925 -2028.925 13878.685 -13878.685
|
|
1740 2381.0051 -2026.5875 -2026.5875 13514.949 -13514.949
|
|
1750 2374.069 -2026.144 -2026.144 14315.122 -14315.122
|
|
Loop time of 0.121152 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2374.069 -2026.144 -2026.144 14315.122 -14315.122
|
|
1770 2374.069 -2213.2882 -2213.2882 12910.695 -12910.695
|
|
Loop time of 0.0425961 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.14395868 -2213.26805179 -2213.28822947
|
|
Force two-norm initial, final = 69.3609 0.453321
|
|
Force max component initial, final = 7.15623 0.0773247
|
|
Final line search alpha, max atom move = 0.0539685 0.0041731
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.159403 (374.22)
|
|
Neigh time (%) = 0.00346589 (8.13664)
|
|
Comm time (%) = 0.000887394 (2.08328)
|
|
Outpt time (%) = 0.000332117 (0.779689)
|
|
Other time (%) = -0.121493 (-285.22)
|
|
|
|
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: 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1760 0.025071458 -2213.302 -2213.302 -3388.0514 3388.0514
|
|
1770 0.19511535 -2213.3118 -2213.3118 -3385.1501 3385.1501
|
|
1780 0.27060575 -2213.3251 -2213.3251 -3382.7031 3382.7031
|
|
1790 0.09795103 -2213.3315 -2213.3315 -3383.0541 3383.0541
|
|
1800 0.022581211 -2213.3327 -2213.3327 -3383.6445 3383.6445
|
|
1810 0.002281526 -2213.3347 -2213.3347 -3383.4071 3383.4071
|
|
1820 0.00081171999 -2213.335 -2213.335 -3383.6907 3383.6907
|
|
1830 0.0081032239 -2213.3355 -2213.3355 -3383.4719 3383.4719
|
|
1840 0.028448867 -2213.3371 -2213.3371 -3383.6097 3383.6097
|
|
1850 0.0011302801 -2213.3372 -2213.3372 -3383.3893 3383.3893
|
|
1860 0.00015525969 -2213.3372 -2213.3372 -3383.4261 3383.4261
|
|
1870 0.00091764524 -2213.3373 -2213.3373 -3383.425 3383.425
|
|
1880 0.00063494035 -2213.3374 -2213.3374 -3383.4669 3383.4669
|
|
1888 0.00033728755 -2213.3374 -2213.3374 -3383.3866 3383.3866
|
|
Loop time of 0.139226 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33737574 -2213.33737732
|
|
Force two-norm initial, final = 0.56712 0.00441414
|
|
Force max component initial, final = 0.0597908 0.00033707
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.124566 (89.4703)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00119209 (0.856229)
|
|
Outpt time (%) = 0.000864267 (0.620766)
|
|
Other time (%) = 0.0126038 (9.05274)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1888 0 -2213.3374 -2213.3374 -3383.3889 3383.3889
|
|
1889 1.2704045e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889
|
|
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 =
|
|
-2213.33737732 -2213.33737732 -2213.33737732
|
|
Force two-norm initial, final = 0.00441414 0.00441414
|
|
Force max component initial, final = 0.00033707 0.00033707
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00191092 (88.3488)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.793651)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000234842 (10.8576)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1760 2399.7949 -2027.7775 -2027.7775 15356.763 -15356.763
|
|
1770 2415.9957 -2028.8554 -2028.8554 14986.723 -14986.723
|
|
1780 2416.786 -2028.935 -2028.935 13876.121 -13876.121
|
|
1790 2380.6969 -2026.6024 -2026.6024 13511.832 -13511.832
|
|
1800 2373.6947 -2026.1665 -2026.1665 14311.164 -14311.164
|
|
Loop time of 0.121238 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2373.6947 -2026.1665 -2026.1665 14311.164 -14311.164
|
|
1820 2373.6947 -2213.2882 -2213.2882 12907.171 -12907.171
|
|
Loop time of 0.042886 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.16652951 -2213.26825358 -2213.28819682
|
|
Force two-norm initial, final = 69.3565 0.451708
|
|
Force max component initial, final = 7.15566 0.0699404
|
|
Final line search alpha, max atom move = 0.0559213 0.00391116
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.159903 (372.856)
|
|
Neigh time (%) = 0.00347114 (8.09386)
|
|
Comm time (%) = 0.000858307 (2.00137)
|
|
Outpt time (%) = 0.00033021 (0.769971)
|
|
Other time (%) = -0.121677 (-283.721)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1810 0.025073232 -2213.302 -2213.302 -3388.0514 3388.0514
|
|
1820 0.19506893 -2213.3118 -2213.3118 -3385.1502 3385.1502
|
|
1830 0.27093766 -2213.3251 -2213.3251 -3382.7083 3382.7083
|
|
1840 0.098018493 -2213.3315 -2213.3315 -3383.0555 3383.0555
|
|
1850 0.022694322 -2213.3327 -2213.3327 -3383.6426 3383.6426
|
|
1860 0.0022758718 -2213.3347 -2213.3347 -3383.4067 3383.4067
|
|
1870 0.000812441 -2213.335 -2213.335 -3383.6907 3383.6907
|
|
1880 0.008091008 -2213.3355 -2213.3355 -3383.4716 3383.4716
|
|
1890 0.028330097 -2213.3371 -2213.3371 -3383.5983 3383.5983
|
|
1900 0.0010897133 -2213.3372 -2213.3372 -3383.3903 3383.3903
|
|
1910 0.00015436832 -2213.3372 -2213.3372 -3383.4258 3383.4258
|
|
1920 0.00092848706 -2213.3373 -2213.3373 -3383.4241 3383.4241
|
|
1930 0.00061405515 -2213.3374 -2213.3374 -3383.4636 3383.4636
|
|
1938 0.00032746339 -2213.3374 -2213.3374 -3383.3869 3383.3869
|
|
Loop time of 0.139101 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33737564 -2213.33737718
|
|
Force two-norm initial, final = 0.56712 0.00443078
|
|
Force max component initial, final = 0.0597908 0.00033744
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.124233 (89.3117)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00113797 (0.81809)
|
|
Outpt time (%) = 0.00088191 (0.634007)
|
|
Other time (%) = 0.0128477 (9.23621)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1938 0 -2213.3374 -2213.3374 -3383.3891 3383.3891
|
|
1939 1.2799988e-08 -2213.3374 -2213.3374 -3383.3891 3383.3891
|
|
Loop time of 0.00214386 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737718 -2213.33737718 -2213.33737718
|
|
Force two-norm initial, final = 0.00443078 0.00443078
|
|
Force max component initial, final = 0.00033744 0.00033744
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018909 (88.2006)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.800712)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000235796 (10.9987)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1810 2399.6196 -2027.7794 -2027.7794 15355.224 -15355.224
|
|
1820 2415.7099 -2028.865 -2028.865 14983.386 -14983.386
|
|
1830 2416.3718 -2028.953 -2028.953 13871.412 -13871.412
|
|
1840 2380.1274 -2026.6298 -2026.6298 13506.012 -13506.012
|
|
1850 2373.0006 -2026.208 -2026.208 14303.784 -14303.784
|
|
Loop time of 0.120804 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2373.0006 -2026.208 -2026.208 14303.784 -14303.784
|
|
1870 2373.0006 -2213.2899 -2213.2899 12901.991 -12901.991
|
|
Loop time of 0.042495 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.20796033 -2213.26990117 -2213.28985687
|
|
Force two-norm initial, final = 69.3484 0.466853
|
|
Force max component initial, final = 7.15462 0.0685554
|
|
Final line search alpha, max atom move = 0.0596778 0.00409123
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.159015 (374.197)
|
|
Neigh time (%) = 0.00354266 (8.33665)
|
|
Comm time (%) = 0.000856876 (2.01642)
|
|
Outpt time (%) = 0.000330687 (0.778177)
|
|
Other time (%) = -0.12125 (-285.329)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1860 0.025080057 -2213.302 -2213.302 -3388.0513 3388.0513
|
|
1870 0.19604198 -2213.3118 -2213.3118 -3385.1406 3385.1406
|
|
1880 0.26919908 -2213.325 -2213.325 -3382.7074 3382.7074
|
|
1890 0.098113973 -2213.3315 -2213.3315 -3383.0397 3383.0397
|
|
1900 0.022997649 -2213.3327 -2213.3327 -3383.6452 3383.6452
|
|
1910 0.0022673725 -2213.3347 -2213.3347 -3383.4 3383.4
|
|
1920 0.00082044531 -2213.335 -2213.335 -3383.6937 3383.6937
|
|
1930 0.0080885425 -2213.3355 -2213.3355 -3383.4702 3383.4702
|
|
1940 0.028200117 -2213.3371 -2213.3371 -3383.5593 3383.5593
|
|
1950 0.00098399848 -2213.3372 -2213.3372 -3383.3936 3383.3936
|
|
1960 0.00015347944 -2213.3372 -2213.3372 -3383.425 3383.425
|
|
1970 0.00096422005 -2213.3373 -2213.3373 -3383.4213 3383.4213
|
|
1980 0.00055786585 -2213.3374 -2213.3374 -3383.4524 3383.4524
|
|
1988 0.00030366005 -2213.3374 -2213.3374 -3383.3877 3383.3877
|
|
Loop time of 0.138998 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33737512 -2213.33737655
|
|
Force two-norm initial, final = 0.56712 0.00450016
|
|
Force max component initial, final = 0.0597908 0.000338979
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.123998 (89.2086)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00112772 (0.811321)
|
|
Outpt time (%) = 0.000865221 (0.62247)
|
|
Other time (%) = 0.0130069 (9.35763)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1988 0 -2213.3374 -2213.3374 -3383.3898 3383.3898
|
|
1989 1.3203986e-08 -2213.3374 -2213.3374 -3383.3898 3383.3898
|
|
Loop time of 0.0021801 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737655 -2213.33737655 -2213.33737655
|
|
Force two-norm initial, final = 0.00450016 0.00450016
|
|
Force max component initial, final = 0.000338979 0.000338979
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00196314 (90.0481)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.787402)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000199795 (9.16448)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1860 2399.2841 -2027.783 -2027.783 15352.286 -15352.286
|
|
1870 2415.1538 -2028.8832 -2028.8832 14976.929 -14976.929
|
|
1880 2415.5645 -2028.9879 -2028.9879 13862.227 -13862.227
|
|
1890 2379.0342 -2026.6829 -2026.6829 13494.765 -13494.765
|
|
1900 2371.6944 -2026.2876 -2026.2876 14289.867 -14289.867
|
|
Loop time of 0.122 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.29608 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2371.6944 -2026.2876 -2026.2876 14289.867 -14289.867
|
|
1920 2371.6944 -2213.2887 -2213.2887 12894.143 -12894.143
|
|
Loop time of 0.0433679 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.28756362 -2213.27090949 -2213.28870784
|
|
Force two-norm initial, final = 69.3331 0.455311
|
|
Force max component initial, final = 7.15262 0.0524376
|
|
Final line search alpha, max atom move = 0.0625 0.00327735
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.160975 (371.185)
|
|
Neigh time (%) = 0.0035429 (8.16941)
|
|
Comm time (%) = 0.000870228 (2.00662)
|
|
Outpt time (%) = 0.000332117 (0.765814)
|
|
Other time (%) = -0.122353 (-282.127)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 7.10534 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1910 0.025083098 -2213.302 -2213.302 -3388.0513 3388.0513
|
|
1920 0.19520259 -2213.3118 -2213.3118 -3385.1473 3385.1473
|
|
1930 0.27199851 -2213.3251 -2213.3251 -3382.7265 3382.7265
|
|
1940 0.098906541 -2213.3315 -2213.3315 -3383.0549 3383.0549
|
|
1950 0.023285118 -2213.3327 -2213.3327 -3383.6353 3383.6353
|
|
1960 0.0022573051 -2213.3347 -2213.3347 -3383.4002 3383.4002
|
|
1970 0.00082130041 -2213.335 -2213.335 -3383.6915 3383.6915
|
|
1980 0.0080005488 -2213.3355 -2213.3355 -3383.4685 3383.4685
|
|
1990 0.027848384 -2213.3371 -2213.3371 -3383.5039 3383.5039
|
|
2000 0.00079615549 -2213.3372 -2213.3372 -3383.398 3383.398
|
|
2010 0.00014920438 -2213.3372 -2213.3372 -3383.4235 3383.4235
|
|
2020 0.0010026677 -2213.3373 -2213.3373 -3383.4174 3383.4174
|
|
2030 0.00043219901 -2213.3374 -2213.3374 -3383.4349 3383.4349
|
|
2038 0.00024441475 -2213.3374 -2213.3374 -3383.3889 3383.3889
|
|
Loop time of 0.139913 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33737439 -2213.33737558
|
|
Force two-norm initial, final = 0.56712 0.0046135
|
|
Force max component initial, final = 0.0597908 0.000344652
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.126498 (90.4115)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00114202 (0.816239)
|
|
Outpt time (%) = 0.000916958 (0.655377)
|
|
Other time (%) = 0.0113566 (8.11689)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.10534 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2038 0 -2213.3374 -2213.3374 -3383.3906 3383.3906
|
|
2039 1.387744e-08 -2213.3374 -2213.3374 -3383.3906 3383.3906
|
|
Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737558 -2213.33737558 -2213.33737558
|
|
Force two-norm initial, final = 0.0046135 0.0046135
|
|
Force max component initial, final = 0.000344652 0.000344652
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00196409 (90.1017)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.787488)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198603 (9.1108)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.10534 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
|
|
1660 2435.8345 -2031.3311 -2031.3311 15120.062 -15120.062
|
|
1670 2508.6175 -2036.3029 -2036.3029 16754.028 -16754.028
|
|
1680 2346.8048 -2025.8983 -2025.8983 19003.9 -19003.9
|
|
1690 2343.0934 -2025.9262 -2025.9262 16260.415 -16260.415
|
|
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
|
|
Loop time of 0.121995 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
|
|
1723 2424.1493 -2213.3083 -2213.3083 13265.188 -13265.188
|
|
Loop time of 0.058305 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2031.51107618 -2213.29433404 -2213.3082919
|
|
Force two-norm initial, final = 68.5738 0.426782
|
|
Force max component initial, final = 6.05572 0.0429426
|
|
Final line search alpha, max atom move = 0.0625 0.00268391
|
|
Iterations, force evaluations = 23 50
|
|
|
|
Pair time (%) = 0.176491 (302.703)
|
|
Neigh time (%) = 0.00282073 (4.83789)
|
|
Comm time (%) = 0.000997543 (1.7109)
|
|
Outpt time (%) = 0.000328779 (0.563895)
|
|
Other time (%) = -0.122333 (-209.815)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1710 0.02867713 -2213.292 -2213.292 -3384.1665 3384.1665
|
|
1720 0.160284 -2213.3006 -2213.3006 -3385.0241 3385.0241
|
|
1730 0.35529103 -2213.3179 -2213.3179 -3381.1889 3381.1889
|
|
1740 0.23066719 -2213.3338 -2213.3338 -3382.5486 3382.5486
|
|
1750 3.2756016e-05 -2213.3345 -2213.3345 -3383.6274 3383.6274
|
|
1760 0.0043460091 -2213.3347 -2213.3347 -3383.8511 3383.8511
|
|
1770 0.02213099 -2213.336 -2213.336 -3383.2601 3383.2601
|
|
1780 0.0015566102 -2213.3371 -2213.3371 -3383.4899 3383.4899
|
|
1790 0.00088724843 -2213.3371 -2213.3371 -3383.3197 3383.3197
|
|
1800 0.00027225152 -2213.3372 -2213.3372 -3383.3996 3383.3996
|
|
1810 8.7674693e-05 -2213.3372 -2213.3372 -3383.3941 3383.3941
|
|
1820 0.00088055781 -2213.3373 -2213.3373 -3383.3893 3383.3893
|
|
1823 0.0014565249 -2213.3373 -2213.3373 -3383.3884 3383.3884
|
|
Loop time of 0.123816 on 1 procs for 123 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29035342 -2213.33730019 -2213.33731396
|
|
Force two-norm initial, final = 0.613581 0.00941582
|
|
Force max component initial, final = 0.0647895 0.000541309
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 123 123
|
|
|
|
Pair time (%) = 0.11295 (91.2241)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00108147 (0.873447)
|
|
Outpt time (%) = 0.000814199 (0.657588)
|
|
Other time (%) = 0.00897026 (7.24483)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1823 0 -2213.3373 -2213.3373 -3383.3984 3383.3984
|
|
1824 5.7804948e-08 -2213.3373 -2213.3373 -3383.3984 3383.3984
|
|
Loop time of 0.00210786 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33731396 -2213.33731396 -2213.33731396
|
|
Force two-norm initial, final = 0.00941582 0.00941582
|
|
Force max component initial, final = 0.000541309 0.000541309
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190496 (90.3744)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.814388)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000185728 (8.81122)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1710 2396.2597 -2027.8157 -2027.8157 15325.732 -15325.732
|
|
1720 2410.2819 -2029.0474 -2029.0474 14919.825 -14919.825
|
|
1730 2408.7056 -2029.2942 -2029.2942 13783.554 -13783.554
|
|
1740 2370.0562 -2027.1357 -2027.1357 13402.701 -13402.701
|
|
1750 2361.4214 -2026.9494 -2026.9494 14181.103 -14181.103
|
|
Loop time of 0.122085 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2361.4214 -2026.9494 -2026.9494 14181.103 -14181.103
|
|
1774 2361.4214 -2213.3267 -2213.3267 12833.718 -12833.718
|
|
Loop time of 0.059922 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.94940438 -2213.32004971 -2213.32670815
|
|
Force two-norm initial, final = 69.2087 0.250461
|
|
Force max component initial, final = 7.13638 0.0268979
|
|
Final line search alpha, max atom move = 0.0625 0.00168112
|
|
Iterations, force evaluations = 24 52
|
|
|
|
Pair time (%) = 0.177191 (295.702)
|
|
Neigh time (%) = 0.00367379 (6.13096)
|
|
Comm time (%) = 0.000987291 (1.64763)
|
|
Outpt time (%) = 0.000360966 (0.602393)
|
|
Other time (%) = -0.122291 (-204.083)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1760 0.028788273 -2213.292 -2213.292 -3384.1661 3384.1661
|
|
1770 0.16678298 -2213.3007 -2213.3007 -3384.9817 3384.9817
|
|
1780 0.0012265881 -2213.317 -2213.317 -3383.7741 3383.7741
|
|
1790 0.0010107689 -2213.3201 -2213.3201 -3385.2316 3385.2316
|
|
1800 0.040643624 -2213.3222 -2213.3222 -3384.0281 3384.0281
|
|
1810 0.0039601792 -2213.327 -2213.327 -3384.295 3384.295
|
|
1820 0.055312866 -2213.3305 -2213.3305 -3383.6783 3383.6783
|
|
1830 0.0003226274 -2213.3316 -2213.3316 -3383.8222 3383.8222
|
|
1840 0.0097595746 -2213.3322 -2213.3322 -3383.7849 3383.7849
|
|
1850 0.064470849 -2213.3356 -2213.3356 -3383.1803 3383.1803
|
|
1860 6.9039833e-05 -2213.337 -2213.337 -3383.5088 3383.5088
|
|
1870 0.0014039844 -2213.3371 -2213.3371 -3383.4229 3383.4229
|
|
1880 4.9388532e-06 -2213.3372 -2213.3372 -3383.4211 3383.4211
|
|
1890 0.00026448482 -2213.3372 -2213.3372 -3383.4311 3383.4311
|
|
1900 0.0019486173 -2213.3373 -2213.3373 -3383.3983 3383.3983
|
|
1903 0.0025616629 -2213.3374 -2213.3374 -3383.3757 3383.3757
|
|
Loop time of 0.152962 on 1 procs for 153 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29035342 -2213.33733935 -2213.33735736
|
|
Force two-norm initial, final = 0.613581 0.00614158
|
|
Force max component initial, final = 0.0647895 0.000319826
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 153 153
|
|
|
|
Pair time (%) = 0.137427 (89.8438)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143647 (0.939104)
|
|
Outpt time (%) = 0.00109005 (0.712628)
|
|
Other time (%) = 0.0130086 (8.50446)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1903 0 -2213.3374 -2213.3374 -3383.3933 3383.3933
|
|
1904 2.4592866e-08 -2213.3374 -2213.3374 -3383.3933 3383.3933
|
|
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 =
|
|
-2213.33735736 -2213.33735736 -2213.33735736
|
|
Force two-norm initial, final = 0.00614158 0.00614158
|
|
Force max component initial, final = 0.000319826 0.000319826
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190997 (89.6286)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.850302)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000202894 (9.52115)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1760 2394.545 -2027.8345 -2027.8345 15310.629 -15310.629
|
|
1770 2407.6209 -2029.1399 -2029.1399 14888.243 -14888.243
|
|
1780 2405.0756 -2029.4619 -2029.4619 13741.587 -13741.587
|
|
1790 2365.4394 -2027.3765 -2027.3765 13355.712 -13355.712
|
|
1800 2356.3395 -2027.2943 -2027.2943 14127.801 -14127.801
|
|
Loop time of 0.120694 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2356.3395 -2027.2943 -2027.2943 14127.801 -14127.801
|
|
1820 2356.3395 -2213.2525 -2213.2525 12790.524 -12790.524
|
|
Loop time of 0.04249 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.29427519 -2213.23795516 -2213.25247143
|
|
Force two-norm initial, final = 69.1455 0.721694
|
|
Force max component initial, final = 7.12807 0.0962499
|
|
Final line search alpha, max atom move = 0.0390216 0.00375583
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.158913 (374)
|
|
Neigh time (%) = 0.00352383 (8.29331)
|
|
Comm time (%) = 0.000858307 (2.02002)
|
|
Outpt time (%) = 0.000329971 (0.776586)
|
|
Other time (%) = -0.121135 (-285.09)
|
|
|
|
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: 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1810 0.02877808 -2213.292 -2213.292 -3384.1662 3384.1662
|
|
1820 0.16593695 -2213.3007 -2213.3007 -3384.9871 3384.9871
|
|
1830 0.0012334201 -2213.3169 -2213.3169 -3383.7701 3383.7701
|
|
1840 0.0010163316 -2213.32 -2213.32 -3385.235 3385.235
|
|
1850 0.040163917 -2213.3221 -2213.3221 -3384.0321 3384.0321
|
|
1860 0.0039954126 -2213.327 -2213.327 -3384.3002 3384.3002
|
|
1870 0.056107846 -2213.3305 -2213.3305 -3383.6832 3383.6832
|
|
1880 0.00018857817 -2213.3317 -2213.3317 -3383.7323 3383.7323
|
|
1890 0.010265265 -2213.3323 -2213.3323 -3383.8187 3383.8187
|
|
1900 0.050756946 -2213.3355 -2213.3355 -3383.3474 3383.3474
|
|
1910 0.00029377307 -2213.3356 -2213.3356 -3383.4814 3383.4814
|
|
1920 0.0052274663 -2213.336 -2213.336 -3383.5386 3383.5386
|
|
1930 0.00031355231 -2213.3368 -2213.3368 -3383.5101 3383.5101
|
|
1940 0.00043718642 -2213.3369 -2213.3369 -3383.4437 3383.4437
|
|
1950 0.0036455617 -2213.3371 -2213.3371 -3383.354 3383.354
|
|
1960 0.00043680674 -2213.3374 -2213.3374 -3383.5036 3383.5036
|
|
1966 0.00014012778 -2213.3374 -2213.3374 -3383.3953 3383.3953
|
|
Loop time of 0.164511 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29035342 -2213.33735822 -2213.33735907
|
|
Force two-norm initial, final = 0.613581 0.00596133
|
|
Force max component initial, final = 0.0647895 0.000318711
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.149491 (90.8696)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141168 (0.858104)
|
|
Outpt time (%) = 0.00107527 (0.653614)
|
|
Other time (%) = 0.0125337 (7.61873)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1966 0 -2213.3374 -2213.3374 -3383.3963 3383.3963
|
|
1967 2.3170482e-08 -2213.3374 -2213.3374 -3383.3963 3383.3963
|
|
Loop time of 0.00210786 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735907 -2213.33735907 -2213.33735907
|
|
Force two-norm initial, final = 0.00596133 0.00596133
|
|
Force max component initial, final = 0.000318711 0.000318711
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019002 (90.1482)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.769144)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00019145 (9.08268)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
|
|
1710 2354.1892 -2027.4499 -2027.4499 14689.442 -14689.442
|
|
1720 2279.7128 -2023.0251 -2023.0251 15232.481 -15232.481
|
|
1730 2403.5423 -2031.6367 -2031.6367 13744.663 -13744.663
|
|
1740 2359.5591 -2029.1658 -2029.1658 14129.522 -14129.522
|
|
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
|
|
Loop time of 0.125687 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
|
|
1771 2350.5521 -2213.2325 -2213.2325 12759.873 -12759.873
|
|
Loop time of 0.049783 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.99309857 -2213.21388085 -2213.23252773
|
|
Force two-norm initial, final = 70.2013 0.565454
|
|
Force max component initial, final = 6.77926 0.0740596
|
|
Final line search alpha, max atom move = 0.0625 0.00462873
|
|
Iterations, force evaluations = 21 40
|
|
|
|
Pair time (%) = 0.170793 (343.074)
|
|
Neigh time (%) = 0.00357795 (7.18709)
|
|
Comm time (%) = 0.00101542 (2.0397)
|
|
Outpt time (%) = 0.000399113 (0.801705)
|
|
Other time (%) = -0.126002 (-253.103)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1760 0.013862007 -2213.3091 -2213.3091 -3384.0934 3384.0934
|
|
1770 0.086053352 -2213.3139 -2213.3139 -3384.2554 3384.2554
|
|
1780 0.23656461 -2213.3262 -2213.3262 -3382.24 3382.24
|
|
1790 0.17917132 -2213.3333 -2213.3333 -3382.7038 3382.7038
|
|
1800 0.019700678 -2213.3346 -2213.3346 -3383.7496 3383.7496
|
|
1810 0.0043891459 -2213.3351 -2213.3351 -3382.1793 3382.1793
|
|
1820 0.0078216709 -2213.3368 -2213.3368 -3383.3743 3383.3743
|
|
1830 0.010020214 -2213.3369 -2213.3369 -3383.4 3383.4
|
|
1840 0.00083700133 -2213.337 -2213.337 -3383.2893 3383.2893
|
|
1850 0.0027215668 -2213.3372 -2213.3372 -3383.3794 3383.3794
|
|
1860 0.00099806338 -2213.3371 -2213.3371 -3383.4025 3383.4025
|
|
1870 0.00016230119 -2213.3373 -2213.3373 -3383.4047 3383.4047
|
|
1880 0.00048801006 -2213.3373 -2213.3373 -3383.3978 3383.3978
|
|
1889 0.0032956389 -2213.3374 -2213.3374 -3383.4003 3383.4003
|
|
Loop time of 0.137774 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3082919 -2213.3373293 -2213.33737062
|
|
Force two-norm initial, final = 0.426782 0.00892655
|
|
Force max component initial, final = 0.0429426 0.000701565
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.125022 (90.7442)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00124812 (0.905919)
|
|
Outpt time (%) = 0.000899076 (0.652573)
|
|
Other time (%) = 0.0106049 (7.69729)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1889 0 -2213.3374 -2213.3374 -3383.4229 3383.4229
|
|
1890 5.1953675e-08 -2213.3374 -2213.3374 -3383.4229 3383.4229
|
|
1892 4.6678217e-07 -2213.3374 -2213.3374 -3383.4227 3383.4227
|
|
Loop time of 0.00423694 on 1 procs for 3 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737062 -2213.33737063 -2213.33737064
|
|
Force two-norm initial, final = 0.00892655 0.0088655
|
|
Force max component initial, final = 0.000701565 0.000695989
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 3 3
|
|
|
|
Pair time (%) = 0.00375891 (88.7176)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 3.21865e-05 (0.759665)
|
|
Outpt time (%) = 6.69956e-05 (1.58123)
|
|
Other time (%) = 0.000378847 (8.94153)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1760 2394.2114 -2027.8384 -2027.8384 15307.655 -15307.655
|
|
1770 2407.1649 -2029.1576 -2029.1576 14882.581 -14882.581
|
|
1780 2404.5055 -2029.4911 -2029.4911 13734.865 -13734.865
|
|
1790 2364.7547 -2027.4151 -2027.4151 13349.021 -13349.021
|
|
1800 2355.6322 -2027.3476 -2027.3476 14120.672 -14120.672
|
|
Loop time of 0.121005 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2355.6322 -2027.3476 -2027.3476 14120.672 -14120.672
|
|
1822 2355.6322 -2213.2985 -2213.2985 12788.97 -12788.97
|
|
Loop time of 0.050925 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.34759683 -2213.29095468 -2213.29853767
|
|
Force two-norm initial, final = 69.1364 0.307551
|
|
Force max component initial, final = 7.12685 0.0277577
|
|
Final line search alpha, max atom move = 0.0625 0.00173486
|
|
Iterations, force evaluations = 22 43
|
|
|
|
Pair time (%) = 0.169433 (332.711)
|
|
Neigh time (%) = 0.00345731 (6.78902)
|
|
Comm time (%) = 0.000915527 (1.79779)
|
|
Outpt time (%) = 0.000402927 (0.791217)
|
|
Other time (%) = -0.123284 (-242.089)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1810 0.014017578 -2213.3091 -2213.3091 -3384.0928 3384.0928
|
|
1820 0.099362886 -2213.3141 -2213.3141 -3384.1578 3384.1578
|
|
1830 0.00071372244 -2213.3252 -2213.3252 -3383.5857 3383.5857
|
|
1840 0.00062006712 -2213.3271 -2213.3271 -3384.6621 3384.6621
|
|
1850 0.022562965 -2213.3283 -2213.3283 -3383.5901 3383.5901
|
|
1860 0.0026811609 -2213.3309 -2213.3309 -3384.0248 3384.0248
|
|
1870 0.032702409 -2213.333 -2213.333 -3383.6697 3383.6697
|
|
1880 0.00013538143 -2213.3337 -2213.3337 -3383.6174 3383.6174
|
|
1890 0.0066422932 -2213.3341 -2213.3341 -3383.7127 3383.7127
|
|
1900 0.030972777 -2213.3361 -2213.3361 -3383.3674 3383.3674
|
|
1910 0.00025317078 -2213.3362 -2213.3362 -3383.4889 3383.4889
|
|
1920 0.0036035985 -2213.3364 -2213.3364 -3383.4891 3383.4891
|
|
1930 0.00048343603 -2213.337 -2213.337 -3383.4449 3383.4449
|
|
1940 0.00034640705 -2213.337 -2213.337 -3383.4264 3383.4264
|
|
1950 0.0024732564 -2213.3372 -2213.3372 -3383.3897 3383.3897
|
|
1960 0.0018004148 -2213.3373 -2213.3373 -3383.378 3383.378
|
|
1966 0.00064634286 -2213.3374 -2213.3374 -3383.395 3383.395
|
|
Loop time of 0.165068 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3082919 -2213.33736613 -2213.3373682
|
|
Force two-norm initial, final = 0.426782 0.00564773
|
|
Force max component initial, final = 0.0429426 0.000356253
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.149615 (90.6385)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136089 (0.824444)
|
|
Outpt time (%) = 0.00111413 (0.674953)
|
|
Other time (%) = 0.0129778 (7.86212)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1966 0 -2213.3374 -2213.3374 -3383.3995 3383.3995
|
|
1967 2.0796803e-08 -2213.3374 -2213.3374 -3383.3995 3383.3995
|
|
Loop time of 0.00226283 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373682 -2213.3373682 -2213.3373682
|
|
Force two-norm initial, final = 0.00564773 0.00564773
|
|
Force max component initial, final = 0.000356253 0.000356253
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00195479 (86.3871)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.695396)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000292301 (12.9175)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1810 2392.4952 -2027.857 -2027.857 15292.571 -15292.571
|
|
1820 2404.4327 -2029.2505 -2029.2505 14850.442 -14850.442
|
|
1830 2400.6915 -2029.663 -2029.663 13691.04 -13691.04
|
|
1840 2359.7958 -2027.6673 -2027.6673 13298.309 -13298.309
|
|
1850 2350.0081 -2027.7144 -2027.7144 14061.381 -14061.381
|
|
Loop time of 0.120754 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2350.0081 -2027.7144 -2027.7144 14061.381 -14061.381
|
|
1871 2350.0081 -2213.2668 -2213.2668 12746.899 -12746.899
|
|
Loop time of 0.0461121 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.71437737 -2213.2497154 -2213.26677965
|
|
Force two-norm initial, final = 69.0675 0.471218
|
|
Force max component initial, final = 7.11783 0.0964745
|
|
Final line search alpha, max atom move = 0.0685346 0.00661184
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.1626 (352.618)
|
|
Neigh time (%) = 0.00349593 (7.58138)
|
|
Comm time (%) = 0.000859022 (1.8629)
|
|
Outpt time (%) = 0.00033164 (0.719205)
|
|
Other time (%) = -0.121174 (-262.782)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1860 0.014017147 -2213.3091 -2213.3091 -3384.0928 3384.0928
|
|
1870 0.099252776 -2213.3141 -2213.3141 -3384.1587 3384.1587
|
|
1880 0.00071454252 -2213.3252 -2213.3252 -3383.5856 3383.5856
|
|
1890 0.00062121265 -2213.3271 -2213.3271 -3384.6628 3384.6628
|
|
1900 0.022409219 -2213.3283 -2213.3283 -3383.5914 3383.5914
|
|
1910 0.0026955344 -2213.3309 -2213.3309 -3384.0267 3384.0267
|
|
1920 0.032905143 -2213.333 -2213.333 -3383.6728 3383.6728
|
|
1930 0.00013652168 -2213.3337 -2213.3337 -3383.6164 3383.6164
|
|
1940 0.0064801264 -2213.3341 -2213.3341 -3383.7151 3383.7151
|
|
1950 0.032199423 -2213.3361 -2213.3361 -3383.3733 3383.3733
|
|
1960 0.00026799906 -2213.3362 -2213.3362 -3383.4805 3383.4805
|
|
1970 0.0036002858 -2213.3364 -2213.3364 -3383.4944 3383.4944
|
|
1980 0.00054940182 -2213.337 -2213.337 -3383.4493 3383.4493
|
|
1990 0.00035415304 -2213.337 -2213.337 -3383.426 3383.426
|
|
2000 0.0024792213 -2213.3372 -2213.3372 -3383.3864 3383.3864
|
|
2010 0.0021436696 -2213.3373 -2213.3373 -3383.3803 3383.3803
|
|
2016 0.00076597914 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
Loop time of 0.164595 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3082919 -2213.33736625 -2213.33736866
|
|
Force two-norm initial, final = 0.426782 0.00570734
|
|
Force max component initial, final = 0.0429426 0.000367504
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.149457 (90.8032)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135875 (0.82551)
|
|
Outpt time (%) = 0.00111032 (0.674575)
|
|
Other time (%) = 0.0126684 (7.6967)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2016 0 -2213.3374 -2213.3374 -3383.3998 3383.3998
|
|
2017 2.1238118e-08 -2213.3374 -2213.3374 -3383.3998 3383.3998
|
|
Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736866 -2213.33736866 -2213.33736866
|
|
Force two-norm initial, final = 0.00570734 0.00570734
|
|
Force max component initial, final = 0.000367504 0.000367504
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185299 (89.7771)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.785492)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000194788 (9.43745)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
|
|
1760 2380.8935 -2031.6924 -2031.6924 14034.593 -14034.593
|
|
1770 2358.1561 -2030.9124 -2030.9124 15002.237 -15002.237
|
|
1780 2301.6044 -2027.8827 -2027.8827 15334.984 -15334.984
|
|
1790 2224.0965 -2023.3732 -2023.3732 14973.928 -14973.928
|
|
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
|
|
Loop time of 0.11923 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
|
|
1823 2251.7723 -2213.3045 -2213.3045 12067.666 -12067.666
|
|
Loop time of 0.0510862 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.61605939 -2213.28816342 -2213.3045479
|
|
Force two-norm initial, final = 71.807 0.399574
|
|
Force max component initial, final = 6.40109 0.0884404
|
|
Final line search alpha, max atom move = 0.0727259 0.0064319
|
|
Iterations, force evaluations = 23 43
|
|
|
|
Pair time (%) = 0.165897 (324.739)
|
|
Neigh time (%) = 0.00347805 (6.8082)
|
|
Comm time (%) = 0.000905037 (1.77159)
|
|
Outpt time (%) = 0.000332117 (0.650111)
|
|
Other time (%) = -0.119526 (-233.969)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
|
|
1810 0.025136822 -2213.234 -2213.234 -3384.6976 3384.6976
|
|
1820 0.21512712 -2213.2457 -2213.2457 -3390.9015 3390.9015
|
|
1830 0.77513757 -2213.2856 -2213.2856 -3382.7387 3382.7387
|
|
1840 0.13953015 -2213.3336 -2213.3336 -3378.8776 3378.8776
|
|
1850 0.019540837 -2213.3355 -2213.3355 -3380.2054 3380.2054
|
|
1860 0.011264106 -2213.3361 -2213.3361 -3385.5539 3385.5539
|
|
1870 0.0025734456 -2213.3364 -2213.3364 -3382.7573 3382.7573
|
|
1880 0.0067762937 -2213.3367 -2213.3367 -3383.0597 3383.0597
|
|
1890 0.0021025077 -2213.3371 -2213.3371 -3383.061 3383.061
|
|
1900 0.00054407658 -2213.3371 -2213.3371 -3383.4786 3383.4786
|
|
1910 0.0028734776 -2213.3373 -2213.3373 -3383.4479 3383.4479
|
|
1920 8.0914563e-05 -2213.3373 -2213.3373 -3383.2926 3383.2926
|
|
1930 0.00035435929 -2213.3373 -2213.3373 -3383.4905 3383.4905
|
|
1940 0.00011096784 -2213.3373 -2213.3373 -3383.4279 3383.4279
|
|
1945 0.0002866728 -2213.3373 -2213.3373 -3383.4051 3383.4051
|
|
Loop time of 0.143782 on 1 procs for 145 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23252773 -2213.33734436 -2213.33734781
|
|
Force two-norm initial, final = 0.565454 0.00707341
|
|
Force max component initial, final = 0.0740596 0.00048538
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 145 145
|
|
|
|
Pair time (%) = 0.130946 (91.0728)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00121331 (0.843856)
|
|
Outpt time (%) = 0.000946045 (0.657972)
|
|
Other time (%) = 0.0106764 (7.4254)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1945 0 -2213.3373 -2213.3373 -3383.4071 3383.4071
|
|
1946 3.2621715e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071
|
|
Loop time of 0.00208998 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734781 -2213.33734781 -2213.33734781
|
|
Force two-norm initial, final = 0.00707341 0.00707341
|
|
Force max component initial, final = 0.00048538 0.00048538
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184917 (88.4782)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.821355)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000223637 (10.7004)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1810 2394.8579 -2027.8312 -2027.8312 15313.364 -15313.364
|
|
1820 2408.1252 -2029.1229 -2029.1229 14894.155 -14894.155
|
|
1830 2405.7334 -2029.4305 -2029.4305 13749.338 -13749.338
|
|
1840 2366.1796 -2027.3331 -2027.3331 13363.443 -13363.443
|
|
1850 2356.9587 -2027.2377 -2027.2377 14134.363 -14134.363
|
|
Loop time of 0.119572 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2356.9587 -2027.2377 -2027.2377 14134.363 -14134.363
|
|
1872 2356.9587 -2213.3051 -2213.3051 12803.058 -12803.058
|
|
Loop time of 0.0502598 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.23769155 -2213.28391059 -2213.30513353
|
|
Force two-norm initial, final = 69.1548 0.504994
|
|
Force max component initial, final = 7.12932 0.0723078
|
|
Final line search alpha, max atom move = 0.0784672 0.00567379
|
|
Iterations, force evaluations = 22 43
|
|
|
|
Pair time (%) = 0.165481 (329.252)
|
|
Neigh time (%) = 0.00340915 (6.78305)
|
|
Comm time (%) = 0.000906944 (1.80451)
|
|
Outpt time (%) = 0.000331163 (0.658903)
|
|
Other time (%) = -0.119869 (-238.498)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
|
|
1860 0.025477284 -2213.234 -2213.234 -3384.6993 3384.6993
|
|
1870 0.25688189 -2213.2463 -2213.2463 -3390.8966 3390.8966
|
|
1880 0.0016017475 -2213.2811 -2213.2811 -3389.5727 3389.5727
|
|
1890 0.001613486 -2213.2885 -2213.2885 -3391.15 3391.15
|
|
1900 0.10240932 -2213.2936 -2213.2936 -3387.438 3387.438
|
|
1910 0.009459609 -2213.3066 -2213.3066 -3386.8886 3386.8886
|
|
1920 0.15987467 -2213.3167 -2213.3167 -3385.0031 3385.0031
|
|
1930 9.7406333e-05 -2213.33 -2213.33 -3384.2201 3384.2201
|
|
1940 0.01581719 -2213.3309 -2213.3309 -3383.9909 3383.9909
|
|
1950 0.082918888 -2213.3361 -2213.3361 -3382.895 3382.895
|
|
1960 0.00011763104 -2213.3371 -2213.3371 -3383.399 3383.399
|
|
1970 7.8957762e-05 -2213.3372 -2213.3372 -3383.4363 3383.4363
|
|
1980 2.5246697e-05 -2213.3372 -2213.3372 -3383.4153 3383.4153
|
|
1990 0.00046673313 -2213.3372 -2213.3372 -3383.4191 3383.4191
|
|
2000 2.8559573e-06 -2213.3373 -2213.3373 -3383.406 3383.406
|
|
2010 1.6361758e-05 -2213.3373 -2213.3373 -3383.3984 3383.3984
|
|
2013 5.0211494e-05 -2213.3373 -2213.3373 -3383.3999 3383.3999
|
|
Loop time of 0.160242 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23252773 -2213.33731971 -2213.33732047
|
|
Force two-norm initial, final = 0.565454 0.00894923
|
|
Force max component initial, final = 0.0740596 0.000578473
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.145204 (90.6151)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137854 (0.860284)
|
|
Outpt time (%) = 0.0010848 (0.676979)
|
|
Other time (%) = 0.0125751 (7.8476)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2013 0 -2213.3373 -2213.3373 -3383.4003 3383.4003
|
|
2014 5.2217988e-08 -2213.3373 -2213.3373 -3383.4003 3383.4003
|
|
Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732047 -2213.33732047 -2213.33732047
|
|
Force two-norm initial, final = 0.00894923 0.00894923
|
|
Force max component initial, final = 0.000578473 0.000578473
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (89.7309)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.762389)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000196218 (9.50676)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1860 2392.579 -2027.8555 -2027.8555 15293.421 -15293.421
|
|
1870 2404.3142 -2029.2472 -2029.2472 14850.053 -14850.053
|
|
1880 2400.1901 -2029.6694 -2029.6694 13686.303 -13686.303
|
|
1890 2358.7045 -2027.6974 -2027.6974 13286.37 -13286.37
|
|
1900 2348.0825 -2027.7817 -2027.7817 14039.906 -14039.906
|
|
Loop time of 0.119812 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2348.0825 -2027.7817 -2027.7817 14039.906 -14039.906
|
|
1921 2348.0825 -2213.2658 -2213.2658 12735.432 -12735.432
|
|
Loop time of 0.0466728 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.78167677 -2213.25219424 -2213.26583145
|
|
Force two-norm initial, final = 69.0491 0.342059
|
|
Force max component initial, final = 7.11558 0.0408205
|
|
Final line search alpha, max atom move = 0.0462238 0.00188688
|
|
Iterations, force evaluations = 21 39
|
|
|
|
Pair time (%) = 0.162136 (347.389)
|
|
Neigh time (%) = 0.00343919 (7.36872)
|
|
Comm time (%) = 0.000920057 (1.97129)
|
|
Outpt time (%) = 0.000331879 (0.711075)
|
|
Other time (%) = -0.120154 (-257.44)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
|
|
1910 0.025474245 -2213.234 -2213.234 -3384.6993 3384.6993
|
|
1920 0.25566995 -2213.2463 -2213.2463 -3390.8996 3390.8996
|
|
1930 0.0015969433 -2213.2811 -2213.2811 -3389.5363 3389.5363
|
|
1940 0.001614484 -2213.2885 -2213.2885 -3391.1594 3391.1594
|
|
1950 0.10125518 -2213.2936 -2213.2936 -3387.4476 3387.4476
|
|
1960 0.0060243056 -2213.3098 -2213.3098 -3387.0436 3387.0436
|
|
1970 0.0063560026 -2213.3118 -2213.3118 -3385.9365 3385.9365
|
|
1980 0.087928126 -2213.3171 -2213.3171 -3385.3144 3385.3144
|
|
1990 0.27343544 -2213.3359 -2213.3359 -3381.315 3381.315
|
|
2000 0.0011821166 -2213.336 -2213.336 -3383.4474 3383.4474
|
|
2010 0.00070341138 -2213.3361 -2213.3361 -3383.45 3383.45
|
|
2020 0.0072328116 -2213.3365 -2213.3365 -3383.4339 3383.4339
|
|
2030 9.5152985e-05 -2213.3373 -2213.3373 -3383.3902 3383.3902
|
|
2040 0.00019231615 -2213.3373 -2213.3373 -3383.4042 3383.4042
|
|
2050 0.001386137 -2213.3374 -2213.3374 -3383.3846 3383.3846
|
|
2060 8.0763769e-06 -2213.3374 -2213.3374 -3383.3795 3383.3795
|
|
2070 2.430109e-06 -2213.3374 -2213.3374 -3383.3895 3383.3895
|
|
2074 7.4927321e-06 -2213.3374 -2213.3374 -3383.389 3383.389
|
|
Loop time of 0.171854 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23252773 -2213.33738316 -2213.33738323
|
|
Force two-norm initial, final = 0.565454 0.00263471
|
|
Force max component initial, final = 0.0740596 0.000179986
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.1546 (89.9601)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145626 (0.847384)
|
|
Outpt time (%) = 0.00119257 (0.693944)
|
|
Other time (%) = 0.014605 (8.49853)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2074 0 -2213.3374 -2213.3374 -3383.3891 3383.3891
|
|
2075 4.5259997e-09 -2213.3374 -2213.3374 -3383.3891 3383.3891
|
|
Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738323 -2213.33738323 -2213.33738323
|
|
Force two-norm initial, final = 0.00263471 0.00263471
|
|
Force max component initial, final = 0.000179986 0.000179986
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190496 (89.7249)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.763616)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000201941 (9.51151)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
|
|
1810 2465.5631 -2040.5253 -2040.5253 13615.378 -13615.378
|
|
1820 2451.9513 -2040.6037 -2040.6037 14545.602 -14545.602
|
|
1830 2304.9497 -2031.9924 -2031.9924 17022.799 -17022.799
|
|
1840 2308.4793 -2033.271 -2033.271 17820.328 -17820.328
|
|
1850 2401.3035 -2040.4531 -2040.4531 17760.919 -17760.919
|
|
Loop time of 0.123525 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2401.3035 -2040.4531 -2040.4531 17760.919 -17760.919
|
|
1869 2401.3035 -2213.2261 -2213.2261 13088.701 -13088.701
|
|
Loop time of 0.045619 on 1 procs for 19 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2040.45305639 -2213.20940644 -2213.22614685
|
|
Force two-norm initial, final = 68.8784 0.498302
|
|
Force max component initial, final = 6.4428 0.055075
|
|
Final line search alpha, max atom move = 0.0625 0.00344219
|
|
Iterations, force evaluations = 19 36
|
|
|
|
Pair time (%) = 0.164789 (361.229)
|
|
Neigh time (%) = 0.00357294 (7.83213)
|
|
Comm time (%) = 0.000858068 (1.88094)
|
|
Outpt time (%) = 0.000341654 (0.748929)
|
|
Other time (%) = -0.123943 (-271.691)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.3045 -2213.3045 -3397.6576 3397.6576
|
|
1860 0.012509332 -2213.3053 -2213.3053 -3395.982 3395.982
|
|
1870 0.11029086 -2213.3108 -2213.3108 -3383.1825 3383.1825
|
|
1880 0.29432279 -2213.3274 -2213.3274 -3389.6284 3389.6284
|
|
1890 0.091314095 -2213.333 -2213.333 -3388.6071 3388.6071
|
|
1900 0.00012474056 -2213.3345 -2213.3345 -3388.2262 3388.2262
|
|
1910 0.012921813 -2213.3352 -2213.3352 -3381.791 3381.791
|
|
1920 0.030108157 -2213.337 -2213.337 -3386.6434 3386.6434
|
|
1930 0.0027256778 -2213.3371 -2213.3371 -3383.9274 3383.9274
|
|
1940 7.0189581e-06 -2213.3373 -2213.3373 -3383.6174 3383.6174
|
|
1950 0.00031216202 -2213.3373 -2213.3373 -3383.3245 3383.3245
|
|
1960 0.0014756548 -2213.3373 -2213.3373 -3383.4673 3383.4673
|
|
1970 0.00014273091 -2213.3373 -2213.3373 -3382.8754 3382.8754
|
|
1975 0.0028409369 -2213.3374 -2213.3374 -3383.3797 3383.3797
|
|
Loop time of 0.127988 on 1 procs for 125 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3045479 -2213.33737397 -2213.33738189
|
|
Force two-norm initial, final = 0.399574 0.00683398
|
|
Force max component initial, final = 0.0884404 0.000466123
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 125 125
|
|
|
|
Pair time (%) = 0.114753 (89.6595)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00103855 (0.811444)
|
|
Outpt time (%) = 0.000894547 (0.698929)
|
|
Other time (%) = 0.0113015 (8.83013)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1975 0 -2213.3374 -2213.3374 -3383.3992 3383.3992
|
|
1976 3.0450618e-08 -2213.3374 -2213.3374 -3383.3992 3383.3992
|
|
Loop time of 0.00218081 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738189 -2213.33738189 -2213.33738189
|
|
Force two-norm initial, final = 0.00683398 0.00683398
|
|
Force max component initial, final = 0.000466123 0.000466123
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193381 (88.6739)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.776211)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000230074 (10.5499)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1860 2385.1335 -2027.938 -2027.938 15227.697 -15227.697
|
|
1870 2393.1569 -2029.6467 -2029.6467 14716.083 -14716.083
|
|
1880 2385.6497 -2030.3734 -2030.3734 13516.022 -13516.022
|
|
1890 2341.2433 -2028.6675 -2028.6675 13109.785 -13109.785
|
|
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
|
|
Loop time of 0.123075 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
|
|
1920 2330.5769 -2213.2799 -2213.2799 12622.962 -12622.962
|
|
Loop time of 0.044199 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.11430569 -2213.26611318 -2213.27987897
|
|
Force two-norm initial, final = 68.8161 1.09634
|
|
Force max component initial, final = 7.08451 0.107427
|
|
Final line search alpha, max atom move = 0.0253616 0.00272451
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.16281 (368.357)
|
|
Neigh time (%) = 0.0035851 (8.11127)
|
|
Comm time (%) = 0.000924826 (2.09241)
|
|
Outpt time (%) = 0.000332117 (0.751413)
|
|
Other time (%) = -0.123453 (-279.312)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.3045 -2213.3045 -3397.6576 3397.6576
|
|
1910 0.01258165 -2213.3053 -2213.3053 -3395.9787 3395.9787
|
|
1920 0.11797569 -2213.3109 -2213.3109 -3382.9893 3382.9893
|
|
1930 0.00048820273 -2213.3266 -2213.3266 -3391.3489 3391.3489
|
|
1940 0.00073259693 -2213.3279 -2213.3279 -3382.4623 3382.4623
|
|
1950 0.022604304 -2213.3291 -2213.3291 -3385.5264 3385.5264
|
|
1960 0.091044766 -2213.3349 -2213.3349 -3384.3925 3384.3925
|
|
1970 0.00040566409 -2213.3351 -2213.3351 -3383.0154 3383.0154
|
|
1980 0.0073206401 -2213.3356 -2213.3356 -3384.0345 3384.0345
|
|
1990 0.0019854753 -2213.336 -2213.336 -3383.6461 3383.6461
|
|
2000 0.0010208965 -2213.3361 -2213.3361 -3383.5573 3383.5573
|
|
2010 0.0078975628 -2213.3366 -2213.3366 -3383.6563 3383.6563
|
|
2020 4.2198688e-06 -2213.337 -2213.337 -3383.5936 3383.5936
|
|
2030 6.2921226e-06 -2213.3371 -2213.3371 -3383.3808 3383.3808
|
|
2040 0.00035924857 -2213.3371 -2213.3371 -3383.4363 3383.4363
|
|
2050 0.0023806369 -2213.3372 -2213.3372 -3383.3632 3383.3632
|
|
2060 6.0782174e-07 -2213.3374 -2213.3374 -3383.427 3383.427
|
|
2065 2.2974437e-05 -2213.3374 -2213.3374 -3383.4013 3383.4013
|
|
Loop time of 0.167044 on 1 procs for 165 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3045479 -2213.33736302 -2213.33736336
|
|
Force two-norm initial, final = 0.399574 0.00549199
|
|
Force max component initial, final = 0.0884404 0.000331624
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 165 165
|
|
|
|
Pair time (%) = 0.151767 (90.8541)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136209 (0.815404)
|
|
Outpt time (%) = 0.00108075 (0.646985)
|
|
Other time (%) = 0.0128348 (7.68347)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2065 0 -2213.3374 -2213.3374 -3383.4015 3383.4015
|
|
2066 1.9665656e-08 -2213.3374 -2213.3374 -3383.4015 3383.4015
|
|
Loop time of 0.00224495 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736336 -2213.33736336 -2213.33736336
|
|
Force two-norm initial, final = 0.00549199 0.00549199
|
|
Force max component initial, final = 0.000331624 0.000331624
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00202489 (90.1975)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.796517)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000202179 (9.00595)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1910 2384.902 -2027.9433 -2027.9433 15225.192 -15225.192
|
|
1920 2393.7028 -2029.655 -2029.655 14718.865 -14718.865
|
|
1930 2387.3723 -2030.3441 -2030.3441 13533.119 -13533.119
|
|
1940 2344.4789 -2028.5644 -2028.5644 13146.372 -13146.372
|
|
1950 2335.6473 -2028.9133 -2028.9133 13916.756 -13916.756
|
|
Loop time of 0.123272 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2335.6473 -2028.9133 -2028.9133 13916.756 -13916.756
|
|
1971 2335.6473 -2213.2898 -2213.2898 12652.314 -12652.314
|
|
Loop time of 0.0498719 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.91328474 -2213.27661277 -2213.28983178
|
|
Force two-norm initial, final = 68.8683 0.445414
|
|
Force max component initial, final = 7.09093 0.105566
|
|
Final line search alpha, max atom move = 0.0499458 0.00527259
|
|
Iterations, force evaluations = 21 41
|
|
|
|
Pair time (%) = 0.168669 (338.203)
|
|
Neigh time (%) = 0.00359201 (7.20248)
|
|
Comm time (%) = 0.000957489 (1.9199)
|
|
Outpt time (%) = 0.000342131 (0.686019)
|
|
Other time (%) = -0.123688 (-248.012)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.3045 -2213.3045 -3397.6576 3397.6576
|
|
1960 0.012582158 -2213.3053 -2213.3053 -3395.9786 3395.9786
|
|
1970 0.11776621 -2213.3109 -2213.3109 -3382.9941 3382.9941
|
|
1980 0.0004868638 -2213.3266 -2213.3266 -3391.3182 3391.3182
|
|
1990 0.00072952706 -2213.3279 -2213.3279 -3382.4676 3382.4676
|
|
2000 0.02241345 -2213.3291 -2213.3291 -3385.5163 3385.5163
|
|
2010 0.091741775 -2213.3349 -2213.3349 -3384.432 3384.432
|
|
2020 0.000403446 -2213.3351 -2213.3351 -3382.9954 3382.9954
|
|
2030 0.0073344487 -2213.3356 -2213.3356 -3384.0344 3384.0344
|
|
2040 0.0018413035 -2213.336 -2213.336 -3383.6467 3383.6467
|
|
2050 0.00019925439 -2213.3365 -2213.3365 -3383.2759 3383.2759
|
|
2060 0.0043932697 -2213.3368 -2213.3368 -3383.3449 3383.3449
|
|
2070 3.3804855e-06 -2213.3371 -2213.3371 -3383.3639 3383.3639
|
|
2080 0.00051511369 -2213.3372 -2213.3372 -3383.4563 3383.4563
|
|
2090 0.0025049713 -2213.3373 -2213.3373 -3383.5165 3383.5165
|
|
2100 5.6060077e-05 -2213.3374 -2213.3374 -3383.4809 3383.4809
|
|
2102 8.573268e-05 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
Loop time of 0.153871 on 1 procs for 152 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3045479 -2213.3373786 -2213.33737895
|
|
Force two-norm initial, final = 0.399574 0.00360738
|
|
Force max component initial, final = 0.0884404 0.000226998
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 152 152
|
|
|
|
Pair time (%) = 0.139884 (90.9099)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00127029 (0.825558)
|
|
Outpt time (%) = 0.0010097 (0.656201)
|
|
Other time (%) = 0.0117071 (7.60836)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2102 0 -2213.3374 -2213.3374 -3383.396 3383.396
|
|
2103 8.4846278e-09 -2213.3374 -2213.3374 -3383.396 3383.396
|
|
Loop time of 0.00206804 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737895 -2213.33737895 -2213.33737895
|
|
Force two-norm initial, final = 0.00360738 0.00360738
|
|
Force max component initial, final = 0.000226998 0.000226998
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018549 (89.6933)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.830067)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00019598 (9.4766)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1960 2388.3651 -2027.9062 -2027.9062 15255.538 -15255.538
|
|
1970 2399.3136 -2029.4673 -2029.4673 14784.443 -14784.443
|
|
1980 2395.1766 -2029.9925 -2029.9925 13623 -13623
|
|
1990 2354.4877 -2028.0489 -2028.0489 13249.26 -13249.26
|
|
2000 2346.7559 -2028.1723 -2028.1723 14033.73 -14033.73
|
|
Loop time of 0.125179 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2346.7559 -2028.1723 -2028.1723 14033.73 -14033.73
|
|
2020 2346.7559 -2213.2064 -2213.2064 12719.84 -12719.84
|
|
Loop time of 0.0426149 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.17233083 -2213.18820739 -2213.20642055
|
|
Force two-norm initial, final = 69.0069 0.866312
|
|
Force max component initial, final = 7.10913 0.239549
|
|
Final line search alpha, max atom move = 0.0718511 0.0172118
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.163367 (383.355)
|
|
Neigh time (%) = 0.0036304 (8.51908)
|
|
Comm time (%) = 0.000835419 (1.96039)
|
|
Outpt time (%) = 0.00033617 (0.788855)
|
|
Other time (%) = -0.125554 (-294.623)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.3045 -2213.3045 -3397.6576 3397.6576
|
|
2010 0.012577007 -2213.3053 -2213.3053 -3395.9789 3395.9789
|
|
2020 0.11710939 -2213.3109 -2213.3109 -3383.011 3383.011
|
|
2030 0.00048825121 -2213.3266 -2213.3266 -3391.3415 3391.3415
|
|
2040 0.00046346756 -2213.3282 -2213.3282 -3380.7068 3380.7068
|
|
2050 0.023218103 -2213.3294 -2213.3294 -3386.3356 3386.3356
|
|
2060 0.0019071422 -2213.3321 -2213.3321 -3383.0691 3383.0691
|
|
2070 0.029306801 -2213.334 -2213.334 -3383.062 3383.062
|
|
2080 9.1000327e-05 -2213.3346 -2213.3346 -3384.4088 3384.4088
|
|
2090 0.0052134226 -2213.3349 -2213.3349 -3383.2858 3383.2858
|
|
2100 0.025348399 -2213.3365 -2213.3365 -3382.8533 3382.8533
|
|
2110 0.0001047405 -2213.3373 -2213.3373 -3382.1424 3382.1424
|
|
2120 3.9504633e-05 -2213.3373 -2213.3373 -3383.7082 3383.7082
|
|
2130 7.8923352e-06 -2213.3373 -2213.3373 -3383.2893 3383.2893
|
|
2140 0.00017512462 -2213.3373 -2213.3373 -3383.4335 3383.4335
|
|
2150 0.00085867249 -2213.3373 -2213.3373 -3383.3731 3383.3731
|
|
2160 9.6881847e-07 -2213.3374 -2213.3374 -3383.3976 3383.3976
|
|
2170 3.1269136e-05 -2213.3374 -2213.3374 -3383.4005 3383.4005
|
|
2171 3.9721544e-05 -2213.3374 -2213.3374 -3383.3995 3383.3995
|
|
Loop time of 0.166175 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3045479 -2213.33738132 -2213.33738183
|
|
Force two-norm initial, final = 0.399574 0.00295597
|
|
Force max component initial, final = 0.0884404 0.000200366
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.150536 (90.5888)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140452 (0.845208)
|
|
Outpt time (%) = 0.0011394 (0.685665)
|
|
Other time (%) = 0.0130951 (7.88034)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2171 0 -2213.3374 -2213.3374 -3383.3998 3383.3998
|
|
2172 5.6970525e-09 -2213.3374 -2213.3374 -3383.3998 3383.3998
|
|
Loop time of 0.0020659 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738183 -2213.33738183 -2213.33738183
|
|
Force two-norm initial, final = 0.00295597 0.00295597
|
|
Force max component initial, final = 0.000200366 0.000200366
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185394 (89.7403)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.715522)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197172 (9.54414)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2010 2392.2741 -2027.8625 -2027.8625 15290.091 -15290.091
|
|
2020 2405.1249 -2029.2577 -2029.2577 14854.426 -14854.426
|
|
2030 2402.8044 -2029.625 -2029.625 13712.054 -13712.054
|
|
2040 2363.8517 -2027.5395 -2027.5395 13343.525 -13343.525
|
|
2050 2356.5562 -2027.4606 -2027.4606 14135.021 -14135.021
|
|
Loop time of 0.118181 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2356.5562 -2027.4606 -2027.4606 14135.021 -14135.021
|
|
2071 2356.5562 -2213.2905 -2213.2905 12799.501 -12799.501
|
|
Loop time of 0.0454018 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.46058535 -2213.27623426 -2213.29054963
|
|
Force two-norm initial, final = 69.1331 0.574041
|
|
Force max component initial, final = 7.1259 0.0611461
|
|
Final line search alpha, max atom move = 0.125 0.00764326
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.159328 (350.928)
|
|
Neigh time (%) = 0.00342751 (7.54927)
|
|
Comm time (%) = 0.000854492 (1.88207)
|
|
Outpt time (%) = 0.000328064 (0.722579)
|
|
Other time (%) = -0.118536 (-261.082)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.3045 -2213.3045 -3397.6576 3397.6576
|
|
2060 0.01257795 -2213.3053 -2213.3053 -3395.9788 3395.9788
|
|
2070 0.1175054 -2213.3109 -2213.3109 -3383.0022 3383.0022
|
|
2080 0.00048423328 -2213.3266 -2213.3266 -3391.2926 3391.2926
|
|
2090 0.00073109252 -2213.3279 -2213.3279 -3382.4854 3382.4854
|
|
2100 0.022401775 -2213.3291 -2213.3291 -3385.5123 3385.5123
|
|
2110 0.092885543 -2213.3349 -2213.3349 -3384.4681 3384.4681
|
|
2120 0.00040446261 -2213.3351 -2213.3351 -3382.973 3382.973
|
|
2130 0.0072973283 -2213.3356 -2213.3356 -3384.0572 3384.0572
|
|
2140 0.0018741488 -2213.336 -2213.336 -3383.6496 3383.6496
|
|
2150 0.00097839441 -2213.3361 -2213.3361 -3383.56 3383.56
|
|
2160 0.0080507798 -2213.3366 -2213.3366 -3383.6623 3383.6623
|
|
2170 0.00049564078 -2213.3373 -2213.3373 -3383.5021 3383.5021
|
|
2180 2.7506178e-06 -2213.3373 -2213.3373 -3383.5173 3383.5173
|
|
2190 2.4911521e-07 -2213.3373 -2213.3373 -3383.3677 3383.3677
|
|
2200 4.2610404e-05 -2213.3373 -2213.3373 -3383.3935 3383.3935
|
|
2210 0.00033680065 -2213.3373 -2213.3373 -3383.3758 3383.3758
|
|
2213 0.00049924327 -2213.3374 -2213.3374 -3383.3909 3383.3909
|
|
Loop time of 0.158592 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3045479 -2213.33735797 -2213.33736284
|
|
Force two-norm initial, final = 0.399574 0.00561522
|
|
Force max component initial, final = 0.0884404 0.000357012
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.143466 (90.4623)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132322 (0.834356)
|
|
Outpt time (%) = 0.00105596 (0.665831)
|
|
Other time (%) = 0.0127468 (8.03748)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2213 0 -2213.3374 -2213.3374 -3383.3944 3383.3944
|
|
2214 2.0558068e-08 -2213.3374 -2213.3374 -3383.3944 3383.3944
|
|
Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736284 -2213.33736284 -2213.33736284
|
|
Force two-norm initial, final = 0.00561522 0.00561522
|
|
Force max component initial, final = 0.000357012 0.000357012
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185299 (89.3025)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.827301)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000204802 (9.87016)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
|
|
1910 2386.1233 -2033.1075 -2033.1075 14018.346 -14018.346
|
|
1920 2318.5336 -2028.9113 -2028.9113 13323.141 -13323.141
|
|
1930 2318.1419 -2029.0372 -2029.0372 11467.389 -11467.389
|
|
1940 2373.9655 -2032.7773 -2032.7773 11821.411 -11821.411
|
|
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
|
|
Loop time of 0.118744 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
|
|
1969 2293.0247 -2213.2565 -2213.2565 12350.865 -12350.865
|
|
Loop time of 0.039655 on 1 procs for 19 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.428723 -2213.23816186 -2213.25647359
|
|
Force two-norm initial, final = 69.824 0.728571
|
|
Force max component initial, final = 5.73099 0.0742721
|
|
Final line search alpha, max atom move = 0.116144 0.00862627
|
|
Iterations, force evaluations = 19 32
|
|
|
|
Pair time (%) = 0.154993 (390.853)
|
|
Neigh time (%) = 0.00272703 (6.8769)
|
|
Comm time (%) = 0.000790596 (1.99369)
|
|
Outpt time (%) = 0.000329018 (0.829701)
|
|
Other time (%) = -0.119184 (-300.554)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
|
|
1960 0.089798993 -2213.2851 -2213.2851 -3384.0482 3384.0482
|
|
1970 0.35054602 -2213.3041 -2213.3041 -3386.5657 3386.5657
|
|
1980 0.38139505 -2213.3166 -2213.3166 -3380.904 3380.904
|
|
1990 0.00141808 -2213.328 -2213.328 -3383.2025 3383.2025
|
|
2000 0.030463902 -2213.3306 -2213.3306 -3384.6769 3384.6769
|
|
2010 0.19512733 -2213.3342 -2213.3342 -3382.1905 3382.1905
|
|
2020 0.033860954 -2213.3355 -2213.3355 -3383.3394 3383.3394
|
|
2030 0.00057221629 -2213.3358 -2213.3358 -3383.4396 3383.4396
|
|
2040 0.0032483579 -2213.3361 -2213.3361 -3383.6084 3383.6084
|
|
2050 0.02371863 -2213.3365 -2213.3365 -3383.3167 3383.3167
|
|
2060 0.00076148846 -2213.3369 -2213.3369 -3383.3801 3383.3801
|
|
2070 0.0026283471 -2213.337 -2213.337 -3383.4236 3383.4236
|
|
2080 0.0025801338 -2213.3368 -2213.3368 -3383.1589 3383.1589
|
|
2090 0.0045004557 -2213.3373 -2213.3373 -3383.3335 3383.3335
|
|
2100 0.00053098031 -2213.3374 -2213.3374 -3383.3908 3383.3908
|
|
2110 4.0479124e-05 -2213.3374 -2213.3374 -3383.3971 3383.3971
|
|
2115 5.3657591e-05 -2213.3374 -2213.3374 -3383.3922 3383.3922
|
|
Loop time of 0.15833 on 1 procs for 165 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27987897 -2213.33735967 -2213.33735989
|
|
Force two-norm initial, final = 1.09634 0.00819699
|
|
Force max component initial, final = 0.107427 0.000627407
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 165 165
|
|
|
|
Pair time (%) = 0.14494 (91.5428)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135565 (0.856217)
|
|
Outpt time (%) = 0.00105953 (0.669192)
|
|
Other time (%) = 0.0109751 (6.9318)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2115 0 -2213.3374 -2213.3374 -3383.3925 3383.3925
|
|
2116 4.3808385e-08 -2213.3374 -2213.3374 -3383.3925 3383.3925
|
|
Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735989 -2213.33735989 -2213.33735989
|
|
Force two-norm initial, final = 0.00819699 0.00819699
|
|
Force max component initial, final = 0.000627407 0.000627407
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185084 (89.6317)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.819767)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197172 (9.54855)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
1960 2400.3962 -2027.7707 -2027.7707 15362.094 -15362.094
|
|
1970 2416.8675 -2028.8232 -2028.8232 14997.324 -14997.324
|
|
1980 2417.9366 -2028.8796 -2028.8796 13889.505 -13889.505
|
|
1990 2382.1743 -2026.5253 -2026.5253 13526.515 -13526.515
|
|
2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201
|
|
Loop time of 0.118187 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201
|
|
2020 2375.3325 -2213.2902 -2213.2902 12919.308 -12919.308
|
|
Loop time of 0.0416911 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.05508127 -2213.26923542 -2213.2902385
|
|
Force two-norm initial, final = 69.3767 0.448253
|
|
Force max component initial, final = 7.15832 0.0537995
|
|
Final line search alpha, max atom move = 0.0625 0.00336247
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.155724 (373.519)
|
|
Neigh time (%) = 0.00340915 (8.17717)
|
|
Comm time (%) = 0.000827312 (1.98439)
|
|
Outpt time (%) = 0.000326872 (0.784033)
|
|
Other time (%) = -0.118596 (-284.465)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
|
|
2010 0.089526045 -2213.2851 -2213.2851 -3384.0492 3384.0492
|
|
2020 0.33679048 -2213.304 -2213.304 -3386.658 3386.658
|
|
2030 0.3871429 -2213.3168 -2213.3168 -3380.9085 3380.9085
|
|
2040 0.0017170298 -2213.3276 -2213.3276 -3382.8618 3382.8618
|
|
2050 0.033419894 -2213.3305 -2213.3305 -3384.7078 3384.7078
|
|
2060 0.023866008 -2213.3319 -2213.3319 -3384.1273 3384.1273
|
|
2070 0.035501457 -2213.3332 -2213.3332 -3384.0082 3384.0082
|
|
2080 0.00012941843 -2213.3353 -2213.3353 -3383.7088 3383.7088
|
|
2090 0.0041361153 -2213.3356 -2213.3356 -3383.4212 3383.4212
|
|
2100 0.0267792 -2213.3365 -2213.3365 -3383.1166 3383.1166
|
|
2110 0.00053106292 -2213.3367 -2213.3367 -3383.5092 3383.5092
|
|
2120 0.0029813728 -2213.3369 -2213.3369 -3383.4207 3383.4207
|
|
2130 0.0019540947 -2213.3369 -2213.3369 -3383.489 3383.489
|
|
2140 0.0032204501 -2213.3373 -2213.3373 -3383.4041 3383.4041
|
|
2150 0.00038263397 -2213.3373 -2213.3373 -3383.3968 3383.3968
|
|
2159 2.7004657e-05 -2213.3373 -2213.3373 -3383.3949 3383.3949
|
|
Loop time of 0.153496 on 1 procs for 159 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27987897 -2213.33734307 -2213.33734345
|
|
Force two-norm initial, final = 1.09634 0.00938811
|
|
Force max component initial, final = 0.107427 0.000719439
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 159 159
|
|
|
|
Pair time (%) = 0.13966 (90.9863)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131273 (0.855223)
|
|
Outpt time (%) = 0.00100398 (0.654076)
|
|
Other time (%) = 0.011519 (7.5044)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2159 0 -2213.3373 -2213.3373 -3383.3951 3383.3951
|
|
2160 5.7465197e-08 -2213.3373 -2213.3373 -3383.3951 3383.3951
|
|
Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734345 -2213.33734345 -2213.33734345
|
|
Force two-norm initial, final = 0.00938811 0.00938811
|
|
Force max component initial, final = 0.000719439 0.000719439
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198722 (90.4504)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.81389)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000191927 (8.73576)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2010 2400.1898 -2027.773 -2027.773 15360.268 -15360.268
|
|
2020 2416.564 -2028.8343 -2028.8343 14993.652 -14993.652
|
|
2030 2417.5428 -2028.8988 -2028.8988 13884.891 -13884.891
|
|
2040 2381.7033 -2026.5516 -2026.5516 13521.77 -13521.77
|
|
2050 2374.8563 -2026.0912 -2026.0912 14323.284 -14323.284
|
|
Loop time of 0.11821 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2374.8563 -2026.0912 -2026.0912 14323.284 -14323.284
|
|
2070 2374.8563 -2213.29 -2213.29 12916.857 -12916.857
|
|
Loop time of 0.041703 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.09120485 -2213.26876411 -2213.29001156
|
|
Force two-norm initial, final = 69.3705 0.458918
|
|
Force max component initial, final = 7.1575 0.0754693
|
|
Final line search alpha, max atom move = 0.0565998 0.00427155
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.155892 (373.815)
|
|
Neigh time (%) = 0.00341225 (8.18226)
|
|
Comm time (%) = 0.000826359 (1.98153)
|
|
Outpt time (%) = 0.000324965 (0.779236)
|
|
Other time (%) = -0.118752 (-284.758)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
|
|
2060 0.089480995 -2213.2851 -2213.2851 -3384.0493 3384.0493
|
|
2070 0.33703029 -2213.304 -2213.304 -3386.655 3386.655
|
|
2080 0.38501584 -2213.3169 -2213.3169 -3380.9459 3380.9459
|
|
2090 0.0017233146 -2213.3275 -2213.3275 -3382.868 3382.868
|
|
2100 0.00016532547 -2213.331 -2213.331 -3384.8291 3384.8291
|
|
2110 0.013266819 -2213.3318 -2213.3318 -3384.2262 3384.2262
|
|
2120 0.037531307 -2213.3337 -2213.3337 -3383.7845 3383.7845
|
|
2130 0.011084682 -2213.3367 -2213.3367 -3383.3758 3383.3758
|
|
2140 0.0016642793 -2213.3368 -2213.3368 -3383.4139 3383.4139
|
|
2150 0.00049804307 -2213.337 -2213.337 -3383.3952 3383.3952
|
|
2160 0.0011252515 -2213.3372 -2213.3372 -3383.3959 3383.3959
|
|
2170 0.0017296371 -2213.3372 -2213.3372 -3383.3828 3383.3828
|
|
2180 2.0592922e-05 -2213.3373 -2213.3373 -3383.4107 3383.4107
|
|
2190 0.00019775981 -2213.3373 -2213.3373 -3383.4016 3383.4016
|
|
2200 0.0011653035 -2213.3373 -2213.3373 -3383.3818 3383.3818
|
|
2210 7.5589841e-05 -2213.3374 -2213.3374 -3383.3907 3383.3907
|
|
2212 0.00016582621 -2213.3374 -2213.3374 -3383.3931 3383.3931
|
|
Loop time of 0.156412 on 1 procs for 162 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27987897 -2213.33737527 -2213.33737742
|
|
Force two-norm initial, final = 1.09634 0.00973849
|
|
Force max component initial, final = 0.107427 0.00063591
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 162 162
|
|
|
|
Pair time (%) = 0.142341 (91.004)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131559 (0.841109)
|
|
Outpt time (%) = 0.00105691 (0.675722)
|
|
Other time (%) = 0.0116982 (7.47913)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2212 0 -2213.3374 -2213.3374 -3383.3942 3383.3942
|
|
2213 6.1834731e-08 -2213.3374 -2213.3374 -3383.3942 3383.3942
|
|
Loop time of 0.0020659 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737742 -2213.33737742 -2213.33737742
|
|
Force two-norm initial, final = 0.00973849 0.00973849
|
|
Force max component initial, final = 0.00063591 0.00063591
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184989 (89.5441)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.865551)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198126 (9.59031)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
|
|
1960 2300.0331 -2027.7945 -2027.7945 14226.632 -14226.632
|
|
1970 2455.4983 -2037.8638 -2037.8638 14551.019 -14551.019
|
|
1980 2507.082 -2041.1655 -2041.1655 15111.17 -15111.17
|
|
1990 2363.0795 -2031.67 -2031.67 16304.241 -16304.241
|
|
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
|
|
Loop time of 0.117715 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
|
|
2021 2362.8664 -2213.2798 -2213.2798 12839.099 -12839.099
|
|
Loop time of 0.0524771 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2031.65019106 -2213.25849857 -2213.27981778
|
|
Force two-norm initial, final = 69.5086 0.442343
|
|
Force max component initial, final = 6.3003 0.046303
|
|
Final line search alpha, max atom move = 0.0625 0.00289394
|
|
Iterations, force evaluations = 21 46
|
|
|
|
Pair time (%) = 0.166555 (317.387)
|
|
Neigh time (%) = 0.00271487 (5.17344)
|
|
Comm time (%) = 0.000901461 (1.71782)
|
|
Outpt time (%) = 0.000334978 (0.638332)
|
|
Other time (%) = -0.11803 (-224.916)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
|
|
2010 0.0402204 -2213.2588 -2213.2588 -3396.7723 3396.7723
|
|
2020 0.20962112 -2213.2703 -2213.2703 -3388.3432 3388.3432
|
|
2030 0.54795713 -2213.2971 -2213.2971 -3388.5408 3388.5408
|
|
2040 0.65353303 -2213.3323 -2213.3323 -3377.6178 3377.6178
|
|
2050 0.00027749426 -2213.3349 -2213.3349 -3383.9306 3383.9306
|
|
2060 0.005497323 -2213.3352 -2213.3352 -3383.1332 3383.1332
|
|
2070 0.024055062 -2213.3364 -2213.3364 -3383.5303 3383.5303
|
|
2080 0.00066007129 -2213.3366 -2213.3366 -3382.5348 3382.5348
|
|
2090 0.00035210996 -2213.3372 -2213.3372 -3383.6694 3383.6694
|
|
2100 0.00056169628 -2213.3372 -2213.3372 -3383.2918 3383.2918
|
|
2110 0.00051869862 -2213.3373 -2213.3373 -3383.4892 3383.4892
|
|
2120 9.6887919e-06 -2213.3373 -2213.3373 -3383.4638 3383.4638
|
|
2130 0.00020183448 -2213.3373 -2213.3373 -3383.3809 3383.3809
|
|
2132 0.00043240251 -2213.3374 -2213.3374 -3383.414 3383.414
|
|
Loop time of 0.127276 on 1 procs for 132 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25647359 -2213.33735031 -2213.33735341
|
|
Force two-norm initial, final = 0.728571 0.00943189
|
|
Force max component initial, final = 0.0742721 0.000681707
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 132 132
|
|
|
|
Pair time (%) = 0.116164 (91.2694)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00108004 (0.848577)
|
|
Outpt time (%) = 0.000867367 (0.681484)
|
|
Other time (%) = 0.00916457 (7.20054)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2132 0 -2213.3374 -2213.3374 -3383.417 3383.417
|
|
2133 5.8002403e-08 -2213.3374 -2213.3374 -3383.417 3383.417
|
|
Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735341 -2213.33735341 -2213.33735341
|
|
Force two-norm initial, final = 0.00943189 0.00943189
|
|
Force max component initial, final = 0.000681707 0.000681707
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184894 (89.1072)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.815811)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000209093 (10.077)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2010 2400.2431 -2027.7722 -2027.7722 15360.769 -15360.769
|
|
2020 2416.597 -2028.8316 -2028.8316 14994.246 -14994.246
|
|
2030 2417.5641 -2028.8963 -2028.8963 13885.17 -13885.17
|
|
2040 2381.7343 -2026.5496 -2026.5496 13521.836 -13521.836
|
|
2050 2374.8798 -2026.088 -2026.088 14323.437 -14323.437
|
|
Loop time of 0.118284 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2374.8798 -2026.088 -2026.088 14323.437 -14323.437
|
|
2070 2374.8798 -2213.2902 -2213.2902 12916.783 -12916.783
|
|
Loop time of 0.0418019 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.08804744 -2213.26883404 -2213.29017544
|
|
Force two-norm initial, final = 69.3709 0.457325
|
|
Force max component initial, final = 7.15756 0.0722144
|
|
Final line search alpha, max atom move = 0.0576956 0.00416645
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.1559 (372.95)
|
|
Neigh time (%) = 0.00342107 (8.184)
|
|
Comm time (%) = 0.000842333 (2.01506)
|
|
Outpt time (%) = 0.000334978 (0.801346)
|
|
Other time (%) = -0.118697 (-283.95)
|
|
|
|
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: 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
|
|
2060 0.040185913 -2213.2588 -2213.2588 -3396.7728 3396.7728
|
|
2070 0.20792304 -2213.2703 -2213.2703 -3388.3771 3388.3771
|
|
2080 0.5581865 -2213.2974 -2213.2974 -3388.4279 3388.4279
|
|
2090 0.70070894 -2213.3324 -2213.3324 -3377.5344 3377.5344
|
|
2100 0.00028634356 -2213.335 -2213.335 -3383.9311 3383.9311
|
|
2110 0.0053384847 -2213.3353 -2213.3353 -3383.1184 3383.1184
|
|
2120 0.025776366 -2213.3365 -2213.3365 -3383.4063 3383.4063
|
|
2130 0.00014035609 -2213.3371 -2213.3371 -3383.4382 3383.4382
|
|
2140 0.0013868839 -2213.3372 -2213.3372 -3383.4745 3383.4745
|
|
2150 0.00046597722 -2213.3373 -2213.3373 -3383.4135 3383.4135
|
|
2159 9.0614671e-05 -2213.3373 -2213.3373 -3383.4108 3383.4108
|
|
Loop time of 0.108774 on 1 procs for 109 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25647359 -2213.33731674 -2213.33731774
|
|
Force two-norm initial, final = 0.728571 0.00944359
|
|
Force max component initial, final = 0.0742721 0.000722584
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 109 109
|
|
|
|
Pair time (%) = 0.0990951 (91.1019)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00090003 (0.827432)
|
|
Outpt time (%) = 0.000680208 (0.625341)
|
|
Other time (%) = 0.0080986 (7.44535)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2159 0 -2213.3373 -2213.3373 -3383.4114 3383.4114
|
|
2160 5.8146453e-08 -2213.3373 -2213.3373 -3383.4114 3383.4114
|
|
Loop time of 0.00225782 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33731774 -2213.33731774 -2213.33731774
|
|
Force two-norm initial, final = 0.00944359 0.00944359
|
|
Force max component initial, final = 0.000722584 0.000722584
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00204301 (90.4857)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.718057)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198603 (8.7962)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2060 2400.0608 -2027.7744 -2027.7744 15359.132 -15359.132
|
|
2070 2416.3695 -2028.8412 -2028.8412 14991.319 -14991.319
|
|
2080 2417.2935 -2028.911 -2028.911 13881.951 -13881.951
|
|
2090 2381.4038 -2026.5682 -2026.5682 13518.748 -13518.748
|
|
2100 2374.5485 -2026.1141 -2026.1141 14320.119 -14320.119
|
|
Loop time of 0.121052 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2374.5485 -2026.1141 -2026.1141 14320.119 -14320.119
|
|
2120 2374.5485 -2213.2888 -2213.2888 12916.272 -12916.272
|
|
Loop time of 0.0428419 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.11414338 -2213.26827303 -2213.28880437
|
|
Force two-norm initial, final = 69.3665 0.481723
|
|
Force max component initial, final = 7.15697 0.0941874
|
|
Final line search alpha, max atom move = 0.0508178 0.0047864
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.159572 (372.467)
|
|
Neigh time (%) = 0.00351381 (8.20181)
|
|
Comm time (%) = 0.000887632 (2.07188)
|
|
Outpt time (%) = 0.000361919 (0.844779)
|
|
Other time (%) = -0.121494 (-283.586)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
|
|
2110 0.040169377 -2213.2588 -2213.2588 -3396.773 3396.773
|
|
2120 0.20792901 -2213.2703 -2213.2703 -3388.3831 3388.3831
|
|
2130 0.55764992 -2213.2975 -2213.2975 -3388.3819 3388.3819
|
|
2140 0.70919413 -2213.3324 -2213.3324 -3377.5435 3377.5435
|
|
2150 0.00028111012 -2213.335 -2213.335 -3383.9212 3383.9212
|
|
2160 0.0052447167 -2213.3353 -2213.3353 -3383.1227 3383.1227
|
|
2170 0.026323491 -2213.3365 -2213.3365 -3383.3596 3383.3596
|
|
2180 0.00018182839 -2213.3371 -2213.3371 -3383.3829 3383.3829
|
|
2190 0.0014748023 -2213.3372 -2213.3372 -3383.5115 3383.5115
|
|
2200 0.00049367433 -2213.3373 -2213.3373 -3383.4133 3383.4133
|
|
2208 7.4582553e-05 -2213.3373 -2213.3373 -3383.4109 3383.4109
|
|
Loop time of 0.106914 on 1 procs for 108 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25647359 -2213.33731862 -2213.33731957
|
|
Force two-norm initial, final = 0.728571 0.00986238
|
|
Force max component initial, final = 0.0742721 0.000804563
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 108 108
|
|
|
|
Pair time (%) = 0.0974841 (91.1799)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00090003 (0.841826)
|
|
Outpt time (%) = 0.000727654 (0.680597)
|
|
Other time (%) = 0.00780225 (7.29768)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2208 0 -2213.3373 -2213.3373 -3383.4114 3383.4114
|
|
2209 6.3418029e-08 -2213.3373 -2213.3373 -3383.4114 3383.4114
|
|
Loop time of 0.00212407 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33731957 -2213.33731957 -2213.33731957
|
|
Force two-norm initial, final = 0.00986238 0.00986238
|
|
Force max component initial, final = 0.000804563 0.000804563
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190401 (89.6397)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.763273)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000203848 (9.59704)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
|
|
2010 2409.2352 -2034.6764 -2034.6764 14624.806 -14624.806
|
|
2020 2402.5627 -2034.221 -2034.221 14088.058 -14088.058
|
|
2030 2315.7207 -2028.451 -2028.451 15229.751 -15229.751
|
|
2040 2325.3678 -2028.9845 -2028.9845 13918.476 -13918.476
|
|
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
|
|
Loop time of 0.121296 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
|
|
2070 2250.442 -2213.2721 -2213.2721 12069.702 -12069.702
|
|
Loop time of 0.0520129 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2023.80198714 -2213.25373538 -2213.27206662
|
|
Force two-norm initial, final = 70.2811 0.382241
|
|
Force max component initial, final = 5.8956 0.0342369
|
|
Final line search alpha, max atom move = 0.0625 0.00213981
|
|
Iterations, force evaluations = 20 43
|
|
|
|
Pair time (%) = 0.168869 (324.668)
|
|
Neigh time (%) = 0.00350714 (6.74282)
|
|
Comm time (%) = 0.000915289 (1.75973)
|
|
Outpt time (%) = 0.000330925 (0.636236)
|
|
Other time (%) = -0.12161 (-233.807)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2060 0.015140077 -2213.2807 -2213.2807 -3389.174 3389.174
|
|
2070 0.11182648 -2213.287 -2213.287 -3388.4167 3388.4167
|
|
2080 0.42646189 -2213.309 -2213.309 -3383.4309 3383.4309
|
|
2090 0.21983114 -2213.3345 -2213.3345 -3381.4957 3381.4957
|
|
2100 8.5472427e-05 -2213.3358 -2213.3358 -3382.831 3382.831
|
|
2110 0.0063213538 -2213.3362 -2213.3362 -3383.422 3383.422
|
|
2120 0.01483246 -2213.3369 -2213.3369 -3383.176 3383.176
|
|
2130 0.00016721498 -2213.3371 -2213.3371 -3383.2343 3383.2343
|
|
2140 0.0011428101 -2213.3372 -2213.3372 -3383.6062 3383.6062
|
|
2150 0.00059660355 -2213.3373 -2213.3373 -3383.7276 3383.7276
|
|
2160 0.00028055067 -2213.3373 -2213.3373 -3383.3542 3383.3542
|
|
2168 0.00055182581 -2213.3373 -2213.3373 -3383.3891 3383.3891
|
|
Loop time of 0.11694 on 1 procs for 118 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27981778 -2213.33733697 -2213.33734281
|
|
Force two-norm initial, final = 0.442343 0.00808502
|
|
Force max component initial, final = 0.046303 0.000714869
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 118 118
|
|
|
|
Pair time (%) = 0.106661 (91.2099)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000986814 (0.843864)
|
|
Outpt time (%) = 0.000745058 (0.637128)
|
|
Other time (%) = 0.00854731 (7.30914)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2168 0 -2213.3373 -2213.3373 -3383.3929 3383.3929
|
|
2169 4.2619723e-08 -2213.3373 -2213.3373 -3383.3929 3383.3929
|
|
Loop time of 0.00209403 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734281 -2213.33734281 -2213.33734281
|
|
Force two-norm initial, final = 0.00808502 0.00808502
|
|
Force max component initial, final = 0.000714869 0.000714869
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188971 (90.2425)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.751452)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000188589 (9.00603)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2060 2403.8429 -2027.7324 -2027.7324 15392.529 -15392.529
|
|
2070 2422.0943 -2028.6376 -2028.6376 15059.893 -15059.893
|
|
2080 2424.9659 -2028.5491 -2028.5491 13971.057 -13971.057
|
|
2090 2391.0266 -2026.0577 -2026.0577 13616.145 -13616.145
|
|
2100 2384.9607 -2025.3894 -2025.3894 14429.017 -14429.017
|
|
Loop time of 0.121136 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2384.9607 -2025.3894 -2025.3894 14429.017 -14429.017
|
|
2121 2384.9607 -2213.2998 -2213.2998 12992.24 -12992.24
|
|
Loop time of 0.04548 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.38936108 -2213.28655773 -2213.29978933
|
|
Force two-norm initial, final = 69.4962 0.501882
|
|
Force max component initial, final = 7.17405 0.0831584
|
|
Final line search alpha, max atom move = 0.0900024 0.00748446
|
|
Iterations, force evaluations = 21 37
|
|
|
|
Pair time (%) = 0.162301 (356.863)
|
|
Neigh time (%) = 0.00351214 (7.72239)
|
|
Comm time (%) = 0.000855207 (1.8804)
|
|
Outpt time (%) = 0.000330687 (0.727103)
|
|
Other time (%) = -0.121519 (-267.193)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2110 0.015247071 -2213.2807 -2213.2807 -3389.1734 3389.1734
|
|
2120 0.12217143 -2213.2871 -2213.2871 -3388.3274 3388.3274
|
|
2130 0.4139416 -2213.3091 -2213.3091 -3383.4812 3383.4812
|
|
2140 0.1429635 -2213.3343 -2213.3343 -3381.7382 3381.7382
|
|
2150 0.00013487513 -2213.3353 -2213.3353 -3383.0778 3383.0778
|
|
2160 0.0055796304 -2213.3356 -2213.3356 -3383.4329 3383.4329
|
|
2170 0.020101591 -2213.3367 -2213.3367 -3383.2801 3383.2801
|
|
2180 7.6845271e-05 -2213.3369 -2213.3369 -3383.3498 3383.3498
|
|
2190 0.0013404791 -2213.337 -2213.337 -3383.5307 3383.5307
|
|
2200 7.6970372e-05 -2213.3372 -2213.3372 -3383.4713 3383.4713
|
|
2210 0.00010030954 -2213.3372 -2213.3372 -3383.3773 3383.3773
|
|
2220 0.00074778874 -2213.3373 -2213.3373 -3383.3885 3383.3885
|
|
2224 0.0012777487 -2213.3373 -2213.3373 -3383.378 3383.378
|
|
Loop time of 0.124164 on 1 procs for 124 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27981778 -2213.33730904 -2213.33732305
|
|
Force two-norm initial, final = 0.442343 0.00954409
|
|
Force max component initial, final = 0.046303 0.00079022
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 124 124
|
|
|
|
Pair time (%) = 0.111735 (89.9897)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00102997 (0.829523)
|
|
Outpt time (%) = 0.000808477 (0.651137)
|
|
Other time (%) = 0.0105908 (8.52969)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2224 0 -2213.3373 -2213.3373 -3383.3868 3383.3868
|
|
2225 5.9390637e-08 -2213.3373 -2213.3373 -3383.3868 3383.3868
|
|
Loop time of 0.00209904 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732305 -2213.33732305 -2213.33732305
|
|
Force two-norm initial, final = 0.00954409 0.00954409
|
|
Force max component initial, final = 0.00079022 0.00079022
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188494 (89.8001)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.806452)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197172 (9.39346)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2110 2403.537 -2027.7363 -2027.7363 15389.741 -15389.741
|
|
2120 2421.8017 -2028.6533 -2028.6533 15055.673 -15055.673
|
|
2130 2424.769 -2028.5686 -2028.5686 13968.193 -13968.193
|
|
2140 2391.0061 -2026.073 -2026.073 13616.639 -13616.639
|
|
2150 2385.3126 -2025.3992 -2025.3992 14433.496 -14433.496
|
|
Loop time of 0.121117 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2385.3126 -2025.3992 -2025.3992 14433.496 -14433.496
|
|
2171 2385.3126 -2213.2996 -2213.2996 12998.792 -12998.792
|
|
Loop time of 0.0464489 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.39919702 -2213.29040528 -2213.2995822
|
|
Force two-norm initial, final = 69.4977 0.539456
|
|
Force max component initial, final = 7.17415 0.0621745
|
|
Final line search alpha, max atom move = 0.0625 0.00388591
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.163239 (351.437)
|
|
Neigh time (%) = 0.00348902 (7.51151)
|
|
Comm time (%) = 0.000884533 (1.90431)
|
|
Outpt time (%) = 0.000334978 (0.721175)
|
|
Other time (%) = -0.121499 (-261.574)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2160 0.015293866 -2213.2807 -2213.2807 -3389.1731 3389.1731
|
|
2170 0.12397588 -2213.2872 -2213.2872 -3388.3103 3388.3103
|
|
2180 0.40345462 -2213.3089 -2213.3089 -3383.5229 3383.5229
|
|
2190 0.04210966 -2213.3326 -2213.3326 -3383.5431 3383.5431
|
|
2200 0.014267555 -2213.3334 -2213.3334 -3383.4702 3383.4702
|
|
2210 0.00017537298 -2213.3361 -2213.3361 -3383.4039 3383.4039
|
|
2220 0.00074141988 -2213.3362 -2213.3362 -3383.5631 3383.5631
|
|
2230 0.0065774374 -2213.3366 -2213.3366 -3383.4722 3383.4722
|
|
2240 4.5284455e-06 -2213.337 -2213.337 -3383.4404 3383.4404
|
|
2250 0.00067489139 -2213.337 -2213.337 -3383.4185 3383.4185
|
|
2260 0.0038952186 -2213.3373 -2213.3373 -3383.3619 3383.3619
|
|
2270 7.1072648e-05 -2213.3374 -2213.3374 -3383.379 3383.379
|
|
2273 0.00017620227 -2213.3374 -2213.3374 -3383.3956 3383.3956
|
|
Loop time of 0.122513 on 1 procs for 123 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27981778 -2213.3373686 -2213.33736938
|
|
Force two-norm initial, final = 0.442343 0.00518745
|
|
Force max component initial, final = 0.046303 0.000452166
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 123 123
|
|
|
|
Pair time (%) = 0.111289 (90.8383)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00105667 (0.862498)
|
|
Outpt time (%) = 0.000799656 (0.652712)
|
|
Other time (%) = 0.00936794 (7.6465)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2273 0 -2213.3374 -2213.3374 -3383.3968 3383.3968
|
|
2274 1.754512e-08 -2213.3374 -2213.3374 -3383.3968 3383.3968
|
|
Loop time of 0.00209618 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736938 -2213.33736938 -2213.33736938
|
|
Force two-norm initial, final = 0.00518745 0.00518745
|
|
Force max component initial, final = 0.000452166 0.000452166
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188255 (89.8089)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.750682)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197887 (9.4404)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
|
|
2060 2322.3824 -2028.1449 -2028.1449 11959.605 -11959.605
|
|
2070 2355.1093 -2029.7148 -2029.7148 13402.637 -13402.637
|
|
2080 2352.859 -2028.8575 -2028.8575 15126.587 -15126.587
|
|
2090 2335.2325 -2026.8255 -2026.8255 16333.123 -16333.123
|
|
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
|
|
Loop time of 0.121003 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
|
|
2122 2385.5796 -2213.292 -2213.292 12997.144 -12997.144
|
|
Loop time of 0.0578039 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.09912566 -2213.27505207 -2213.29197485
|
|
Force two-norm initial, final = 69.3124 0.371787
|
|
Force max component initial, final = 5.40145 0.0378453
|
|
Final line search alpha, max atom move = 0.0625 0.00236533
|
|
Iterations, force evaluations = 22 50
|
|
|
|
Pair time (%) = 0.175043 (302.822)
|
|
Neigh time (%) = 0.00276613 (4.78538)
|
|
Comm time (%) = 0.000932217 (1.61272)
|
|
Outpt time (%) = 0.000331879 (0.574146)
|
|
Other time (%) = -0.121269 (-209.794)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2110 0.011583264 -2213.2727 -2213.2727 -3386.5621 3386.5621
|
|
2120 0.10972545 -2213.2788 -2213.2788 -3386.8424 3386.8424
|
|
2130 0.53574361 -2213.3065 -2213.3065 -3380.623 3380.623
|
|
2140 0.035088748 -2213.3327 -2213.3327 -3381.7998 3381.7998
|
|
2150 0.015265484 -2213.3352 -2213.3352 -3384.2044 3384.2044
|
|
2160 0.0030407847 -2213.3365 -2213.3365 -3384.4061 3384.4061
|
|
2170 0.00073892874 -2213.3366 -2213.3366 -3384.0983 3384.0983
|
|
2180 0.006518568 -2213.337 -2213.337 -3383.7702 3383.7702
|
|
2190 0.00030577167 -2213.3373 -2213.3373 -3383.167 3383.167
|
|
2200 0.00017752375 -2213.3374 -2213.3374 -3383.2041 3383.2041
|
|
2210 2.0283671e-05 -2213.3374 -2213.3374 -3383.2659 3383.2659
|
|
2212 3.9638448e-05 -2213.3374 -2213.3374 -3383.271 3383.271
|
|
Loop time of 0.111091 on 1 procs for 112 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27206662 -2213.33737374 -2213.33737425
|
|
Force two-norm initial, final = 0.382241 0.00623353
|
|
Force max component initial, final = 0.0342369 0.00059889
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 112 112
|
|
|
|
Pair time (%) = 0.101579 (91.4377)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000977755 (0.880139)
|
|
Outpt time (%) = 0.000729322 (0.65651)
|
|
Other time (%) = 0.00780487 (7.02566)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2212 0 -2213.3374 -2213.3374 -3383.2713 3383.2713
|
|
2213 2.5334742e-08 -2213.3374 -2213.3374 -3383.2713 3383.2713
|
|
Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737425 -2213.33737425 -2213.33737425
|
|
Force two-norm initial, final = 0.00623353 0.00623353
|
|
Force max component initial, final = 0.00059889 0.00059889
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00189996 (89.7006)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.754165)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000202179 (9.54525)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2110 2415.725 -2027.6055 -2027.6055 15496.569 -15496.569
|
|
2120 2441.7261 -2027.9894 -2027.9894 15288.321 -15288.321
|
|
2130 2452.9587 -2027.3177 -2027.3177 14291.578 -14291.578
|
|
2140 2427.8401 -2024.2163 -2024.2163 13996.297 -13996.297
|
|
2150 2426.9839 -2022.6895 -2022.6895 14879.153 -14879.153
|
|
Loop time of 0.12111 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2426.9839 -2022.6895 -2022.6895 14879.153 -14879.153
|
|
2174 2426.9839 -2213.2897 -2213.2897 13280.606 -13280.606
|
|
Loop time of 0.0577791 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.68951814 -2213.27958023 -2213.28972983
|
|
Force two-norm initial, final = 69.9986 0.295984
|
|
Force max component initial, final = 7.23922 0.0346466
|
|
Final line search alpha, max atom move = 0.0468344 0.00162265
|
|
Iterations, force evaluations = 24 50
|
|
|
|
Pair time (%) = 0.174398 (301.837)
|
|
Neigh time (%) = 0.00346684 (6.00017)
|
|
Comm time (%) = 0.000970602 (1.67985)
|
|
Outpt time (%) = 0.000331163 (0.573155)
|
|
Other time (%) = -0.121388 (-210.09)
|
|
|
|
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: 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2160 0.011562946 -2213.2727 -2213.2727 -3386.5621 3386.5621
|
|
2170 0.10853752 -2213.2788 -2213.2788 -3386.8489 3386.8489
|
|
2180 0.52768774 -2213.3064 -2213.3064 -3380.6856 3380.6856
|
|
2190 0.037722673 -2213.3327 -2213.3327 -3382.6549 3382.6549
|
|
2200 0.016281596 -2213.3352 -2213.3352 -3384.4761 3384.4761
|
|
2210 0.005536346 -2213.3365 -2213.3365 -3384.1214 3384.1214
|
|
2220 0.0015570695 -2213.3367 -2213.3367 -3384.0577 3384.0577
|
|
2230 0.006315873 -2213.337 -2213.337 -3383.7655 3383.7655
|
|
2240 0.00094810011 -2213.3373 -2213.3373 -3383.4952 3383.4952
|
|
2250 0.00016556987 -2213.3373 -2213.3373 -3383.4839 3383.4839
|
|
2255 0.00041621262 -2213.3374 -2213.3374 -3383.4546 3383.4546
|
|
Loop time of 0.104315 on 1 procs for 105 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27206662 -2213.33734676 -2213.3373515
|
|
Force two-norm initial, final = 0.382241 0.00890738
|
|
Force max component initial, final = 0.0342369 0.000704368
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 105 105
|
|
|
|
Pair time (%) = 0.0951617 (91.2253)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000908136 (0.870571)
|
|
Outpt time (%) = 0.000668049 (0.640415)
|
|
Other time (%) = 0.00757718 (7.26375)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2255 0 -2213.3374 -2213.3374 -3383.4574 3383.4574
|
|
2256 5.1730801e-08 -2213.3374 -2213.3374 -3383.4574 3383.4574
|
|
Loop time of 0.00212884 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373515 -2213.3373515 -2213.3373515
|
|
Force two-norm initial, final = 0.00890738 0.00890738
|
|
Force max component initial, final = 0.000704368 0.000704368
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001899 (89.2037)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.739165)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.0002141 (10.0571)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2160 2419.1811 -2027.5633 -2027.5633 15527.748 -15527.748
|
|
2170 2445.4404 -2027.8103 -2027.8103 15339.259 -15339.259
|
|
2180 2455.8862 -2027.0763 -2027.0763 14332.049 -14332.049
|
|
2190 2429.0256 -2024.0014 -2024.0014 14002.211 -14002.211
|
|
2200 2424.4775 -2022.5147 -2022.5147 14844.243 -14844.243
|
|
Loop time of 0.121801 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2424.4775 -2022.5147 -2022.5147 14844.243 -14844.243
|
|
2222 2424.4775 -2213.2777 -2213.2777 13268.4 -13268.4
|
|
Loop time of 0.0497611 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.51465754 -2213.26084617 -2213.27772941
|
|
Force two-norm initial, final = 69.9953 0.513609
|
|
Force max component initial, final = 7.23974 0.122737
|
|
Final line search alpha, max atom move = 0.113866 0.0139755
|
|
Iterations, force evaluations = 22 40
|
|
|
|
Pair time (%) = 0.167198 (336.001)
|
|
Neigh time (%) = 0.0034039 (6.84049)
|
|
Comm time (%) = 0.000972748 (1.95484)
|
|
Outpt time (%) = 0.000339985 (0.683235)
|
|
Other time (%) = -0.122153 (-245.48)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2210 0.011655383 -2213.2728 -2213.2728 -3386.5619 3386.5619
|
|
2220 0.11805841 -2213.2789 -2213.2789 -3386.7922 3386.7922
|
|
2230 0.51367831 -2213.3065 -2213.3065 -3380.7528 3380.7528
|
|
2240 0.038685978 -2213.3342 -2213.3342 -3384.0575 3384.0575
|
|
2250 0.0001147359 -2213.3348 -2213.3348 -3384.5274 3384.5274
|
|
2260 0.0054902412 -2213.3351 -2213.3351 -3384.5467 3384.5467
|
|
2270 0.027896465 -2213.3367 -2213.3367 -3383.4563 3383.4563
|
|
2280 4.5137733e-05 -2213.3372 -2213.3372 -3383.128 3383.128
|
|
2290 0.0012991943 -2213.3372 -2213.3372 -3383.1439 3383.1439
|
|
2300 0.0001003619 -2213.3373 -2213.3373 -3383.3526 3383.3526
|
|
Loop time of 0.103721 on 1 procs for 100 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27206662 -2213.33733501 -2213.33733666
|
|
Force two-norm initial, final = 0.382241 0.00876523
|
|
Force max component initial, final = 0.0342369 0.000713194
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 100 100
|
|
|
|
Pair time (%) = 0.0942283 (90.8479)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000894308 (0.862226)
|
|
Outpt time (%) = 0.000612259 (0.590295)
|
|
Other time (%) = 0.00798607 (7.69957)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.3373 -2213.3373 -3383.3533 3383.3533
|
|
2301 5.0092846e-08 -2213.3373 -2213.3373 -3383.3533 3383.3533
|
|
Loop time of 0.00215197 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733666 -2213.33733666 -2213.33733666
|
|
Force two-norm initial, final = 0.00876523 0.00876523
|
|
Force max component initial, final = 0.000713194 0.000713194
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193501 (89.918)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.786616)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000200033 (9.29537)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
|
|
2110 2415.543 -2029.9876 -2029.9876 15159.682 -15159.682
|
|
2120 2421.7824 -2029.4071 -2029.4071 16222.761 -16222.761
|
|
2130 2481.4588 -2032.4802 -2032.4802 16828.036 -16828.036
|
|
2140 2431.5469 -2028.4818 -2028.4818 15648.744 -15648.744
|
|
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
|
|
Loop time of 0.123484 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
|
|
2169 2414.5106 -2213.2067 -2213.2067 13190.116 -13190.116
|
|
Loop time of 0.043036 on 1 procs for 19 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.79256042 -2213.18635193 -2213.20674524
|
|
Force two-norm initial, final = 72.2024 0.789627
|
|
Force max component initial, final = 7.44818 0.123951
|
|
Final line search alpha, max atom move = 0.0503307 0.00623852
|
|
Iterations, force evaluations = 19 34
|
|
|
|
Pair time (%) = 0.162081 (376.617)
|
|
Neigh time (%) = 0.00356078 (8.27396)
|
|
Comm time (%) = 0.000858784 (1.9955)
|
|
Outpt time (%) = 0.00041604 (0.966727)
|
|
Other time (%) = -0.123881 (-287.854)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.292 -2213.292 -3387.1766 3387.1766
|
|
2160 0.010836194 -2213.2926 -2213.2926 -3387.1108 3387.1108
|
|
2170 0.098404277 -2213.2978 -2213.2978 -3386.4557 3386.4557
|
|
2180 0.36902626 -2213.3185 -2213.3185 -3383.2101 3383.2101
|
|
2190 0.030206506 -2213.3329 -2213.3329 -3384.0355 3384.0355
|
|
2200 0.034791883 -2213.3356 -2213.3356 -3383.2224 3383.2224
|
|
2210 0.0085595303 -2213.336 -2213.336 -3383.3474 3383.3474
|
|
2220 0.0011044354 -2213.3372 -2213.3372 -3383.3424 3383.3424
|
|
2230 0.0018088673 -2213.3373 -2213.3373 -3383.3771 3383.3771
|
|
2240 0.0040597407 -2213.3373 -2213.3373 -3383.4311 3383.4311
|
|
2250 0.00067542105 -2213.3374 -2213.3374 -3383.3886 3383.3886
|
|
2260 0.00031498596 -2213.3373 -2213.3373 -3383.3196 3383.3196
|
|
2270 3.4904015e-06 -2213.3374 -2213.3374 -3383.4023 3383.4023
|
|
2280 2.6259984e-05 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2286 8.7374955e-05 -2213.3374 -2213.3374 -3383.3894 3383.3894
|
|
Loop time of 0.134729 on 1 procs for 136 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29197485 -2213.33738588 -2213.33738608
|
|
Force two-norm initial, final = 0.371787 0.00597026
|
|
Force max component initial, final = 0.0378453 0.000406798
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 136 136
|
|
|
|
Pair time (%) = 0.123119 (91.3827)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00117874 (0.874899)
|
|
Outpt time (%) = 0.000895023 (0.664314)
|
|
Other time (%) = 0.00953627 (7.07811)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2286 0 -2213.3374 -2213.3374 -3383.39 3383.39
|
|
2290 3.6938939e-07 -2213.3374 -2213.3374 -3383.3901 3383.3901
|
|
2300 5.6713369e-06 -2213.3374 -2213.3374 -3383.3923 3383.3923
|
|
2310 6.8422876e-06 -2213.3374 -2213.3374 -3383.3971 3383.3971
|
|
2320 3.219212e-05 -2213.3374 -2213.3374 -3383.4023 3383.4023
|
|
2330 3.5007816e-06 -2213.3374 -2213.3374 -3383.3976 3383.3976
|
|
2340 7.9267953e-06 -2213.3374 -2213.3374 -3383.3956 3383.3956
|
|
2350 1.3003811e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2360 1.5040359e-07 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2370 9.0041754e-07 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2380 2.8881074e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
2390 1.1322026e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2400 4.2966005e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2410 6.0139891e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2420 7.295631e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2430 3.4401205e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2440 5.2148851e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2450 5.9441707e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2460 1.481821e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2470 2.1716211e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2480 2.4906431e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2486 4.6669137e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.197879 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738608 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00597026 6.66485e-07
|
|
Force max component initial, final = 0.000406798 5.96581e-08
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.180011 (90.9703)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00168991 (0.854013)
|
|
Outpt time (%) = 0.00144911 (0.732321)
|
|
Other time (%) = 0.0147288 (7.44333)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2160 2406.0887 -2027.7051 -2027.7051 15412.767 -15412.767
|
|
2170 2424.7323 -2028.5202 -2028.5202 15094.69 -15094.69
|
|
2180 2427.7141 -2028.3777 -2028.3777 14005.213 -14005.213
|
|
2190 2393.665 -2025.8654 -2025.8654 13639.53 -13639.53
|
|
2200 2386.5617 -2025.1573 -2025.1573 14442.222 -14442.222
|
|
Loop time of 0.123021 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2386.5617 -2025.1573 -2025.1573 14442.222 -14442.222
|
|
2221 2386.5617 -2213.2835 -2213.2835 13006.523 -13006.523
|
|
Loop time of 0.0472119 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.15730497 -2213.27129859 -2213.28349376
|
|
Force two-norm initial, final = 69.5257 0.473869
|
|
Force max component initial, final = 7.1783 0.0556199
|
|
Final line search alpha, max atom move = 0.0591765 0.00329139
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.343821 (728.251)
|
|
Neigh time (%) = 0.0036149 (7.65676)
|
|
Comm time (%) = 0.00253844 (5.3767)
|
|
Outpt time (%) = 0.00178099 (3.77233)
|
|
Other time (%) = -0.304543 (-645.056)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.292 -2213.292 -3387.1766 3387.1766
|
|
2210 0.010879475 -2213.2926 -2213.2926 -3387.1105 3387.1105
|
|
2220 0.097113436 -2213.2978 -2213.2978 -3386.464 3386.464
|
|
2230 0.3817448 -2213.3182 -2213.3182 -3383.0929 3383.0929
|
|
2240 0.069197018 -2213.3319 -2213.3319 -3383.152 3383.152
|
|
2250 0.025438498 -2213.3333 -2213.3333 -3383.7414 3383.7414
|
|
2260 0.0011392635 -2213.3359 -2213.3359 -3383.6601 3383.6601
|
|
2270 0.002521179 -2213.3365 -2213.3365 -3383.3726 3383.3726
|
|
2280 0.00051749398 -2213.3366 -2213.3366 -3383.4865 3383.4865
|
|
2290 0.0038291508 -2213.3368 -2213.3368 -3383.3964 3383.3964
|
|
2300 0.010124188 -2213.3372 -2213.3372 -3383.4841 3383.4841
|
|
2310 0.00068036126 -2213.3373 -2213.3373 -3383.399 3383.399
|
|
2320 0.00010940539 -2213.3373 -2213.3373 -3383.4137 3383.4137
|
|
2329 0.00062309537 -2213.3373 -2213.3373 -3383.4042 3383.4042
|
|
Loop time of 0.130169 on 1 procs for 129 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29197485 -2213.33733463 -2213.3373404
|
|
Force two-norm initial, final = 0.371787 0.00930048
|
|
Force max component initial, final = 0.0378453 0.000810891
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 129 129
|
|
|
|
Pair time (%) = 0.118647 (91.1486)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00116539 (0.895289)
|
|
Outpt time (%) = 0.000824213 (0.633186)
|
|
Other time (%) = 0.00953221 (7.32294)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2329 0 -2213.3373 -2213.3373 -3383.4085 3383.4085
|
|
2330 5.6397524e-08 -2213.3373 -2213.3373 -3383.4085 3383.4085
|
|
Loop time of 0.00228405 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373404 -2213.3373404 -2213.3373404
|
|
Force two-norm initial, final = 0.00930048 0.00930048
|
|
Force max component initial, final = 0.000810891 0.000810891
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.002069 (90.5846)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.751566)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197887 (8.66388)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2210 2402.6055 -2027.7451 -2027.7451 15381.779 -15381.779
|
|
2220 2419.8995 -2028.7057 -2028.7057 15034.948 -15034.948
|
|
2230 2421.7035 -2028.6858 -2028.6858 13934.06 -13934.06
|
|
2240 2386.614 -2026.2708 -2026.2708 13570.06 -13570.06
|
|
2250 2379.6904 -2025.7081 -2025.7081 14372.392 -14372.392
|
|
Loop time of 0.125917 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2379.6904 -2025.7081 -2025.7081 14372.392 -14372.392
|
|
2270 2379.6904 -2213.2812 -2213.2812 12953.163 -12953.163
|
|
Loop time of 0.0444338 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.7080662 -2213.26179615 -2213.28115227
|
|
Force two-norm initial, final = 69.4345 0.813465
|
|
Force max component initial, final = 7.16608 0.104009
|
|
Final line search alpha, max atom move = 0.0337867 0.00351413
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.166016 (373.624)
|
|
Neigh time (%) = 0.00362468 (8.15747)
|
|
Comm time (%) = 0.000859737 (1.93487)
|
|
Outpt time (%) = 0.000396967 (0.893389)
|
|
Other time (%) = -0.126463 (-284.61)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.292 -2213.292 -3387.1766 3387.1766
|
|
2260 0.010955439 -2213.2926 -2213.2926 -3387.11 3387.11
|
|
2270 0.11142998 -2213.298 -2213.298 -3386.3616 3386.3616
|
|
2280 0.34731154 -2213.3182 -2213.3182 -3383.3889 3383.3889
|
|
2290 0.03793173 -2213.3311 -2213.3311 -3383.4291 3383.4291
|
|
2300 0.025029417 -2213.3327 -2213.3327 -3383.8137 3383.8137
|
|
2310 0.010236532 -2213.3333 -2213.3333 -3383.7184 3383.7184
|
|
2320 0.038459465 -2213.3357 -2213.3357 -3383.4148 3383.4148
|
|
2330 0.00017079132 -2213.3364 -2213.3364 -3383.573 3383.573
|
|
2340 0.0030284681 -2213.3366 -2213.3366 -3383.3478 3383.3478
|
|
2350 0.00037179821 -2213.337 -2213.337 -3383.2064 3383.2064
|
|
2360 0.00017806658 -2213.3371 -2213.3371 -3383.4186 3383.4186
|
|
2370 0.001872282 -2213.3372 -2213.3372 -3383.4054 3383.4054
|
|
2380 0.00041358731 -2213.3374 -2213.3374 -3383.3586 3383.3586
|
|
2381 0.00074758427 -2213.3374 -2213.3374 -3383.3838 3383.3838
|
|
Loop time of 0.133262 on 1 procs for 131 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29197485 -2213.33737655 -2213.33738693
|
|
Force two-norm initial, final = 0.371787 0.00406708
|
|
Force max component initial, final = 0.0378453 0.000379006
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 131 131
|
|
|
|
Pair time (%) = 0.121837 (91.427)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00108647 (0.815292)
|
|
Outpt time (%) = 0.000936031 (0.7024)
|
|
Other time (%) = 0.00940204 (7.05531)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2381 0 -2213.3374 -2213.3374 -3383.389 3383.389
|
|
2382 1.0784878e-08 -2213.3374 -2213.3374 -3383.389 3383.389
|
|
Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738693 -2213.33738693 -2213.33738693
|
|
Force two-norm initial, final = 0.00406708 0.00406708
|
|
Force max component initial, final = 0.000379006 0.000379006
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185323 (89.2218)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.826446)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000206709 (9.95179)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
|
|
2160 2469.9548 -2030.3666 -2030.3666 15720.021 -15720.021
|
|
2170 2453.1471 -2029.2491 -2029.2491 16693.736 -16693.736
|
|
2180 2410.8238 -2026.5217 -2026.5217 15741.647 -15741.647
|
|
2190 2405.4164 -2026.2365 -2026.2365 15347.817 -15347.817
|
|
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
|
|
Loop time of 0.120419 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
|
|
2220 2426.2043 -2213.2824 -2213.2824 13273.512 -13273.512
|
|
Loop time of 0.051332 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.69361624 -2213.27182932 -2213.28238468
|
|
Force two-norm initial, final = 68.8758 0.434228
|
|
Force max component initial, final = 6.14527 0.0418506
|
|
Final line search alpha, max atom move = 0.0625 0.00261567
|
|
Iterations, force evaluations = 20 43
|
|
|
|
Pair time (%) = 0.167222 (325.765)
|
|
Neigh time (%) = 0.00349116 (6.80114)
|
|
Comm time (%) = 0.000931978 (1.81559)
|
|
Outpt time (%) = 0.000333786 (0.650249)
|
|
Other time (%) = -0.120647 (-235.032)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2210 0.048644643 -2213.2096 -2213.2096 -3392.7758 3392.7758
|
|
2220 0.37276395 -2213.2296 -2213.2296 -3391.5999 3391.5999
|
|
2230 0.93003188 -2213.2761 -2213.2761 -3383.6992 3383.6992
|
|
2240 0.13371572 -2213.3312 -2213.3312 -3383.2698 3383.2698
|
|
2250 0.021410217 -2213.3343 -2213.3343 -3383.6133 3383.6133
|
|
2260 0.06883742 -2213.3356 -2213.3356 -3382.6582 3382.6582
|
|
2270 0.0014667494 -2213.3366 -2213.3366 -3383.3554 3383.3554
|
|
2280 0.0049346998 -2213.3369 -2213.3369 -3383.3742 3383.3742
|
|
2290 0.0020296783 -2213.3371 -2213.3371 -3383.2983 3383.2983
|
|
2300 0.0003829606 -2213.3371 -2213.3371 -3383.0991 3383.0991
|
|
2310 0.00058679445 -2213.3373 -2213.3373 -3383.4315 3383.4315
|
|
2320 7.1299004e-05 -2213.3373 -2213.3373 -3383.3845 3383.3845
|
|
2330 0.00034633574 -2213.3373 -2213.3373 -3383.4 3383.4
|
|
2340 3.8899128e-05 -2213.3374 -2213.3374 -3383.3583 3383.3583
|
|
2342 0.0002899195 -2213.3374 -2213.3374 -3383.3844 3383.3844
|
|
Loop time of 0.140144 on 1 procs for 142 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.20674524 -2213.33737668 -2213.33738143
|
|
Force two-norm initial, final = 0.789627 0.0056297
|
|
Force max component initial, final = 0.123951 0.000459372
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 142 142
|
|
|
|
Pair time (%) = 0.127748 (91.1551)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00118232 (0.843644)
|
|
Outpt time (%) = 0.00102592 (0.732043)
|
|
Other time (%) = 0.0101874 (7.26922)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2342 0 -2213.3374 -2213.3374 -3383.3864 3383.3864
|
|
2350 1.3739522e-06 -2213.3374 -2213.3374 -3383.3871 3383.3871
|
|
2360 9.6203629e-06 -2213.3374 -2213.3374 -3383.3941 3383.3941
|
|
2370 3.5882424e-05 -2213.3374 -2213.3374 -3383.392 3383.392
|
|
2380 1.1463922e-05 -2213.3374 -2213.3374 -3383.3906 3383.3906
|
|
2390 2.2255157e-06 -2213.3374 -2213.3374 -3383.3944 3383.3944
|
|
2400 1.2977035e-05 -2213.3374 -2213.3374 -3383.3953 3383.3953
|
|
2410 9.097819e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2420 1.290729e-06 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2430 3.3305309e-06 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
2440 4.3208754e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2450 5.3304906e-09 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2460 4.1097484e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2470 2.5525149e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2480 5.167199e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2490 1.4412631e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2500 4.4103503e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2510 2.2862558e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2520 7.2370227e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2530 1.3473554e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2540 2.3054285e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2542 3.2819026e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.196108 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738143 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.0056297 7.18982e-07
|
|
Force max component initial, final = 0.000459372 7.22021e-08
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.177694 (90.6103)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00169182 (0.862698)
|
|
Outpt time (%) = 0.00152159 (0.775893)
|
|
Other time (%) = 0.0152006 (7.75115)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2210 2398.5459 -2027.7917 -2027.7917 15345.681 -15345.681
|
|
2220 2414.2047 -2028.9222 -2028.9222 14964.857 -14964.857
|
|
2230 2414.5078 -2029.0488 -2029.0488 13849.296 -13849.296
|
|
2240 2378.0122 -2026.7552 -2026.7552 13485.014 -13485.014
|
|
2250 2371.0505 -2026.3744 -2026.3744 14284.098 -14284.098
|
|
Loop time of 0.12044 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2371.0505 -2026.3744 -2026.3744 14284.098 -14284.098
|
|
2270 2371.0505 -2213.2704 -2213.2704 12889.926 -12889.926
|
|
Loop time of 0.041625 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.37440945 -2213.25531616 -2213.27039946
|
|
Force two-norm initial, final = 69.3215 0.663706
|
|
Force max component initial, final = 7.15098 0.0613997
|
|
Final line search alpha, max atom move = 0.125 0.00767497
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.333723 (801.736)
|
|
Neigh time (%) = 0.00341201 (8.19701)
|
|
Comm time (%) = 0.00250483 (6.0176)
|
|
Outpt time (%) = 0.0018537 (4.45334)
|
|
Other time (%) = -0.299868 (-720.404)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2260 0.049017188 -2213.2096 -2213.2096 -3392.7737 3392.7737
|
|
2270 0.39999081 -2213.2301 -2213.2301 -3391.4206 3391.4206
|
|
2280 0.86974344 -2213.2751 -2213.2751 -3384.2465 3384.2465
|
|
2290 0.1391983 -2213.3259 -2213.3259 -3382.7361 3382.7361
|
|
2300 0.043358886 -2213.3284 -2213.3284 -3383.8127 3383.8127
|
|
2310 0.0005059586 -2213.3337 -2213.3337 -3383.6235 3383.6235
|
|
2320 0.0016936424 -2213.3344 -2213.3344 -3383.6333 3383.6333
|
|
2330 0.00077466682 -2213.3346 -2213.3346 -3383.6817 3383.6817
|
|
2340 0.0090651547 -2213.3351 -2213.3351 -3383.5761 3383.5761
|
|
2350 0.029089102 -2213.3371 -2213.3371 -3383.2223 3383.2223
|
|
2360 0.00021866247 -2213.3371 -2213.3371 -3383.4057 3383.4057
|
|
2370 0.0001324422 -2213.3372 -2213.3372 -3383.4087 3383.4087
|
|
2380 0.0012082512 -2213.3372 -2213.3372 -3383.4014 3383.4014
|
|
2390 8.517231e-06 -2213.3374 -2213.3374 -3383.4025 3383.4025
|
|
2398 1.9311479e-05 -2213.3374 -2213.3374 -3383.3992 3383.3992
|
|
Loop time of 0.14304 on 1 procs for 148 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.20674524 -2213.33736961 -2213.33736991
|
|
Force two-norm initial, final = 0.789627 0.00503614
|
|
Force max component initial, final = 0.123951 0.00035741
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 148 148
|
|
|
|
Pair time (%) = 0.130208 (91.0295)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00122333 (0.855234)
|
|
Outpt time (%) = 0.000930071 (0.650218)
|
|
Other time (%) = 0.0106781 (7.46508)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2398 0 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
2399 1.6536506e-08 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
Loop time of 0.00208616 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736991 -2213.33736991 -2213.33736991
|
|
Force two-norm initial, final = 0.00503614 0.00503614
|
|
Force max component initial, final = 0.00035741 0.00035741
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185204 (88.7771)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.868571)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000216007 (10.3543)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2260 2399.0137 -2027.7863 -2027.7863 15349.845 -15349.845
|
|
2270 2414.8514 -2028.8973 -2028.8973 14972.859 -14972.859
|
|
2280 2415.3075 -2029.0075 -2029.0075 13858.776 -13858.776
|
|
2290 2378.9342 -2026.7012 -2026.7012 13494.097 -13494.097
|
|
2300 2371.9253 -2026.302 -2026.302 14292.923 -14292.923
|
|
Loop time of 0.118322 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2371.9253 -2026.302 -2026.302 14292.923 -14292.923
|
|
2320 2371.9253 -2213.2888 -2213.2888 12895.527 -12895.527
|
|
Loop time of 0.0417991 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.3019734 -2213.26979966 -2213.28884779
|
|
Force two-norm initial, final = 69.3333 0.438112
|
|
Force max component initial, final = 7.15258 0.0498683
|
|
Final line search alpha, max atom move = 0.0625 0.00311677
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.155915 (373.01)
|
|
Neigh time (%) = 0.003438 (8.22505)
|
|
Comm time (%) = 0.000838995 (2.00721)
|
|
Outpt time (%) = 0.000331163 (0.792275)
|
|
Other time (%) = -0.118724 (-284.034)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2310 0.048669675 -2213.2096 -2213.2096 -3392.7757 3392.7757
|
|
2320 0.37244367 -2213.2297 -2213.2297 -3391.6023 3391.6023
|
|
2330 0.95394272 -2213.2764 -2213.2764 -3383.5 3383.5
|
|
2340 0.14461033 -2213.3312 -2213.3312 -3383.1764 3383.1764
|
|
2350 0.016137761 -2213.3344 -2213.3344 -3383.5283 3383.5283
|
|
2360 0.00061158727 -2213.336 -2213.336 -3383.8458 3383.8458
|
|
2370 0.00081424067 -2213.3365 -2213.3365 -3383.4831 3383.4831
|
|
2380 0.0051401894 -2213.3368 -2213.3368 -3383.3349 3383.3349
|
|
2390 1.7207137e-05 -2213.3368 -2213.3368 -3383.4895 3383.4895
|
|
2400 0.00092772955 -2213.3369 -2213.3369 -3383.4271 3383.4271
|
|
2410 0.0047900586 -2213.3372 -2213.3372 -3383.3565 3383.3565
|
|
2420 4.5395189e-05 -2213.3372 -2213.3372 -3383.4149 3383.4149
|
|
2430 0.00071426601 -2213.3372 -2213.3372 -3383.4049 3383.4049
|
|
2438 0.0022612005 -2213.3374 -2213.3374 -3383.3776 3383.3776
|
|
Loop time of 0.133554 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.20674524 -2213.33733826 -2213.33735604
|
|
Force two-norm initial, final = 0.789627 0.00625243
|
|
Force max component initial, final = 0.123951 0.000356101
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.121485 (90.9636)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00113869 (0.852604)
|
|
Outpt time (%) = 0.000869274 (0.650878)
|
|
Other time (%) = 0.0100605 (7.53295)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2438 0 -2213.3374 -2213.3374 -3383.3931 3383.3931
|
|
2439 2.548863e-08 -2213.3374 -2213.3374 -3383.3931 3383.3931
|
|
Loop time of 0.00205517 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735604 -2213.33735604 -2213.33735604
|
|
Force two-norm initial, final = 0.00625243 0.00625243
|
|
Force max component initial, final = 0.000356101 0.000356101
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184989 (90.0116)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.765661)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000189543 (9.22274)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
|
|
2210 2383.5106 -2024.913 -2024.913 16138.946 -16138.946
|
|
2220 2487.6559 -2031.8428 -2031.8428 15557.978 -15557.978
|
|
2230 2524.6053 -2034.4462 -2034.4462 14923.436 -14923.436
|
|
2240 2392.1903 -2026.0177 -2026.0177 15400.062 -15400.062
|
|
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
|
|
Loop time of 0.119448 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
|
|
2270 2403.5718 -2213.2943 -2213.2943 13116.974 -13116.974
|
|
Loop time of 0.0468979 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.11419788 -2213.27235999 -2213.29433425
|
|
Force two-norm initial, final = 71.0239 0.558878
|
|
Force max component initial, final = 6.91608 0.0743324
|
|
Final line search alpha, max atom move = 0.125 0.00929155
|
|
Iterations, force evaluations = 20 40
|
|
|
|
Pair time (%) = 0.162087 (345.617)
|
|
Neigh time (%) = 0.00340199 (7.25405)
|
|
Comm time (%) = 0.00088644 (1.89015)
|
|
Outpt time (%) = 0.000330925 (0.705629)
|
|
Other time (%) = -0.119808 (-255.467)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2260 0.014867599 -2213.2833 -2213.2833 -3389.7432 3389.7432
|
|
2270 0.12976822 -2213.2901 -2213.2901 -3388.7595 3388.7595
|
|
2280 0.40900407 -2213.3118 -2213.3118 -3383.0803 3383.0803
|
|
2290 0.026964575 -2213.3332 -2213.3332 -3383.2557 3383.2557
|
|
2300 0.013717296 -2213.334 -2213.334 -3383.1705 3383.1705
|
|
2310 0.00014924803 -2213.3362 -2213.3362 -3383.2863 3383.2863
|
|
2320 0.00062445162 -2213.3364 -2213.3364 -3383.4694 3383.4694
|
|
2330 0.0056340047 -2213.3367 -2213.3367 -3383.4448 3383.4448
|
|
2340 0.0016338182 -2213.3368 -2213.3368 -3383.4029 3383.4029
|
|
2350 0.0004558042 -2213.337 -2213.337 -3383.4286 3383.4286
|
|
2360 3.6866828e-05 -2213.3371 -2213.3371 -3383.4422 3383.4422
|
|
2370 6.0224808e-05 -2213.3371 -2213.3371 -3383.4141 3383.4141
|
|
2380 0.00081673832 -2213.3372 -2213.3372 -3383.4114 3383.4114
|
|
2389 0.0028002814 -2213.3373 -2213.3373 -3383.3831 3383.3831
|
|
Loop time of 0.133792 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28238468 -2213.33732671 -2213.33734868
|
|
Force two-norm initial, final = 0.434228 0.00706815
|
|
Force max component initial, final = 0.0418506 0.000456248
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.122287 (91.4009)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0011425 (0.853939)
|
|
Outpt time (%) = 0.000862122 (0.644375)
|
|
Other time (%) = 0.00950027 (7.10078)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2389 0 -2213.3373 -2213.3373 -3383.4024 3383.4024
|
|
2390 3.2573179e-08 -2213.3373 -2213.3373 -3383.4024 3383.4024
|
|
Loop time of 0.00219393 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734868 -2213.33734868 -2213.33734868
|
|
Force two-norm initial, final = 0.00706815 0.00706815
|
|
Force max component initial, final = 0.000456248 0.000456248
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00198984 (90.6977)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.771571)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000187159 (8.53075)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2260 2395.2438 -2027.8271 -2027.8271 15316.743 -15316.743
|
|
2270 2408.7194 -2029.1022 -2029.1022 14901.23 -14901.23
|
|
2280 2406.4286 -2029.3936 -2029.3936 13757.834 -13757.834
|
|
2290 2366.7507 -2027.2871 -2027.2871 13369.624 -13369.624
|
|
2300 2356.8968 -2027.1899 -2027.1899 14133.971 -14133.971
|
|
Loop time of 0.118269 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2356.8968 -2027.1899 -2027.1899 14133.971 -14133.971
|
|
2320 2356.8968 -2213.253 -2213.253 12789.4 -12789.4
|
|
Loop time of 0.042491 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.18992693 -2213.2355142 -2213.25298011
|
|
Force two-norm initial, final = 69.1599 0.674703
|
|
Force max component initial, final = 7.13006 0.070623
|
|
Final line search alpha, max atom move = 0.125 0.00882788
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.156708 (368.802)
|
|
Neigh time (%) = 0.00341988 (8.04848)
|
|
Comm time (%) = 0.000841618 (1.9807)
|
|
Outpt time (%) = 0.000328064 (0.772079)
|
|
Other time (%) = -0.118806 (-279.603)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2310 0.014925215 -2213.2833 -2213.2833 -3389.7428 3389.7428
|
|
2320 0.13719432 -2213.2902 -2213.2902 -3388.6962 3388.6962
|
|
2330 0.39852852 -2213.3116 -2213.3116 -3383.1613 3383.1613
|
|
2340 0.037363958 -2213.3342 -2213.3342 -3382.1373 3382.1373
|
|
2350 9.4992839e-05 -2213.335 -2213.335 -3382.9091 3382.9091
|
|
2360 0.0047414079 -2213.3353 -2213.3353 -3383.051 3383.051
|
|
2370 0.022402735 -2213.3366 -2213.3366 -3383.1194 3383.1194
|
|
2380 0.0013912718 -2213.3372 -2213.3372 -3383.6176 3383.6176
|
|
2390 1.6551745e-06 -2213.3373 -2213.3373 -3383.4962 3383.4962
|
|
2400 0.00020621069 -2213.3373 -2213.3373 -3383.4754 3383.4754
|
|
2409 0.0010031246 -2213.3373 -2213.3373 -3383.4205 3383.4205
|
|
Loop time of 0.105863 on 1 procs for 109 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28238468 -2213.33733265 -2213.33734221
|
|
Force two-norm initial, final = 0.434228 0.00808258
|
|
Force max component initial, final = 0.0418506 0.000563796
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 109 109
|
|
|
|
Pair time (%) = 0.0961504 (90.8254)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000880957 (0.832168)
|
|
Outpt time (%) = 0.000671625 (0.634429)
|
|
Other time (%) = 0.00815988 (7.70797)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2409 0 -2213.3373 -2213.3373 -3383.4274 3383.4274
|
|
2410 4.2594053e-08 -2213.3373 -2213.3373 -3383.4274 3383.4274
|
|
Loop time of 0.00220513 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734221 -2213.33734221 -2213.33734221
|
|
Force two-norm initial, final = 0.00808258 0.00808258
|
|
Force max component initial, final = 0.000563796 0.000563796
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00199008 (90.2476)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.778463)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197887 (8.97394)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2310 2391.1365 -2027.8682 -2027.8682 15281.244 -15281.244
|
|
2320 2400.7458 -2029.3313 -2029.3313 14813.174 -14813.174
|
|
2330 2393.23 -2029.8903 -2029.8903 13612.624 -13612.624
|
|
2340 2346.9036 -2028.1418 -2028.1418 13162.208 -13162.208
|
|
2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924
|
|
Loop time of 0.118125 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924
|
|
2370 2330.5209 -2213.2129 -2213.2129 12608.088 -12608.088
|
|
Loop time of 0.0424631 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.57532784 -2213.19294631 -2213.21286413
|
|
Force two-norm initial, final = 68.8643 0.66136
|
|
Force max component initial, final = 7.09231 0.162663
|
|
Final line search alpha, max atom move = 0.0576374 0.00937546
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.156569 (368.717)
|
|
Neigh time (%) = 0.00340486 (8.01839)
|
|
Comm time (%) = 0.000836372 (1.96965)
|
|
Outpt time (%) = 0.000325918 (0.767533)
|
|
Other time (%) = -0.118673 (-279.473)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2360 0.014829689 -2213.2833 -2213.2833 -3389.7435 3389.7435
|
|
2370 0.12725998 -2213.29 -2213.29 -3388.7816 3388.7816
|
|
2380 0.41264201 -2213.3118 -2213.3118 -3383.067 3383.067
|
|
2390 0.066636465 -2213.3305 -2213.3305 -3379.2145 3379.2145
|
|
2400 0.035259879 -2213.3361 -2213.3361 -3382.3682 3382.3682
|
|
2410 0.0070847915 -2213.3363 -2213.3363 -3382.6841 3382.6841
|
|
2420 0.013250581 -2213.3369 -2213.3369 -3382.5171 3382.5171
|
|
2430 3.3930076e-05 -2213.3373 -2213.3373 -3383.1627 3383.1627
|
|
2440 4.596409e-06 -2213.3373 -2213.3373 -3383.4408 3383.4408
|
|
2450 0.00012282148 -2213.3373 -2213.3373 -3383.4089 3383.4089
|
|
2460 0.00057022928 -2213.3374 -2213.3374 -3383.403 3383.403
|
|
Loop time of 0.107197 on 1 procs for 110 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28238468 -2213.33736418 -2213.33736851
|
|
Force two-norm initial, final = 0.434228 0.00555508
|
|
Force max component initial, final = 0.0418506 0.000456457
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 110 110
|
|
|
|
Pair time (%) = 0.0970922 (90.5735)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000896692 (0.83649)
|
|
Outpt time (%) = 0.000666142 (0.621418)
|
|
Other time (%) = 0.00854206 (7.96856)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2460 0 -2213.3374 -2213.3374 -3383.407 3383.407
|
|
2461 2.0120087e-08 -2213.3374 -2213.3374 -3383.407 3383.407
|
|
Loop time of 0.00205684 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736851 -2213.33736851 -2213.33736851
|
|
Force two-norm initial, final = 0.00555508 0.00555508
|
|
Force max component initial, final = 0.000456457 0.000456457
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185084 (89.9849)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.834589)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000188828 (9.18048)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
|
|
2260 2410.2855 -2029.3824 -2029.3824 14052.113 -14052.113
|
|
2270 2347.7861 -2027.2916 -2027.2916 14695.229 -14695.229
|
|
2280 2300.781 -2026.226 -2026.226 15037.837 -15037.837
|
|
2290 2252.5922 -2024.9153 -2024.9153 14278.706 -14278.706
|
|
2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041
|
|
Loop time of 0.120328 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041
|
|
2323 2275.6374 -2213.321 -2213.321 12245.044 -12245.044
|
|
Loop time of 0.0598781 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.02636241 -2213.30127624 -2213.3210167
|
|
Force two-norm initial, final = 70.0647 0.573053
|
|
Force max component initial, final = 5.6851 0.0497961
|
|
Final line search alpha, max atom move = 0.101402 0.00504945
|
|
Iterations, force evaluations = 23 54
|
|
|
|
Pair time (%) = 0.175696 (293.423)
|
|
Neigh time (%) = 0.00341988 (5.7114)
|
|
Comm time (%) = 0.000989199 (1.65202)
|
|
Outpt time (%) = 0.000329256 (0.549877)
|
|
Other time (%) = -0.120556 (-201.336)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
|
|
2310 0.024136809 -2213.2957 -2213.2957 -3390.7932 3390.7932
|
|
2320 0.17001886 -2213.3042 -2213.3042 -3388.7691 3388.7691
|
|
2330 0.31491918 -2213.3208 -2213.3208 -3379.9678 3379.9678
|
|
2340 0.00025034206 -2213.3293 -2213.3293 -3384.5669 3384.5669
|
|
2350 0.01875359 -2213.3304 -2213.3304 -3384.2099 3384.2099
|
|
2360 0.077349494 -2213.3345 -2213.3345 -3383.3829 3383.3829
|
|
2370 0.014223952 -2213.3353 -2213.3353 -3383.2705 3383.2705
|
|
2380 0.004353049 -2213.3358 -2213.3358 -3383.7192 3383.7192
|
|
2390 0.0014436179 -2213.3367 -2213.3367 -3383.3699 3383.3699
|
|
2400 0.00055063352 -2213.3368 -2213.3368 -3383.4039 3383.4039
|
|
2410 0.0046598331 -2213.3371 -2213.3371 -3383.3652 3383.3652
|
|
2420 1.8974253e-05 -2213.3373 -2213.3373 -3383.4568 3383.4568
|
|
2425 0.00038927616 -2213.3374 -2213.3374 -3383.3972 3383.3972
|
|
Loop time of 0.120389 on 1 procs for 125 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29433425 -2213.3373581 -2213.3373596
|
|
Force two-norm initial, final = 0.558878 0.00619342
|
|
Force max component initial, final = 0.0743324 0.000413113
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 125 125
|
|
|
|
Pair time (%) = 0.110042 (91.4055)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00100255 (0.832759)
|
|
Outpt time (%) = 0.000794172 (0.659672)
|
|
Other time (%) = 0.00855017 (7.10212)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2425 0 -2213.3374 -2213.3374 -3383.3999 3383.3999
|
|
2426 2.500981e-08 -2213.3374 -2213.3374 -3383.3999 3383.3999
|
|
Loop time of 0.00206804 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373596 -2213.3373596 -2213.3373596
|
|
Force two-norm initial, final = 0.00619342 0.00619342
|
|
Force max component initial, final = 0.000413113 0.000413113
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00184989 (89.4512)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.772423)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000202179 (9.77634)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2310 2380.7296 -2027.995 -2027.995 15187.413 -15187.413
|
|
2320 2389.147 -2029.871 -2029.871 14657.038 -14657.038
|
|
2330 2383.0581 -2030.6431 -2030.6431 13478.02 -13478.02
|
|
2340 2340.8432 -2028.8741 -2028.8741 13117.534 -13117.534
|
|
2350 2334.2285 -2029.2637 -2029.2637 13911.363 -13911.363
|
|
Loop time of 0.118072 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2334.2285 -2029.2637 -2029.2637 13911.363 -13911.363
|
|
2370 2334.2285 -2213.2884 -2213.2884 12640.043 -12640.043
|
|
Loop time of 0.0424378 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.26374657 -2213.27181045 -2213.28840244
|
|
Force two-norm initial, final = 68.8307 0.413991
|
|
Force max component initial, final = 7.08506 0.0427917
|
|
Final line search alpha, max atom move = 0.0625 0.00267448
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.156347 (368.414)
|
|
Neigh time (%) = 0.00340891 (8.03272)
|
|
Comm time (%) = 0.000833035 (1.96295)
|
|
Outpt time (%) = 0.000337362 (0.794957)
|
|
Other time (%) = -0.118488 (-279.204)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
|
|
2360 0.023970862 -2213.2957 -2213.2957 -3390.7942 3390.7942
|
|
2370 0.15253986 -2213.304 -2213.304 -3388.9769 3388.9769
|
|
2380 0.34917553 -2213.3212 -2213.3212 -3380.2184 3380.2184
|
|
2390 0.13068998 -2213.334 -2213.334 -3382.3525 3382.3525
|
|
2400 0.013402172 -2213.3348 -2213.3348 -3383.2628 3383.2628
|
|
2410 0.0020907987 -2213.3359 -2213.3359 -3383.6305 3383.6305
|
|
2420 0.0038582762 -2213.3367 -2213.3367 -3383.3628 3383.3628
|
|
2430 0.00054329765 -2213.3368 -2213.3368 -3383.4735 3383.4735
|
|
2440 0.0024343207 -2213.3369 -2213.3369 -3383.3618 3383.3618
|
|
2450 0.011468526 -2213.3371 -2213.3371 -3383.5393 3383.5393
|
|
2460 0.0010937678 -2213.3373 -2213.3373 -3383.3954 3383.3954
|
|
2470 8.015414e-05 -2213.3373 -2213.3373 -3383.4166 3383.4166
|
|
2478 0.00024649835 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
Loop time of 0.125273 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29433425 -2213.33734996 -2213.3373529
|
|
Force two-norm initial, final = 0.558878 0.00804009
|
|
Force max component initial, final = 0.0743324 0.000687557
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.113137 (90.312)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00103331 (0.824844)
|
|
Outpt time (%) = 0.00079298 (0.633002)
|
|
Other time (%) = 0.0103102 (8.23016)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2478 0 -2213.3374 -2213.3374 -3383.3971 3383.3971
|
|
2479 4.2147419e-08 -2213.3374 -2213.3374 -3383.3971 3383.3971
|
|
Loop time of 0.00215888 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373529 -2213.3373529 -2213.3373529
|
|
Force two-norm initial, final = 0.00804009 0.00804009
|
|
Force max component initial, final = 0.000687557 0.000687557
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018549 (85.9194)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.750966)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000287771 (13.3297)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2360 2390.3744 -2027.8852 -2027.8852 15273.05 -15273.05
|
|
2370 2402.6781 -2029.3579 -2029.3579 14823.354 -14823.354
|
|
2380 2399.8675 -2029.7828 -2029.7828 13677.126 -13677.126
|
|
2390 2360.4511 -2027.74 -2027.74 13311.098 -13311.098
|
|
2400 2353.2722 -2027.7319 -2027.7319 14102.668 -14102.668
|
|
Loop time of 0.124446 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2353.2722 -2027.7319 -2027.7319 14102.668 -14102.668
|
|
2421 2353.2722 -2213.2666 -2213.2666 12770.399 -12770.399
|
|
Loop time of 0.049094 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.73186519 -2213.25410606 -2213.26657095
|
|
Force two-norm initial, final = 69.0886 0.405049
|
|
Force max component initial, final = 7.11985 0.0330954
|
|
Final line search alpha, max atom move = 0.0604906 0.00200196
|
|
Iterations, force evaluations = 21 39
|
|
|
|
Pair time (%) = 0.168747 (343.723)
|
|
Neigh time (%) = 0.00372434 (7.58614)
|
|
Comm time (%) = 0.000941038 (1.91681)
|
|
Outpt time (%) = 0.000397921 (0.810529)
|
|
Other time (%) = -0.124717 (-254.037)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
|
|
2410 0.02396018 -2213.2957 -2213.2957 -3390.7943 3390.7943
|
|
2420 0.15036092 -2213.304 -2213.304 -3389.0016 3389.0016
|
|
2430 0.34687934 -2213.3211 -2213.3211 -3380.2256 3380.2256
|
|
2440 0.15154679 -2213.334 -2213.334 -3382.1941 3382.1941
|
|
2450 0.013020656 -2213.3348 -2213.3348 -3383.1942 3383.1942
|
|
2460 0.0019208998 -2213.3359 -2213.3359 -3383.4417 3383.4417
|
|
2470 0.0035857454 -2213.3367 -2213.3367 -3383.3529 3383.3529
|
|
2480 0.00052367526 -2213.3368 -2213.3368 -3383.4499 3383.4499
|
|
2490 0.0023476539 -2213.3369 -2213.3369 -3383.3632 3383.3632
|
|
2500 0.012190441 -2213.3372 -2213.3372 -3383.5005 3383.5005
|
|
2510 0.00066601256 -2213.3373 -2213.3373 -3383.4024 3383.4024
|
|
2520 6.2592734e-05 -2213.3373 -2213.3373 -3383.4174 3383.4174
|
|
2530 0.00032331514 -2213.3374 -2213.3374 -3383.4122 3383.4122
|
|
2533 0.0004632489 -2213.3374 -2213.3374 -3383.4029 3383.4029
|
|
Loop time of 0.134638 on 1 procs for 133 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29433425 -2213.33736108 -2213.33736567
|
|
Force two-norm initial, final = 0.558878 0.00589515
|
|
Force max component initial, final = 0.0743324 0.000441474
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 133 133
|
|
|
|
Pair time (%) = 0.121371 (90.146)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00121784 (0.90453)
|
|
Outpt time (%) = 0.00125265 (0.930384)
|
|
Other time (%) = 0.0107968 (8.01912)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2533 0 -2213.3374 -2213.3374 -3383.4061 3383.4061
|
|
2534 2.2658874e-08 -2213.3374 -2213.3374 -3383.4061 3383.4061
|
|
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 =
|
|
-2213.33736567 -2213.33736567 -2213.33736567
|
|
Force two-norm initial, final = 0.00589515 0.00589515
|
|
Force max component initial, final = 0.000441474 0.000441474
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00195503 (90.0901)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.791035)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197887 (9.11887)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041
|
|
2310 2393.8006 -2036.1814 -2036.1814 13437.911 -13437.911
|
|
2320 2385.0972 -2035.9264 -2035.9264 15254.866 -15254.866
|
|
2330 2357.5343 -2034.3968 -2034.3968 15661.916 -15661.916
|
|
2340 2412.4104 -2038.2628 -2038.2628 16488.481 -16488.481
|
|
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
|
|
Loop time of 0.122918 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
|
|
2372 2388.0608 -2213.307 -2213.307 13020.166 -13020.166
|
|
Loop time of 0.0549471 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2036.9014725 -2213.28693903 -2213.30695675
|
|
Force two-norm initial, final = 69.4128 0.481256
|
|
Force max component initial, final = 6.3096 0.0519309
|
|
Final line search alpha, max atom move = 0.0625 0.00324568
|
|
Iterations, force evaluations = 22 48
|
|
|
|
Pair time (%) = 0.1732 (315.212)
|
|
Neigh time (%) = 0.003546 (6.45347)
|
|
Comm time (%) = 0.00100327 (1.82587)
|
|
Outpt time (%) = 0.000332117 (0.60443)
|
|
Other time (%) = -0.123134 (-224.096)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.321 -2213.321 -3384.186 3384.186
|
|
2360 0.024435047 -2213.3225 -2213.3225 -3383.9428 3383.9428
|
|
2370 0.091217078 -2213.3277 -2213.3277 -3382.2544 3382.2544
|
|
2380 0.10208691 -2213.331 -2213.331 -3385.2785 3385.2785
|
|
2390 0.00055307396 -2213.3336 -2213.3336 -3384.6909 3384.6909
|
|
2400 0.014362621 -2213.3348 -2213.3348 -3383.1394 3383.1394
|
|
2410 0.005259092 -2213.3357 -2213.3357 -3383.6221 3383.6221
|
|
2420 0.01510413 -2213.3362 -2213.3362 -3383.6911 3383.6911
|
|
2430 0.0026459557 -2213.3368 -2213.3368 -3383.6216 3383.6216
|
|
2440 0.0043243712 -2213.337 -2213.337 -3383.3686 3383.3686
|
|
2450 0.00062796843 -2213.3371 -2213.3371 -3383.4078 3383.4078
|
|
2460 0.0021186962 -2213.3372 -2213.3372 -3383.4795 3383.4795
|
|
2470 0.00093491387 -2213.3373 -2213.3373 -3383.3614 3383.3614
|
|
2480 7.8953866e-05 -2213.3374 -2213.3374 -3383.4131 3383.4131
|
|
2483 0.00026057132 -2213.3374 -2213.3374 -3383.4004 3383.4004
|
|
Loop time of 0.131514 on 1 procs for 133 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3210167 -2213.33735586 -2213.33735925
|
|
Force two-norm initial, final = 0.573053 0.00609657
|
|
Force max component initial, final = 0.0497961 0.000408485
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 133 133
|
|
|
|
Pair time (%) = 0.12022 (91.412)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00117207 (0.891209)
|
|
Outpt time (%) = 0.000979185 (0.744548)
|
|
Other time (%) = 0.00914311 (6.95219)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2483 0 -2213.3374 -2213.3374 -3383.4022 3383.4022
|
|
2484 2.4233702e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022
|
|
Loop time of 0.00212002 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735925 -2213.33735925 -2213.33735925
|
|
Force two-norm initial, final = 0.00609657 0.00609657
|
|
Force max component initial, final = 0.000408485 0.000408485
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190616 (89.9123)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.764732)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197649 (9.32299)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2360 2396.4951 -2027.8142 -2027.8142 15327.611 -15327.611
|
|
2370 2411.0217 -2029.0329 -2029.0329 14927.076 -14927.076
|
|
2380 2410.1306 -2029.2496 -2029.2496 13798.824 -13798.824
|
|
2390 2372.3525 -2027.0456 -2027.0456 13427.504 -13427.504
|
|
2400 2364.6713 -2026.7955 -2026.7955 14217.027 -14217.027
|
|
Loop time of 0.121105 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2364.6713 -2026.7955 -2026.7955 14217.027 -14217.027
|
|
2424 2364.6713 -2213.2979 -2213.2979 12851.731 -12851.731
|
|
Loop time of 0.0601358 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.79546154 -2213.28373128 -2213.29785893
|
|
Force two-norm initial, final = 69.2435 0.327326
|
|
Force max component initial, final = 7.14077 0.0334636
|
|
Final line search alpha, max atom move = 0.054895 0.00183698
|
|
Iterations, force evaluations = 24 53
|
|
|
|
Pair time (%) = 0.176634 (293.725)
|
|
Neigh time (%) = 0.00351524 (5.8455)
|
|
Comm time (%) = 0.00100374 (1.66912)
|
|
Outpt time (%) = 0.000329971 (0.54871)
|
|
Other time (%) = -0.121347 (-201.788)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.321 -2213.321 -3384.186 3384.186
|
|
2410 0.024501159 -2213.3225 -2213.3225 -3383.9422 3383.9422
|
|
2420 0.093404133 -2213.3277 -2213.3277 -3382.2289 3382.2289
|
|
2430 0.09588354 -2213.3308 -2213.3308 -3385.3794 3385.3794
|
|
2440 0.00052563339 -2213.3336 -2213.3336 -3384.6683 3384.6683
|
|
2450 0.013765662 -2213.3347 -2213.3347 -3383.1688 3383.1688
|
|
2460 0.07269088 -2213.3361 -2213.3361 -3382.5478 3382.5478
|
|
2470 0.012411042 -2213.3367 -2213.3367 -3383.5114 3383.5114
|
|
2480 0.0015003043 -2213.3368 -2213.3368 -3383.5746 3383.5746
|
|
2490 0.0032965085 -2213.337 -2213.337 -3383.5172 3383.5172
|
|
2500 0.00022872105 -2213.3372 -2213.3372 -3383.3879 3383.3879
|
|
2510 0.0017233536 -2213.3373 -2213.3373 -3383.4068 3383.4068
|
|
2520 1.3302277e-05 -2213.3374 -2213.3374 -3383.4084 3383.4084
|
|
2530 9.9340317e-05 -2213.3374 -2213.3374 -3383.3856 3383.3856
|
|
2531 0.00014963483 -2213.3374 -2213.3374 -3383.3936 3383.3936
|
|
Loop time of 0.129195 on 1 procs for 131 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3210167 -2213.33737001 -2213.33737209
|
|
Force two-norm initial, final = 0.573053 0.00490692
|
|
Force max component initial, final = 0.0497961 0.00035626
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 131 131
|
|
|
|
Pair time (%) = 0.117875 (91.2382)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00112295 (0.86919)
|
|
Outpt time (%) = 0.000858784 (0.664718)
|
|
Other time (%) = 0.00933814 (7.22793)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2531 0 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2532 1.5698845e-08 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
Loop time of 0.00209403 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737209 -2213.33737209 -2213.33737209
|
|
Force two-norm initial, final = 0.00490692 0.00490692
|
|
Force max component initial, final = 0.00035626 0.00035626
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00189018 (90.2653)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.751452)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000188112 (8.98326)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2410 2396.5357 -2027.8133 -2027.8133 15328.051 -15328.051
|
|
2420 2410.917 -2029.0315 -2029.0315 14926.519 -14926.519
|
|
2430 2409.7759 -2029.2554 -2029.2554 13795.367 -13795.367
|
|
2440 2371.6153 -2027.0672 -2027.0672 13419.445 -13419.445
|
|
2450 2363.3932 -2026.8415 -2026.8415 14202.831 -14202.831
|
|
Loop time of 0.121095 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2363.3932 -2026.8415 -2026.8415 14202.831 -14202.831
|
|
2474 2363.3932 -2213.3247 -2213.3247 12844.858 -12844.858
|
|
Loop time of 0.058162 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.84148939 -2213.3181166 -2213.32469281
|
|
Force two-norm initial, final = 69.2313 0.25484
|
|
Force max component initial, final = 7.13927 0.0303204
|
|
Final line search alpha, max atom move = 0.0625 0.00189502
|
|
Iterations, force evaluations = 24 51
|
|
|
|
Pair time (%) = 0.174609 (300.212)
|
|
Neigh time (%) = 0.00351477 (6.04307)
|
|
Comm time (%) = 0.00101471 (1.74463)
|
|
Outpt time (%) = 0.000335217 (0.57635)
|
|
Other time (%) = -0.121312 (-208.576)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.321 -2213.321 -3384.186 3384.186
|
|
2460 0.024562675 -2213.3225 -2213.3225 -3383.9418 3383.9418
|
|
2470 0.09923487 -2213.3278 -2213.3278 -3382.1791 3382.1791
|
|
2480 0.090866579 -2213.3306 -2213.3306 -3385.4655 3385.4655
|
|
2490 0.00036537163 -2213.3339 -2213.3339 -3384.5402 3384.5402
|
|
2500 0.012547112 -2213.3348 -2213.3348 -3383.3282 3383.3282
|
|
2510 0.0032691262 -2213.3357 -2213.3357 -3383.5556 3383.5556
|
|
2520 0.012418268 -2213.3362 -2213.3362 -3383.6597 3383.6597
|
|
2530 2.0574085e-05 -2213.3368 -2213.3368 -3383.5876 3383.5876
|
|
2540 0.001079706 -2213.3369 -2213.3369 -3383.4188 3383.4188
|
|
2550 0.0057313792 -2213.3371 -2213.3371 -3383.175 3383.175
|
|
2560 0.0001334048 -2213.3373 -2213.3373 -3383.3898 3383.3898
|
|
2562 0.00021256673 -2213.3373 -2213.3373 -3383.4036 3383.4036
|
|
Loop time of 0.11182 on 1 procs for 112 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3210167 -2213.33732818 -2213.33732993
|
|
Force two-norm initial, final = 0.573053 0.00864968
|
|
Force max component initial, final = 0.0497961 0.000610058
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 112 112
|
|
|
|
Pair time (%) = 0.101031 (90.3515)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000922203 (0.824721)
|
|
Outpt time (%) = 0.000738144 (0.660118)
|
|
Other time (%) = 0.00912857 (8.16363)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2562 0 -2213.3373 -2213.3373 -3383.405 3383.405
|
|
2563 4.8780797e-08 -2213.3373 -2213.3373 -3383.405 3383.405
|
|
Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732993 -2213.33732993 -2213.33732993
|
|
Force two-norm initial, final = 0.00864968 0.00864968
|
|
Force max component initial, final = 0.000610058 0.000610058
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185704 (87.5562)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.764388)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000247717 (11.6794)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
|
|
2360 2332.2762 -2033.5135 -2033.5135 16451.832 -16451.832
|
|
2370 2373.1448 -2036.4824 -2036.4824 16517.566 -16517.566
|
|
2380 2314.0236 -2032.8075 -2032.8075 16979.187 -16979.187
|
|
2390 2354.2204 -2035.6404 -2035.6404 15711.324 -15711.324
|
|
2400 2366.8588 -2036.6159 -2036.6159 15411.667 -15411.667
|
|
Loop time of 0.12073 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2366.8588 -2036.6159 -2036.6159 15411.667 -15411.667
|
|
2422 2366.8588 -2213.2993 -2213.2993 12864.715 -12864.715
|
|
Loop time of 0.051008 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2036.61592584 -2213.28375734 -2213.29931474
|
|
Force two-norm initial, final = 68.5711 0.498682
|
|
Force max component initial, final = 6.85065 0.0454501
|
|
Final line search alpha, max atom move = 0.125 0.00568126
|
|
Iterations, force evaluations = 22 43
|
|
|
|
Pair time (%) = 0.167147 (327.688)
|
|
Neigh time (%) = 0.00353098 (6.9224)
|
|
Comm time (%) = 0.000908613 (1.78132)
|
|
Outpt time (%) = 0.000420809 (0.824986)
|
|
Other time (%) = -0.120999 (-237.216)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2410 0.018189284 -2213.308 -2213.308 -3381.5982 3381.5982
|
|
2420 0.16557901 -2213.3159 -2213.3159 -3384.3226 3384.3226
|
|
2430 0.21399096 -2213.3284 -2213.3284 -3381.2665 3381.2665
|
|
2440 0.00021402515 -2213.3326 -2213.3326 -3382.9327 3382.9327
|
|
2450 0.022820559 -2213.3339 -2213.3339 -3384.1941 3384.1941
|
|
2460 0.00019130829 -2213.336 -2213.336 -3383.2448 3383.2448
|
|
2470 0.0096314113 -2213.3366 -2213.3366 -3383.4905 3383.4905
|
|
2480 0.0023157305 -2213.3368 -2213.3368 -3383.4329 3383.4329
|
|
2490 0.00058756774 -2213.3371 -2213.3371 -3383.3953 3383.3953
|
|
2500 0.00031080847 -2213.3372 -2213.3372 -3383.4019 3383.4019
|
|
2510 0.0022039693 -2213.3373 -2213.3373 -3383.405 3383.405
|
|
2520 4.8647358e-06 -2213.3374 -2213.3374 -3383.3966 3383.3966
|
|
2523 1.971264e-05 -2213.3374 -2213.3374 -3383.3966 3383.3966
|
|
Loop time of 0.124335 on 1 procs for 123 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695675 -2213.33736161 -2213.33736193
|
|
Force two-norm initial, final = 0.481256 0.00575462
|
|
Force max component initial, final = 0.0519309 0.000379048
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 123 123
|
|
|
|
Pair time (%) = 0.110063 (88.5216)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00116706 (0.93864)
|
|
Outpt time (%) = 0.000810146 (0.651583)
|
|
Other time (%) = 0.0122945 (9.88823)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2523 0 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
2524 2.1591479e-08 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736193 -2213.33736193 -2213.33736193
|
|
Force two-norm initial, final = 0.00575462 0.00575462
|
|
Force max component initial, final = 0.000379048 0.000379048
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190401 (88.1068)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.794351)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000239849 (11.0989)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2410 2397.7688 -2027.7989 -2027.7989 15339.056 -15339.056
|
|
2420 2412.5298 -2028.9664 -2028.9664 14946.895 -14946.895
|
|
2430 2411.5919 -2029.1524 -2029.1524 13817.535 -13817.535
|
|
2440 2373.4293 -2026.9431 -2026.9431 13436.858 -13436.858
|
|
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
|
|
Loop time of 0.121078 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
|
|
2471 2364.6364 -2213.2814 -2213.2814 12862.404 -12862.404
|
|
Loop time of 0.046386 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.68971759 -2213.26482508 -2213.28141777
|
|
Force two-norm initial, final = 69.2525 0.70445
|
|
Force max component initial, final = 7.14223 0.0836465
|
|
Final line search alpha, max atom move = 0.25 0.0209116
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.163125 (351.669)
|
|
Neigh time (%) = 0.00348854 (7.52068)
|
|
Comm time (%) = 0.000864029 (1.86269)
|
|
Outpt time (%) = 0.000329733 (0.710846)
|
|
Other time (%) = -0.121422 (-261.763)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2460 0.018180123 -2213.308 -2213.308 -3381.5982 3381.5982
|
|
2470 0.15684771 -2213.3158 -2213.3158 -3384.366 3384.366
|
|
2480 0.22046467 -2213.3284 -2213.3284 -3381.0621 3381.0621
|
|
2490 0.062304258 -2213.3328 -2213.3328 -3382.6345 3382.6345
|
|
2500 0.025869617 -2213.3345 -2213.3345 -3383.875 3383.875
|
|
2510 0.0025412277 -2213.3364 -2213.3364 -3383.1701 3383.1701
|
|
2520 0.00095850595 -2213.3365 -2213.3365 -3383.6316 3383.6316
|
|
2530 0.0048765472 -2213.3368 -2213.3368 -3383.2483 3383.2483
|
|
2540 0.0014821382 -2213.3372 -2213.3372 -3383.359 3383.359
|
|
2550 0.00039110736 -2213.3372 -2213.3372 -3383.4035 3383.4035
|
|
2560 0.0016424847 -2213.3373 -2213.3373 -3383.4556 3383.4556
|
|
2570 2.9377102e-05 -2213.3373 -2213.3373 -3383.4119 3383.4119
|
|
2580 7.0937056e-06 -2213.3373 -2213.3373 -3383.3988 3383.3988
|
|
2590 0.00010627802 -2213.3373 -2213.3373 -3383.4002 3383.4002
|
|
2600 0.00058242432 -2213.3374 -2213.3374 -3383.3932 3383.3932
|
|
2610 7.1444996e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2612 1.6230703e-05 -2213.3374 -2213.3374 -3383.3953 3383.3953
|
|
Loop time of 0.161645 on 1 procs for 162 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695675 -2213.33738342 -2213.33738365
|
|
Force two-norm initial, final = 0.481256 0.00372773
|
|
Force max component initial, final = 0.0519309 0.000320677
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 162 162
|
|
|
|
Pair time (%) = 0.147224 (91.0788)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131655 (0.814469)
|
|
Outpt time (%) = 0.00107503 (0.665056)
|
|
Other time (%) = 0.0120292 (7.44172)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2612 0 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
2613 9.0601814e-09 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
Loop time of 0.00220108 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738365 -2213.33738365 -2213.33738365
|
|
Force two-norm initial, final = 0.00372773 0.00372773
|
|
Force max component initial, final = 0.000320677 0.000320677
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019362 (87.9658)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.714905)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000249147 (11.3193)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2460 2394.9564 -2027.829 -2027.829 15314.431 -15314.431
|
|
2470 2407.8988 -2029.1194 -2029.1194 14893.014 -14893.014
|
|
2480 2405.0352 -2029.4425 -2029.4425 13742.36 -13742.36
|
|
2490 2364.9068 -2027.3747 -2027.3747 13348.894 -13348.894
|
|
2500 2355.0465 -2027.3166 -2027.3166 14112.38 -14112.38
|
|
Loop time of 0.12358 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2355.0465 -2027.3166 -2027.3166 14112.38 -14112.38
|
|
2523 2355.0465 -2213.3154 -2213.3154 12789.52 -12789.52
|
|
Loop time of 0.0536411 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.31661856 -2213.30142478 -2213.31535033
|
|
Force two-norm initial, final = 69.1347 0.476573
|
|
Force max component initial, final = 7.12686 0.0601496
|
|
Final line search alpha, max atom move = 0.0792923 0.0047694
|
|
Iterations, force evaluations = 23 46
|
|
|
|
Pair time (%) = 0.172709 (321.972)
|
|
Neigh time (%) = 0.00349355 (6.51282)
|
|
Comm time (%) = 0.00100446 (1.87255)
|
|
Outpt time (%) = 0.000332117 (0.619147)
|
|
Other time (%) = -0.123899 (-230.977)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2510 0.018047875 -2213.308 -2213.308 -3381.598 3381.598
|
|
2520 0.14319076 -2213.3156 -2213.3156 -3384.393 3384.393
|
|
2530 0.25468186 -2213.3289 -2213.3289 -3380.9672 3380.9672
|
|
2540 0.056941333 -2213.3325 -2213.3325 -3383.0963 3383.0963
|
|
2550 0.028259241 -2213.3343 -2213.3343 -3382.9115 3382.9115
|
|
2560 0.0055107411 -2213.3364 -2213.3364 -3383.6265 3383.6265
|
|
2570 0.00065858332 -2213.3366 -2213.3366 -3383.4436 3383.4436
|
|
2580 0.0056706084 -2213.3369 -2213.3369 -3383.3307 3383.3307
|
|
2590 0.00020004931 -2213.3373 -2213.3373 -3383.457 3383.457
|
|
2600 0.00032656529 -2213.3373 -2213.3373 -3383.4445 3383.4445
|
|
2610 0.0011945625 -2213.3374 -2213.3374 -3383.3764 3383.3764
|
|
2613 1.5438392e-05 -2213.3374 -2213.3374 -3383.3862 3383.3862
|
|
Loop time of 0.112168 on 1 procs for 113 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695675 -2213.33736432 -2213.33736474
|
|
Force two-norm initial, final = 0.481256 0.00664354
|
|
Force max component initial, final = 0.0519309 0.000566895
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 113 113
|
|
|
|
Pair time (%) = 0.102127 (91.048)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000925541 (0.825139)
|
|
Outpt time (%) = 0.000790119 (0.704408)
|
|
Other time (%) = 0.00832558 (7.42243)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2613 0 -2213.3374 -2213.3374 -3383.3863 3383.3863
|
|
2614 2.8777174e-08 -2213.3374 -2213.3374 -3383.3863 3383.3863
|
|
Loop time of 0.00211596 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736474 -2213.33736474 -2213.33736474
|
|
Force two-norm initial, final = 0.00664354 0.00664354
|
|
Force max component initial, final = 0.000566895 0.000566895
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190306 (89.938)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.698592)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198126 (9.36338)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2510 2391.4653 -2027.8678 -2027.8678 15283.588 -15283.588
|
|
2520 2402.7061 -2029.3067 -2029.3067 14830.477 -14830.477
|
|
2530 2398.2796 -2029.7706 -2029.7706 13663.228 -13663.228
|
|
2540 2356.7528 -2027.8259 -2027.8259 13266.674 -13266.674
|
|
2550 2346.753 -2027.9392 -2027.9392 14026.792 -14026.792
|
|
Loop time of 0.120725 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2346.753 -2027.9392 -2027.9392 14026.792 -14026.792
|
|
2571 2346.753 -2213.2673 -2213.2673 12723.499 -12723.499
|
|
Loop time of 0.046308 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.93923895 -2213.25177443 -2213.2673136
|
|
Force two-norm initial, final = 69.026 0.525238
|
|
Force max component initial, final = 7.11239 0.0927077
|
|
Final line search alpha, max atom move = 0.0831899 0.00771234
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.162641 (351.215)
|
|
Neigh time (%) = 0.00346112 (7.47413)
|
|
Comm time (%) = 0.000874758 (1.889)
|
|
Outpt time (%) = 0.000405073 (0.874736)
|
|
Other time (%) = -0.121073 (-261.452)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2560 0.018060131 -2213.308 -2213.308 -3381.598 3381.598
|
|
2570 0.1425657 -2213.3156 -2213.3156 -3384.3993 3384.3993
|
|
2580 0.23728158 -2213.3286 -2213.3286 -3381.0507 3381.0507
|
|
2590 0.06148011 -2213.3329 -2213.3329 -3383.1344 3383.1344
|
|
2600 0.029400173 -2213.3346 -2213.3346 -3382.9587 3382.9587
|
|
2610 0.00065650591 -2213.3365 -2213.3365 -3383.1326 3383.1326
|
|
2620 0.0015557012 -2213.3369 -2213.3369 -3383.5639 3383.5639
|
|
2630 0.0003471409 -2213.337 -2213.337 -3383.4413 3383.4413
|
|
2640 0.0023970804 -2213.3371 -2213.3371 -3383.4377 3383.4377
|
|
2650 0.00028149484 -2213.3373 -2213.3373 -3383.4172 3383.4172
|
|
2660 0.00012964728 -2213.3373 -2213.3373 -3383.3928 3383.3928
|
|
2670 0.00061713131 -2213.3373 -2213.3373 -3383.3852 3383.3852
|
|
2680 2.6220663e-06 -2213.3374 -2213.3374 -3383.3935 3383.3935
|
|
2690 7.0666939e-05 -2213.3374 -2213.3374 -3383.4014 3383.4014
|
|
2700 2.4843042e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2702 9.4692414e-06 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
Loop time of 0.150415 on 1 procs for 152 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695675 -2213.33737822 -2213.33737842
|
|
Force two-norm initial, final = 0.481256 0.00371103
|
|
Force max component initial, final = 0.0519309 0.000326815
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 152 152
|
|
|
|
Pair time (%) = 0.137302 (91.2821)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00123119 (0.818531)
|
|
Outpt time (%) = 0.00100255 (0.666523)
|
|
Other time (%) = 0.0108793 (7.23284)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2702 0 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
2703 8.9792178e-09 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
Loop time of 0.00210404 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737842 -2213.33737842 -2213.33737842
|
|
Force two-norm initial, final = 0.00371103 0.00371103
|
|
Force max component initial, final = 0.000326815 0.000326815
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190115 (90.3569)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.804533)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000185966 (8.83853)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2560 2389.4145 -2027.8916 -2027.8916 15265.314 -15265.314
|
|
2570 2399.9341 -2029.4154 -2029.4154 14795.917 -14795.917
|
|
2580 2394.9514 -2029.9476 -2029.9476 13623.45 -13623.45
|
|
2590 2353.0259 -2028.0517 -2028.0517 13230.376 -13230.376
|
|
2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758
|
|
Loop time of 0.120947 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.80017 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758
|
|
2622 2343.4006 -2213.2972 -2213.2972 12713.263 -12713.263
|
|
Loop time of 0.0508509 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.23653306 -2213.27970864 -2213.29716109
|
|
Force two-norm initial, final = 68.9784 0.771583
|
|
Force max component initial, final = 7.10589 0.100529
|
|
Final line search alpha, max atom move = 0.0587846 0.00590955
|
|
Iterations, force evaluations = 22 43
|
|
|
|
Pair time (%) = 0.167159 (328.723)
|
|
Neigh time (%) = 0.00351405 (6.9105)
|
|
Comm time (%) = 0.00103235 (2.03016)
|
|
Outpt time (%) = 0.000347137 (0.682658)
|
|
Other time (%) = -0.121201 (-238.347)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2610 0.018132971 -2213.308 -2213.308 -3381.5982 3381.5982
|
|
2620 0.15272291 -2213.3158 -2213.3158 -3384.3705 3384.3705
|
|
2630 0.22947086 -2213.3285 -2213.3285 -3380.9348 3380.9348
|
|
2640 0.00018544562 -2213.3324 -2213.3324 -3383.1646 3383.1646
|
|
2650 0.021744424 -2213.3336 -2213.3336 -3384.2062 3384.2062
|
|
2660 0.0013892688 -2213.335 -2213.335 -3383.2662 3383.2662
|
|
2670 0.01301189 -2213.3358 -2213.3358 -3383.3732 3383.3732
|
|
2680 1.0549442e-05 -2213.3366 -2213.3366 -3383.5605 3383.5605
|
|
2690 0.001591511 -2213.3367 -2213.3367 -3383.4649 3383.4649
|
|
2700 0.0078777486 -2213.3372 -2213.3372 -3383.3014 3383.3014
|
|
2710 2.8314469e-05 -2213.3373 -2213.3373 -3383.423 3383.423
|
|
2720 0.00043820676 -2213.3373 -2213.3373 -3383.3957 3383.3957
|
|
2728 2.7699696e-05 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
Loop time of 0.127283 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695675 -2213.33735523 -2213.33735585
|
|
Force two-norm initial, final = 0.481256 0.00635255
|
|
Force max component initial, final = 0.0519309 0.000399826
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.115845 (91.014)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00105953 (0.832422)
|
|
Outpt time (%) = 0.000803947 (0.631622)
|
|
Other time (%) = 0.00957417 (7.52195)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2728 0 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2729 2.6311471e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735585 -2213.33735585 -2213.33735585
|
|
Force two-norm initial, final = 0.00635255 0.00635255
|
|
Force max component initial, final = 0.000399826 0.000399826
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00189805 (89.4897)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.854317)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000204802 (9.65603)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.60943 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
|
|
2460 2405.7822 -2030.219 -2030.219 14240.802 -14240.802
|
|
2470 2334.4086 -2026.3216 -2026.3216 13265.792 -13265.792
|
|
2480 2325.0637 -2026.4365 -2026.4365 11282.319 -11282.319
|
|
2490 2371.2479 -2030.1612 -2030.1612 11600.19 -11600.19
|
|
2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039
|
|
Loop time of 0.121514 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039
|
|
2520 2290.647 -2213.2185 -2213.2185 12340.847 -12340.847
|
|
Loop time of 0.0438869 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.46264415 -2213.19693829 -2213.21848619
|
|
Force two-norm initial, final = 69.8765 0.704411
|
|
Force max component initial, final = 5.70526 0.106027
|
|
Final line search alpha, max atom move = 0.0411701 0.00436513
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.161828 (368.739)
|
|
Neigh time (%) = 0.00272775 (6.2154)
|
|
Comm time (%) = 0.000828981 (1.8889)
|
|
Outpt time (%) = 0.000332117 (0.756757)
|
|
Other time (%) = -0.12183 (-277.6)
|
|
|
|
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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 0 -2213.2814 -2213.2814 -3378.0783 3378.0783
|
|
2510 0.037187211 -2213.2836 -2213.2836 -3379.6881 3379.6881
|
|
2520 0.16243442 -2213.2928 -2213.2928 -3390.7957 3390.7957
|
|
2530 0.37283624 -2213.31 -2213.31 -3375.7908 3375.7908
|
|
2540 0.25055919 -2213.3325 -2213.3325 -3383.3135 3383.3135
|
|
2550 0.00015430539 -2213.3332 -2213.3332 -3381.9033 3381.9033
|
|
2560 0.00948037 -2213.3338 -2213.3338 -3383.6969 3383.6969
|
|
2570 0.031061417 -2213.3352 -2213.3352 -3382.0469 3382.0469
|
|
2580 3.7454087e-05 -2213.3369 -2213.3369 -3383.7998 3383.7998
|
|
2590 0.0012267236 -2213.337 -2213.337 -3383.3 3383.3
|
|
2600 0.0016426719 -2213.3372 -2213.3372 -3382.9604 3382.9604
|
|
2610 0.00093906345 -2213.3373 -2213.3373 -3383.4355 3383.4355
|
|
2620 0.00067200925 -2213.3373 -2213.3373 -3383.6891 3383.6891
|
|
2630 2.0651673e-05 -2213.3373 -2213.3373 -3383.486 3383.486
|
|
2640 8.0993178e-05 -2213.3374 -2213.3374 -3383.3252 3383.3252
|
|
2643 0.00029433326 -2213.3374 -2213.3374 -3383.3935 3383.3935
|
|
Loop time of 0.141367 on 1 procs for 143 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28141777 -2213.33735883 -2213.337362
|
|
Force two-norm initial, final = 0.70445 0.00571095
|
|
Force max component initial, final = 0.0836465 0.000385484
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 143 143
|
|
|
|
Pair time (%) = 0.129114 (91.3326)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00118494 (0.838202)
|
|
Outpt time (%) = 0.0009377 (0.663309)
|
|
Other time (%) = 0.0101302 (7.16587)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2643 0 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
2644 2.1265002e-08 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
Loop time of 0.00211 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.337362 -2213.337362 -2213.337362
|
|
Force two-norm initial, final = 0.00571095 0.00571095
|
|
Force max component initial, final = 0.000385484 0.000385484
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019052 (90.2938)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.813559)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000187635 (8.89266)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2510 2391.9043 -2027.8647 -2027.8647 15287.156 -15287.156
|
|
2520 2403.9271 -2029.2805 -2029.2805 14842.762 -14842.762
|
|
2530 2400.4681 -2029.6971 -2029.6971 13687.095 -13687.095
|
|
2540 2360.0551 -2027.687 -2027.687 13302.522 -13302.522
|
|
2550 2351.1189 -2027.7146 -2027.7146 14075.035 -14075.035
|
|
Loop time of 0.121039 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2351.1189 -2027.7146 -2027.7146 14075.035 -14075.035
|
|
2571 2351.1189 -2213.2662 -2213.2662 12756.035 -12756.035
|
|
Loop time of 0.0473371 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.71457381 -2213.25268375 -2213.26622677
|
|
Force two-norm initial, final = 69.075 0.345064
|
|
Force max component initial, final = 7.11859 0.0373437
|
|
Final line search alpha, max atom move = 0.0502218 0.00187547
|
|
Iterations, force evaluations = 21 39
|
|
|
|
Pair time (%) = 0.163976 (346.4)
|
|
Neigh time (%) = 0.00351572 (7.42699)
|
|
Comm time (%) = 0.000893354 (1.88722)
|
|
Outpt time (%) = 0.000335932 (0.709659)
|
|
Other time (%) = -0.121384 (-256.424)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2814 -2213.2814 -3378.0783 3378.0783
|
|
2560 0.037291415 -2213.2836 -2213.2836 -3379.6889 3379.6889
|
|
2570 0.16674537 -2213.2928 -2213.2928 -3390.8401 3390.8401
|
|
2580 0.3445975 -2213.3092 -2213.3092 -3375.4815 3375.4815
|
|
2590 0.20091635 -2213.3323 -2213.3323 -3383.1414 3383.1414
|
|
2600 0.00011089397 -2213.333 -2213.333 -3382.6276 3382.6276
|
|
2610 0.0079495138 -2213.3335 -2213.3335 -3383.671 3383.671
|
|
2620 0.031367263 -2213.3351 -2213.3351 -3382.5637 3382.5637
|
|
2630 2.7568826e-05 -2213.3369 -2213.3369 -3383.759 3383.759
|
|
2640 0.0012735193 -2213.337 -2213.337 -3383.3249 3383.3249
|
|
2650 0.010850676 -2213.3373 -2213.3373 -3383.0989 3383.0989
|
|
2660 0.0047274036 -2213.3373 -2213.3373 -3383.1745 3383.1745
|
|
2666 1.1231904e-05 -2213.3374 -2213.3374 -3383.3907 3383.3907
|
|
Loop time of 0.115469 on 1 procs for 116 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28141777 -2213.33735879 -2213.33735901
|
|
Force two-norm initial, final = 0.70445 0.00963911
|
|
Force max component initial, final = 0.0836465 0.000968289
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 116 116
|
|
|
|
Pair time (%) = 0.105098 (91.0186)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000965834 (0.836444)
|
|
Outpt time (%) = 0.000735998 (0.637399)
|
|
Other time (%) = 0.0086689 (7.50756)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2666 0 -2213.3374 -2213.3374 -3383.3907 3383.3907
|
|
2667 6.057913e-08 -2213.3374 -2213.3374 -3383.3907 3383.3907
|
|
Loop time of 0.00212598 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735901 -2213.33735901 -2213.33735901
|
|
Force two-norm initial, final = 0.00963911 0.00963911
|
|
Force max component initial, final = 0.000968289 0.000968289
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190306 (89.5144)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.796232)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000205994 (9.68936)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2560 2391.6764 -2027.8669 -2027.8669 15285.212 -15285.212
|
|
2570 2403.4434 -2029.2934 -2029.2934 14837.555 -14837.555
|
|
2580 2399.6464 -2029.7269 -2029.7269 13678.086 -13678.086
|
|
2590 2358.8033 -2027.74 -2027.74 13289.324 -13289.324
|
|
2600 2349.4116 -2027.8013 -2027.8013 14056.514 -14056.514
|
|
Loop time of 0.121066 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2349.4116 -2027.8013 -2027.8013 14056.514 -14056.514
|
|
2621 2349.4116 -2213.2668 -2213.2668 12744.08 -12744.08
|
|
Loop time of 0.04719 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.80126821 -2213.2547417 -2213.26682443
|
|
Force two-norm initial, final = 69.0563 0.430468
|
|
Force max component initial, final = 7.11621 0.0352718
|
|
Final line search alpha, max atom move = 0.0625 0.00220449
|
|
Iterations, force evaluations = 21 39
|
|
|
|
Pair time (%) = 0.163865 (347.245)
|
|
Neigh time (%) = 0.00352073 (7.46076)
|
|
Comm time (%) = 0.000873566 (1.85117)
|
|
Outpt time (%) = 0.000333071 (0.705809)
|
|
Other time (%) = -0.121402 (-257.263)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2814 -2213.2814 -3378.0783 3378.0783
|
|
2610 0.037349643 -2213.2836 -2213.2836 -3379.6894 3379.6894
|
|
2620 0.17002388 -2213.2928 -2213.2928 -3390.8617 3390.8617
|
|
2630 0.34158565 -2213.3091 -2213.3091 -3375.3437 3375.3437
|
|
2640 0.17265407 -2213.3322 -2213.3322 -3382.6995 3382.6995
|
|
2650 0.014173491 -2213.3331 -2213.3331 -3383.3317 3383.3317
|
|
2660 0.053989095 -2213.3355 -2213.3355 -3382.8002 3382.8002
|
|
2670 0.012350449 -2213.3368 -2213.3368 -3382.9325 3382.9325
|
|
2680 0.0002112718 -2213.3371 -2213.3371 -3383.6053 3383.6053
|
|
2690 0.0015827935 -2213.3372 -2213.3372 -3383.4655 3383.4655
|
|
2700 0.00010414704 -2213.3373 -2213.3373 -3383.5744 3383.5744
|
|
2709 0.00017298821 -2213.3374 -2213.3374 -3383.3622 3383.3622
|
|
Loop time of 0.109116 on 1 procs for 109 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28141777 -2213.33735975 -2213.33736126
|
|
Force two-norm initial, final = 0.70445 0.00840223
|
|
Force max component initial, final = 0.0836465 0.00131024
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 109 109
|
|
|
|
Pair time (%) = 0.0993955 (91.0915)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000900745 (0.825493)
|
|
Outpt time (%) = 0.000668049 (0.612237)
|
|
Other time (%) = 0.00815177 (7.47073)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2709 0 -2213.3374 -2213.3374 -3383.3634 3383.3634
|
|
2710 4.6029652e-08 -2213.3374 -2213.3374 -3383.3634 3383.3634
|
|
Loop time of 0.00225401 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736126 -2213.33736126 -2213.33736126
|
|
Force two-norm initial, final = 0.00840223 0.00840223
|
|
Force max component initial, final = 0.00131024 0.00131024
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00203991 (90.5014)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.708695)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198126 (8.78993)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039
|
|
2510 2297.5821 -2026.5091 -2026.5091 14073.29 -14073.29
|
|
2520 2445.8238 -2036.8214 -2036.8214 14432.071 -14432.071
|
|
2530 2500.8478 -2041.1155 -2041.1155 14997.267 -14997.267
|
|
2540 2359.903 -2032.6103 -2032.6103 16172.382 -16172.382
|
|
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
|
|
Loop time of 0.120503 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
|
|
2572 2345.8682 -2213.3 -2213.3 12723.958 -12723.958
|
|
Loop time of 0.057369 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2032.50174736 -2213.28152504 -2213.29999413
|
|
Force two-norm initial, final = 69.4604 0.532617
|
|
Force max component initial, final = 6.53395 0.0661111
|
|
Final line search alpha, max atom move = 0.0617721 0.00408382
|
|
Iterations, force evaluations = 22 48
|
|
|
|
Pair time (%) = 0.174106 (303.485)
|
|
Neigh time (%) = 0.0028038 (4.88731)
|
|
Comm time (%) = 0.00104856 (1.82776)
|
|
Outpt time (%) = 0.000330687 (0.57642)
|
|
Other time (%) = -0.12092 (-210.777)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
|
|
2560 0.038508166 -2213.2208 -2213.2208 -3391.5366 3391.5366
|
|
2570 0.28985382 -2213.2362 -2213.2362 -3391.5262 3391.5262
|
|
2580 0.84338735 -2213.2797 -2213.2797 -3384.0172 3384.0172
|
|
2590 0.39321119 -2213.3308 -2213.3308 -3377.8668 3377.8668
|
|
2600 0.038762082 -2213.3335 -2213.3335 -3381.3585 3381.3585
|
|
2610 0.016999244 -2213.3354 -2213.3354 -3384.0315 3384.0315
|
|
2620 0.00084955068 -2213.3356 -2213.3356 -3384.0579 3384.0579
|
|
2630 0.001088443 -2213.3363 -2213.3363 -3382.8626 3382.8626
|
|
2640 0.0030553708 -2213.3365 -2213.3365 -3383.7443 3383.7443
|
|
2650 0.00093162151 -2213.337 -2213.337 -3383.7507 3383.7507
|
|
2660 0.00032884233 -2213.3371 -2213.3371 -3383.4206 3383.4206
|
|
2670 0.001894289 -2213.3372 -2213.3372 -3383.3076 3383.3076
|
|
2680 0.0033277836 -2213.3374 -2213.3374 -3383.3405 3383.3405
|
|
2687 0.00088026818 -2213.3374 -2213.3374 -3383.4087 3383.4087
|
|
Loop time of 0.135641 on 1 procs for 137 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.21848619 -2213.33736317 -2213.3373674
|
|
Force two-norm initial, final = 0.704411 0.00538457
|
|
Force max component initial, final = 0.106027 0.000385627
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 137 137
|
|
|
|
Pair time (%) = 0.123737 (91.2242)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00120211 (0.886242)
|
|
Outpt time (%) = 0.000869036 (0.640689)
|
|
Other time (%) = 0.00983238 (7.24884)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2687 0 -2213.3374 -2213.3374 -3383.4148 3383.4148
|
|
2688 1.8903847e-08 -2213.3374 -2213.3374 -3383.4148 3383.4148
|
|
Loop time of 0.00211287 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373674 -2213.3373674 -2213.3373674
|
|
Force two-norm initial, final = 0.00538457 0.00538457
|
|
Force max component initial, final = 0.000385627 0.000385627
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185895 (87.9824)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.767321)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000237703 (11.2503)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2560 2388.4936 -2027.9002 -2027.9002 15257.446 -15257.446
|
|
2570 2397.9433 -2029.4677 -2029.4677 14774.602 -14774.602
|
|
2580 2391.4516 -2030.0708 -2030.0708 13585.461 -13585.461
|
|
2590 2347.5405 -2028.2768 -2028.2768 13172.655 -13172.655
|
|
2600 2335.735 -2028.6136 -2028.6136 13910.482 -13910.482
|
|
Loop time of 0.12076 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2335.735 -2028.6136 -2028.6136 13910.482 -13910.482
|
|
2622 2335.735 -2213.2971 -2213.2971 12658.902 -12658.902
|
|
Loop time of 0.0500629 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.61364179 -2213.28019217 -2213.29711701
|
|
Force two-norm initial, final = 68.8949 0.587493
|
|
Force max component initial, final = 7.09529 0.155851
|
|
Final line search alpha, max atom move = 0.0793543 0.0123674
|
|
Iterations, force evaluations = 22 42
|
|
|
|
Pair time (%) = 0.166397 (332.375)
|
|
Neigh time (%) = 0.00345993 (6.91117)
|
|
Comm time (%) = 0.000894785 (1.78732)
|
|
Outpt time (%) = 0.000328541 (0.656256)
|
|
Other time (%) = -0.121017 (-241.73)
|
|
|
|
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: 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
|
|
2610 0.038501586 -2213.2208 -2213.2208 -3391.5366 3391.5366
|
|
2620 0.29517111 -2213.2363 -2213.2363 -3391.4899 3391.4899
|
|
2630 0.79292448 -2213.2794 -2213.2794 -3384.3891 3384.3891
|
|
2640 0.40937593 -2213.3303 -2213.3303 -3377.6902 3377.6902
|
|
2650 0.00026914839 -2213.3335 -2213.3335 -3381.9826 3381.9826
|
|
2660 0.016801696 -2213.3345 -2213.3345 -3383.4858 3383.4858
|
|
2670 0.030433235 -2213.3356 -2213.3356 -3382.6553 3382.6553
|
|
2680 0.00086883933 -2213.3365 -2213.3365 -3383.0665 3383.0665
|
|
2690 0.0029000354 -2213.3367 -2213.3367 -3383.7931 3383.7931
|
|
2700 0.0010362308 -2213.3369 -2213.3369 -3383.445 3383.445
|
|
2710 0.0049463435 -2213.3371 -2213.3371 -3383.2517 3383.2517
|
|
2720 8.1880507e-05 -2213.3372 -2213.3372 -3383.3736 3383.3736
|
|
2730 0.00062272492 -2213.3373 -2213.3373 -3383.4303 3383.4303
|
|
2740 0.00013316373 -2213.3373 -2213.3373 -3383.401 3383.401
|
|
2750 6.6598857e-05 -2213.3373 -2213.3373 -3383.4002 3383.4002
|
|
2755 0.00018602952 -2213.3373 -2213.3373 -3383.4045 3383.4045
|
|
Loop time of 0.154318 on 1 procs for 155 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.21848619 -2213.33733819 -2213.33734063
|
|
Force two-norm initial, final = 0.704411 0.00794925
|
|
Force max component initial, final = 0.106027 0.000628065
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 155 155
|
|
|
|
Pair time (%) = 0.139796 (90.5897)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00132203 (0.856692)
|
|
Outpt time (%) = 0.00104809 (0.679174)
|
|
Other time (%) = 0.0121517 (7.87446)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2755 0 -2213.3373 -2213.3373 -3383.4058 3383.4058
|
|
2756 4.1200354e-08 -2213.3373 -2213.3373 -3383.4058 3383.4058
|
|
Loop time of 0.00212479 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734063 -2213.33734063 -2213.33734063
|
|
Force two-norm initial, final = 0.00794925 0.00794925
|
|
Force max component initial, final = 0.000628065 0.000628065
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190306 (89.5646)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.706912)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000206709 (9.72846)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2610 2384.1454 -2027.948 -2027.948 15219.15 -15219.15
|
|
2620 2391.2819 -2029.7016 -2029.7016 14695.246 -14695.246
|
|
2630 2382.6674 -2030.4898 -2030.4898 13482.85 -13482.85
|
|
2640 2336.9747 -2028.861 -2028.861 13065.007 -13065.007
|
|
2650 2325.2127 -2029.4158 -2029.4158 13801.21 -13801.21
|
|
Loop time of 0.121009 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2325.2127 -2029.4158 -2029.4158 13801.21 -13801.21
|
|
2670 2325.2127 -2213.2674 -2213.2674 12581.173 -12581.173
|
|
Loop time of 0.0435698 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.41575112 -2213.24889787 -2213.26741817
|
|
Force two-norm initial, final = 68.7534 0.613243
|
|
Force max component initial, final = 7.07645 0.0841646
|
|
Final line search alpha, max atom move = 0.0726548 0.00611496
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.1603 (367.916)
|
|
Neigh time (%) = 0.00350595 (8.04673)
|
|
Comm time (%) = 0.000852346 (1.95628)
|
|
Outpt time (%) = 0.000338078 (0.775945)
|
|
Other time (%) = -0.121427 (-278.695)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
|
|
2660 0.038420458 -2213.2208 -2213.2208 -3391.5369 3391.5369
|
|
2670 0.28289844 -2213.2361 -2213.2361 -3391.5697 3391.5697
|
|
2680 0.85278096 -2213.28 -2213.28 -3383.8957 3383.8957
|
|
2690 0.19440825 -2213.3295 -2213.3295 -3381.8387 3381.8387
|
|
2700 0.036541414 -2213.331 -2213.331 -3382.4734 3382.4734
|
|
2710 0.011449437 -2213.3332 -2213.3332 -3384.3394 3384.3394
|
|
2720 0.030965418 -2213.3343 -2213.3343 -3383.9668 3383.9668
|
|
2730 0.0007213117 -2213.335 -2213.335 -3383.0841 3383.0841
|
|
2740 0.0050998679 -2213.3353 -2213.3353 -3383.8029 3383.8029
|
|
2750 0.00033794591 -2213.3364 -2213.3364 -3383.8266 3383.8266
|
|
2760 0.00046304902 -2213.3366 -2213.3366 -3383.4329 3383.4329
|
|
2770 0.0037633887 -2213.3368 -2213.3368 -3383.3816 3383.3816
|
|
2780 0.0026865071 -2213.3373 -2213.3373 -3383.1535 3383.1535
|
|
2788 0.0013287252 -2213.3373 -2213.3373 -3383.404 3383.404
|
|
Loop time of 0.136842 on 1 procs for 138 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.21848619 -2213.33733463 -2213.33734111
|
|
Force two-norm initial, final = 0.704411 0.0076481
|
|
Force max component initial, final = 0.106027 0.000538147
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 138 138
|
|
|
|
Pair time (%) = 0.124695 (91.123)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00123072 (0.899371)
|
|
Outpt time (%) = 0.000868082 (0.634368)
|
|
Other time (%) = 0.0100486 (7.34323)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2788 0 -2213.3373 -2213.3373 -3383.4131 3383.4131
|
|
2789 3.8137788e-08 -2213.3373 -2213.3373 -3383.4131 3383.4131
|
|
Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734111 -2213.33734111 -2213.33734111
|
|
Force two-norm initial, final = 0.0076481 0.0076481
|
|
Force max component initial, final = 0.000538147 0.000538147
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00189996 (90.0045)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.813192)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000193834 (9.18229)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
|
|
2560 2383.8815 -2036.3159 -2036.3159 14440.241 -14440.241
|
|
2570 2377.7617 -2037.2229 -2037.2229 13761.07 -13761.07
|
|
2580 2281.2513 -2032.055 -2032.055 14922.04 -14922.04
|
|
2590 2279.0533 -2032.9481 -2032.9481 13609.846 -13609.846
|
|
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
|
|
Loop time of 0.124195 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
|
|
2623 2203.5753 -2213.3129 -2213.3129 11749.262 -11749.262
|
|
Loop time of 0.0639169 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.76027686 -2213.29229023 -2213.31286579
|
|
Force two-norm initial, final = 69.4409 0.558311
|
|
Force max component initial, final = 5.78926 0.0508449
|
|
Final line search alpha, max atom move = 0.0827799 0.00420893
|
|
Iterations, force evaluations = 23 56
|
|
|
|
Pair time (%) = 0.183165 (286.567)
|
|
Neigh time (%) = 0.00373125 (5.83766)
|
|
Comm time (%) = 0.00103068 (1.61254)
|
|
Outpt time (%) = 0.000330687 (0.517369)
|
|
Other time (%) = -0.124341 (-194.535)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.3 -2213.3 -3387.6226 3387.6226
|
|
2610 0.021961069 -2213.3013 -2213.3013 -3387.4901 3387.4901
|
|
2620 0.16199633 -2213.3097 -2213.3097 -3385.9836 3385.9836
|
|
2630 0.34866892 -2213.3286 -2213.3286 -3381.7043 3381.7043
|
|
2640 0.042184673 -2213.3321 -2213.3321 -3383.1254 3383.1254
|
|
2650 0.017936621 -2213.3331 -2213.3331 -3383.6324 3383.6324
|
|
2660 0.04957513 -2213.3356 -2213.3356 -3382.6263 3382.6263
|
|
2670 0.00066960525 -2213.3362 -2213.3362 -3383.6494 3383.6494
|
|
2680 0.0002010626 -2213.3363 -2213.3363 -3383.4759 3383.4759
|
|
2690 0.0029070953 -2213.3365 -2213.3365 -3383.5287 3383.5287
|
|
2700 0.010579016 -2213.3371 -2213.3371 -3383.4637 3383.4637
|
|
2710 0.00010556534 -2213.3373 -2213.3373 -3383.4342 3383.4342
|
|
2720 4.017311e-05 -2213.3373 -2213.3373 -3383.3894 3383.3894
|
|
2730 0.00041027669 -2213.3373 -2213.3373 -3383.398 3383.398
|
|
Loop time of 0.130638 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29999413 -2213.33731602 -2213.33732053
|
|
Force two-norm initial, final = 0.532617 0.00985588
|
|
Force max component initial, final = 0.0661111 0.000931893
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.119609 (91.5574)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0010705 (0.81944)
|
|
Outpt time (%) = 0.000801802 (0.613759)
|
|
Other time (%) = 0.00915694 (7.00941)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2730 0 -2213.3373 -2213.3373 -3383.4008 3383.4008
|
|
2731 6.3334398e-08 -2213.3373 -2213.3373 -3383.4008 3383.4008
|
|
Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732053 -2213.33732053 -2213.33732053
|
|
Force two-norm initial, final = 0.00985588 0.00985588
|
|
Force max component initial, final = 0.000931893 0.000931893
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0019362 (90.4746)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.735294)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000188112 (8.79011)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2610 2390.5484 -2027.8819 -2027.8819 15274.824 -15274.824
|
|
2620 2402.5912 -2029.3501 -2029.3501 14823.775 -14823.775
|
|
2630 2399.5313 -2029.7853 -2029.7853 13673.662 -13673.662
|
|
2640 2359.912 -2027.7585 -2027.7585 13303.975 -13303.975
|
|
2650 2352.5671 -2027.7624 -2027.7624 14093.987 -14093.987
|
|
Loop time of 0.123201 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2352.5671 -2027.7624 -2027.7624 14093.987 -14093.987
|
|
2671 2352.5671 -2213.2666 -2213.2666 12765.573 -12765.573
|
|
Loop time of 0.048064 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.76241038 -2213.25376533 -2213.26663662
|
|
Force two-norm initial, final = 69.0807 0.382699
|
|
Force max component initial, final = 7.11891 0.0337523
|
|
Final line search alpha, max atom move = 0.0577787 0.00195016
|
|
Iterations, force evaluations = 21 39
|
|
|
|
Pair time (%) = 0.166895 (347.235)
|
|
Neigh time (%) = 0.00348949 (7.2601)
|
|
Comm time (%) = 0.000886679 (1.84479)
|
|
Outpt time (%) = 0.000329733 (0.686029)
|
|
Other time (%) = -0.123537 (-257.026)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.3 -2213.3 -3387.6226 3387.6226
|
|
2660 0.021912658 -2213.3013 -2213.3013 -3387.4904 3387.4904
|
|
2670 0.15151247 -2213.3096 -2213.3096 -3386.0747 3386.0747
|
|
2680 0.3721365 -2213.3284 -2213.3284 -3381.6339 3381.6339
|
|
2690 0.11260034 -2213.3309 -2213.3309 -3382.4413 3382.4413
|
|
2700 8.8948517e-05 -2213.333 -2213.333 -3383.5961 3383.5961
|
|
2710 0.013946361 -2213.3338 -2213.3338 -3383.2651 3383.2651
|
|
2720 0.048402731 -2213.3368 -2213.3368 -3383.1603 3383.1603
|
|
2730 7.2584606e-05 -2213.337 -2213.337 -3383.4915 3383.4915
|
|
2740 0.0017494553 -2213.3371 -2213.3371 -3383.4017 3383.4017
|
|
2750 0.0037906335 -2213.3373 -2213.3373 -3383.2965 3383.2965
|
|
2760 0.00010459873 -2213.3373 -2213.3373 -3383.384 3383.384
|
|
2770 4.586215e-05 -2213.3373 -2213.3373 -3383.3941 3383.3941
|
|
2780 0.00035880122 -2213.3374 -2213.3374 -3383.3891 3383.3891
|
|
2789 1.0915084e-05 -2213.3374 -2213.3374 -3383.3964 3383.3964
|
|
Loop time of 0.139734 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29999413 -2213.33737702 -2213.33737726
|
|
Force two-norm initial, final = 0.532617 0.00427582
|
|
Force max component initial, final = 0.0661111 0.000357166
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.12641 (90.4649)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00124264 (0.889288)
|
|
Outpt time (%) = 0.00123429 (0.883316)
|
|
Other time (%) = 0.0108469 (7.7625)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2789 0 -2213.3374 -2213.3374 -3383.3964 3383.3964
|
|
2790 1.1920338e-08 -2213.3374 -2213.3374 -3383.3964 3383.3964
|
|
Loop time of 0.00236702 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737726 -2213.33737726 -2213.33737726
|
|
Force two-norm initial, final = 0.00427582 0.00427582
|
|
Force max component initial, final = 0.000357166 0.000357166
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00207615 (87.7115)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 2.21729e-05 (0.936745)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000268698 (11.3517)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2660 2394.1745 -2027.8414 -2027.8414 15306.873 -15306.873
|
|
2670 2408.0038 -2029.1555 -2029.1555 14888.874 -14888.874
|
|
2680 2406.6817 -2029.443 -2029.443 13756.99 -13756.99
|
|
2690 2368.7607 -2027.2814 -2027.2814 13393.14 -13393.14
|
|
2700 2361.9296 -2027.0919 -2027.0919 14191.092 -14191.092
|
|
Loop time of 0.123314 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2361.9296 -2027.0919 -2027.0919 14191.092 -14191.092
|
|
2722 2361.9296 -2213.3094 -2213.3094 12834.699 -12834.699
|
|
Loop time of 0.0527229 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.09190931 -2213.29540775 -2213.30941025
|
|
Force two-norm initial, final = 69.2002 0.328645
|
|
Force max component initial, final = 7.13475 0.0555676
|
|
Final line search alpha, max atom move = 0.0526184 0.00292388
|
|
Iterations, force evaluations = 22 44
|
|
|
|
Pair time (%) = 0.171623 (325.519)
|
|
Neigh time (%) = 0.00341535 (6.47791)
|
|
Comm time (%) = 0.0010066 (1.90923)
|
|
Outpt time (%) = 0.000334024 (0.633547)
|
|
Other time (%) = -0.123656 (-234.54)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3 -2213.3 -3387.6226 3387.6226
|
|
2710 0.021893325 -2213.3013 -2213.3013 -3387.4905 3387.4905
|
|
2720 0.15261602 -2213.3096 -2213.3096 -3386.0667 3386.0667
|
|
2730 0.38417693 -2213.3287 -2213.3287 -3381.5552 3381.5552
|
|
2740 0.042207238 -2213.3321 -2213.3321 -3383.0607 3383.0607
|
|
2750 0.0054849133 -2213.3336 -2213.3336 -3383.9324 3383.9324
|
|
2760 0.011520935 -2213.3361 -2213.3361 -3383.4124 3383.4124
|
|
2770 0.0012269473 -2213.3362 -2213.3362 -3383.6132 3383.6132
|
|
2780 0.0071298185 -2213.3366 -2213.3366 -3383.467 3383.467
|
|
2790 0.00090798784 -2213.337 -2213.337 -3383.9515 3383.9515
|
|
2800 0.0015805763 -2213.3373 -2213.3373 -3383.4468 3383.4468
|
|
2810 0.00023311502 -2213.3373 -2213.3373 -3383.3931 3383.3931
|
|
2820 0.0007984469 -2213.3373 -2213.3373 -3383.4483 3383.4483
|
|
2822 0.0009304784 -2213.3374 -2213.3374 -3383.4229 3383.4229
|
|
Loop time of 0.124901 on 1 procs for 122 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29999413 -2213.33735458 -2213.33736113
|
|
Force two-norm initial, final = 0.532617 0.00709815
|
|
Force max component initial, final = 0.0661111 0.000642012
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 122 122
|
|
|
|
Pair time (%) = 0.111988 (89.661)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0010097 (0.808402)
|
|
Outpt time (%) = 0.000878096 (0.703033)
|
|
Other time (%) = 0.0110257 (8.82752)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2822 0 -2213.3374 -2213.3374 -3383.4293 3383.4293
|
|
2823 3.285026e-08 -2213.3374 -2213.3374 -3383.4293 3383.4293
|
|
Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736113 -2213.33736113 -2213.33736113
|
|
Force two-norm initial, final = 0.00709815 0.00709815
|
|
Force max component initial, final = 0.000642012 0.000642012
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193286 (87.577)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.712974)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000258446 (11.7101)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
|
|
2610 2269.8271 -2033.226 -2033.226 11579.971 -11579.971
|
|
2620 2298.4481 -2035.0279 -2035.0279 13159.899 -13159.899
|
|
2630 2304.2756 -2035.2279 -2035.2279 14820.266 -14820.266
|
|
2640 2290.7793 -2034.0549 -2034.0549 15928.458 -15928.458
|
|
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
|
|
Loop time of 0.122406 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
|
|
2672 2336.1648 -2213.2839 -2213.2839 12657.598 -12657.598
|
|
Loop time of 0.061218 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2036.70135517 -2213.27613075 -2213.28389721
|
|
Force two-norm initial, final = 68.2911 0.392792
|
|
Force max component initial, final = 5.37245 0.0302612
|
|
Final line search alpha, max atom move = 0.0625 0.00189133
|
|
Iterations, force evaluations = 22 52
|
|
|
|
Pair time (%) = 0.179651 (293.46)
|
|
Neigh time (%) = 0.00288486 (4.71244)
|
|
Comm time (%) = 0.00102401 (1.67272)
|
|
Outpt time (%) = 0.000351191 (0.573672)
|
|
Other time (%) = -0.122693 (-200.419)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.3129 -2213.3129 -3385.0411 3385.0411
|
|
2660 0.024035206 -2213.3143 -2213.3143 -3385.0427 3385.0427
|
|
2670 0.15529892 -2213.3226 -2213.3226 -3384.611 3384.611
|
|
2680 0.16987767 -2213.3294 -2213.3294 -3381.3818 3381.3818
|
|
2690 0.12929563 -2213.3342 -2213.3342 -3383.5537 3383.5537
|
|
2700 0.023461903 -2213.3357 -2213.3357 -3383.1117 3383.1117
|
|
2710 0.0016618437 -2213.3361 -2213.3361 -3382.9554 3382.9554
|
|
2720 0.0030987262 -2213.3369 -2213.3369 -3383.5312 3383.5312
|
|
2730 0.00046588491 -2213.337 -2213.337 -3383.3402 3383.3402
|
|
2740 0.0022021738 -2213.3371 -2213.3371 -3383.406 3383.406
|
|
2750 0.0079319029 -2213.3372 -2213.3372 -3383.1653 3383.1653
|
|
2760 0.0009643137 -2213.3373 -2213.3373 -3383.4244 3383.4244
|
|
2770 9.3965205e-05 -2213.3374 -2213.3374 -3383.4111 3383.4111
|
|
2780 0.00037824299 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
2783 0.00041520205 -2213.3374 -2213.3374 -3383.3793 3383.3793
|
|
Loop time of 0.133409 on 1 procs for 133 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31286579 -2213.33737427 -2213.33737715
|
|
Force two-norm initial, final = 0.558311 0.00581398
|
|
Force max component initial, final = 0.0508449 0.000414199
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 133 133
|
|
|
|
Pair time (%) = 0.122176 (91.5803)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00117016 (0.877121)
|
|
Outpt time (%) = 0.000901699 (0.675891)
|
|
Other time (%) = 0.00916076 (6.86667)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2783 0 -2213.3374 -2213.3374 -3383.3821 3383.3821
|
|
2784 2.2039234e-08 -2213.3374 -2213.3374 -3383.3821 3383.3821
|
|
Loop time of 0.00211215 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737715 -2213.33737715 -2213.33737715
|
|
Force two-norm initial, final = 0.00581398 0.00581398
|
|
Force max component initial, final = 0.000414199 0.000414199
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190592 (90.2359)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.857885)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000188112 (8.9062)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2660 2404.2963 -2027.7248 -2027.7248 15396.977 -15396.977
|
|
2670 2421.9862 -2028.6168 -2028.6168 15061.923 -15061.923
|
|
2680 2424.0663 -2028.5507 -2028.5507 13962.664 -13962.664
|
|
2690 2389.1857 -2026.1079 -2026.1079 13593.949 -13593.949
|
|
2700 2381.8872 -2025.4959 -2025.4959 14393.28 -14393.28
|
|
Loop time of 0.121127 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2381.8872 -2025.4959 -2025.4959 14393.28 -14393.28
|
|
2720 2381.8872 -2213.2586 -2213.2586 12967.528 -12967.528
|
|
Loop time of 0.04193 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.49593744 -2213.24166785 -2213.25858293
|
|
Force two-norm initial, final = 69.4664 1.04924
|
|
Force max component initial, final = 7.17047 0.121916
|
|
Final line search alpha, max atom move = 0.0288012 0.00351133
|
|
Iterations, force evaluations = 20 33
|
|
|
|
Pair time (%) = 0.158769 (378.654)
|
|
Neigh time (%) = 0.00352025 (8.39555)
|
|
Comm time (%) = 0.000819683 (1.95489)
|
|
Outpt time (%) = 0.000380754 (0.908073)
|
|
Other time (%) = -0.12156 (-289.912)
|
|
|
|
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: 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3129 -2213.3129 -3385.0411 3385.0411
|
|
2710 0.024256979 -2213.3143 -2213.3143 -3385.0416 3385.0416
|
|
2720 0.17721054 -2213.3228 -2213.3228 -3384.427 3384.427
|
|
2730 0.16041024 -2213.329 -2213.329 -3381.2244 3381.2244
|
|
2740 0.00014343209 -2213.3331 -2213.3331 -3383.512 3383.512
|
|
2750 0.011876984 -2213.3338 -2213.3338 -3384.0087 3384.0087
|
|
2760 0.037843278 -2213.3359 -2213.3359 -3383.4477 3383.4477
|
|
2770 0.0012568736 -2213.3363 -2213.3363 -3383.246 3383.246
|
|
2780 0.00024756113 -2213.3364 -2213.3364 -3383.5885 3383.5885
|
|
2790 0.0024223774 -2213.3366 -2213.3366 -3383.3603 3383.3603
|
|
2800 0.0092115919 -2213.3371 -2213.3371 -3383.1355 3383.1355
|
|
2810 0.00021314572 -2213.3373 -2213.3373 -3383.3854 3383.3854
|
|
2820 3.6854929e-05 -2213.3373 -2213.3373 -3383.4246 3383.4246
|
|
2830 0.0003416464 -2213.3373 -2213.3373 -3383.4015 3383.4015
|
|
2840 0.00094983795 -2213.3374 -2213.3374 -3383.4172 3383.4172
|
|
2850 6.7923473e-05 -2213.3374 -2213.3374 -3383.3883 3383.3883
|
|
Loop time of 0.14847 on 1 procs for 150 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31286579 -2213.33738297 -2213.3373834
|
|
Force two-norm initial, final = 0.558311 0.00350102
|
|
Force max component initial, final = 0.0508449 0.000319518
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 150 150
|
|
|
|
Pair time (%) = 0.135331 (91.1502)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00123358 (0.83086)
|
|
Outpt time (%) = 0.000940084 (0.633182)
|
|
Other time (%) = 0.0109656 (7.38573)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3374 -2213.3374 -3383.3887 3383.3887
|
|
2851 7.9916871e-09 -2213.3374 -2213.3374 -3383.3887 3383.3887
|
|
Loop time of 0.0021069 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373834 -2213.3373834 -2213.3373834
|
|
Force two-norm initial, final = 0.00350102 0.00350102
|
|
Force max component initial, final = 0.000319518 0.000319518
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190592 (90.4606)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.80344)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000184059 (8.736)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2710 2401.3262 -2027.7597 -2027.7597 15370.423 -15370.423
|
|
2720 2418.086 -2028.774 -2028.774 15012.71 -15012.71
|
|
2730 2419.4182 -2028.8011 -2028.8011 13907.084 -13907.084
|
|
2740 2383.9067 -2026.4245 -2026.4245 13543.189 -13543.189
|
|
2750 2377.0068 -2025.918 -2025.918 14344.974 -14344.974
|
|
Loop time of 0.125927 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2377.0068 -2025.918 -2025.918 14344.974 -14344.974
|
|
2770 2377.0068 -2213.2899 -2213.2899 12933.955 -12933.955
|
|
Loop time of 0.0444009 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.91802084 -2213.27110679 -2213.28989121
|
|
Force two-norm initial, final = 69.3992 0.423421
|
|
Force max component initial, final = 7.16136 0.0519814
|
|
Final line search alpha, max atom move = 0.0625 0.00324884
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.165758 (373.322)
|
|
Neigh time (%) = 0.00350165 (7.88644)
|
|
Comm time (%) = 0.00114942 (2.58872)
|
|
Outpt time (%) = 0.000332355 (0.748533)
|
|
Other time (%) = -0.126341 (-284.546)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.3129 -2213.3129 -3385.0411 3385.0411
|
|
2760 0.023975557 -2213.3143 -2213.3143 -3385.043 3385.043
|
|
2770 0.15154705 -2213.3225 -2213.3225 -3384.6423 3384.6423
|
|
2780 0.18078731 -2213.3297 -2213.3297 -3381.4732 3381.4732
|
|
2790 0.055777322 -2213.3331 -2213.3331 -3382.2226 3382.2226
|
|
2800 0.046619357 -2213.3348 -2213.3348 -3382.8511 3382.8511
|
|
2810 0.010608082 -2213.3354 -2213.3354 -3383.3154 3383.3154
|
|
2820 0.014133412 -2213.3357 -2213.3357 -3382.7382 3382.7382
|
|
2830 0.00010907666 -2213.3366 -2213.3366 -3382.9694 3382.9694
|
|
2840 3.1952114e-05 -2213.3368 -2213.3368 -3383.5589 3383.5589
|
|
2850 0.0008285273 -2213.3368 -2213.3368 -3383.4027 3383.4027
|
|
2860 0.0044814414 -2213.3371 -2213.3371 -3383.4827 3383.4827
|
|
2870 1.7508188e-05 -2213.3373 -2213.3373 -3383.3143 3383.3143
|
|
2880 1.4670102e-05 -2213.3373 -2213.3373 -3383.4319 3383.4319
|
|
2890 9.7619561e-05 -2213.3373 -2213.3373 -3383.3771 3383.3771
|
|
2899 0.00054675532 -2213.3374 -2213.3374 -3383.397 3383.397
|
|
Loop time of 0.153258 on 1 procs for 149 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31286579 -2213.33736041 -2213.33736622
|
|
Force two-norm initial, final = 0.558311 0.00573709
|
|
Force max component initial, final = 0.0508449 0.000373708
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 149 149
|
|
|
|
Pair time (%) = 0.13971 (91.1602)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00122857 (0.801635)
|
|
Outpt time (%) = 0.00103569 (0.675782)
|
|
Other time (%) = 0.0112834 (7.36235)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2899 0 -2213.3374 -2213.3374 -3383.4008 3383.4008
|
|
2900 2.1460125e-08 -2213.3374 -2213.3374 -3383.4008 3383.4008
|
|
Loop time of 0.00238585 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736622 -2213.33736622 -2213.33736622
|
|
Force two-norm initial, final = 0.00573709 0.00573709
|
|
Force max component initial, final = 0.000373708 0.000373708
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00215602 (90.3667)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.69951)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000213146 (8.93375)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
|
|
2660 2339.5553 -2036.8276 -2036.8276 14828.088 -14828.088
|
|
2670 2339.2286 -2036.6364 -2036.6364 16046.794 -16046.794
|
|
2680 2401.026 -2040.4986 -2040.4986 16316.14 -16316.14
|
|
2690 2335.5768 -2035.94 -2035.94 14970.418 -14970.418
|
|
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
|
|
Loop time of 0.12285 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
|
|
2723 2322.0759 -2213.3146 -2213.3146 12574.215 -12574.215
|
|
Loop time of 0.0590401 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2034.75746231 -2213.29750171 -2213.31461564
|
|
Force two-norm initial, final = 70.7891 0.54292
|
|
Force max component initial, final = 7.1913 0.068995
|
|
Final line search alpha, max atom move = 0.119149 0.00822069
|
|
Iterations, force evaluations = 23 51
|
|
|
|
Pair time (%) = 0.177329 (300.353)
|
|
Neigh time (%) = 0.00367332 (6.22173)
|
|
Comm time (%) = 0.000970364 (1.64357)
|
|
Outpt time (%) = 0.000332117 (0.562528)
|
|
Other time (%) = -0.123264 (-208.781)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.2839 -2213.2839 -3387.3381 3387.3381
|
|
2710 0.011907654 -2213.2846 -2213.2846 -3387.3734 3387.3734
|
|
2720 0.094796429 -2213.2893 -2213.2893 -3387.3286 3387.3286
|
|
2730 0.35264359 -2213.3097 -2213.3097 -3383.4963 3383.4963
|
|
2740 0.058491897 -2213.3316 -2213.3316 -3383.6374 3383.6374
|
|
2750 9.3899709e-05 -2213.3323 -2213.3323 -3383.8518 3383.8518
|
|
2760 0.0083465617 -2213.3328 -2213.3328 -3383.9112 3383.9112
|
|
2770 0.03673068 -2213.3349 -2213.3349 -3383.3234 3383.3234
|
|
2780 2.7623103e-05 -2213.3367 -2213.3367 -3383.4184 3383.4184
|
|
2790 0.0021520136 -2213.3369 -2213.3369 -3383.3923 3383.3923
|
|
2800 0.00030655497 -2213.3372 -2213.3372 -3383.4107 3383.4107
|
|
2810 0.00022771938 -2213.3372 -2213.3372 -3383.4155 3383.4155
|
|
2820 0.0011179353 -2213.3373 -2213.3373 -3383.4034 3383.4034
|
|
2828 0.00048234964 -2213.3373 -2213.3373 -3383.3961 3383.3961
|
|
Loop time of 0.128531 on 1 procs for 128 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28389721 -2213.3373206 -2213.33732571
|
|
Force two-norm initial, final = 0.392792 0.0087732
|
|
Force max component initial, final = 0.0302612 0.000670899
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 128 128
|
|
|
|
Pair time (%) = 0.118042 (91.8393)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00105 (0.81692)
|
|
Outpt time (%) = 0.000803232 (0.624933)
|
|
Other time (%) = 0.00863576 (6.71882)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2828 0 -2213.3373 -2213.3373 -3383.3994 3383.3994
|
|
2829 5.0183967e-08 -2213.3373 -2213.3373 -3383.3994 3383.3994
|
|
Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732571 -2213.33732571 -2213.33732571
|
|
Force two-norm initial, final = 0.0087732 0.0087732
|
|
Force max component initial, final = 0.000670899 0.000670899
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193095 (90.2295)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.802139)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000191927 (8.96836)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2710 2404.2769 -2027.7274 -2027.7274 15396.403 -15396.403
|
|
2720 2422.6738 -2028.6146 -2028.6146 15067.16 -15067.16
|
|
2730 2425.6625 -2028.512 -2028.512 13979.376 -13979.376
|
|
2740 2391.8171 -2026.0104 -2026.0104 13623.812 -13623.812
|
|
2750 2385.682 -2025.3264 -2025.3264 14436.22 -14436.22
|
|
Loop time of 0.123418 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2385.682 -2025.3264 -2025.3264 14436.22 -14436.22
|
|
2771 2385.682 -2213.2503 -2213.2503 13001.339 -13001.339
|
|
Loop time of 0.043509 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.32643618 -2213.23475424 -2213.25025365
|
|
Force two-norm initial, final = 69.5062 0.860195
|
|
Force max component initial, final = 7.1754 0.121135
|
|
Final line search alpha, max atom move = 0.0583136 0.00706382
|
|
Iterations, force evaluations = 21 34
|
|
|
|
Pair time (%) = 0.162332 (373.099)
|
|
Neigh time (%) = 0.0037334 (8.58074)
|
|
Comm time (%) = 0.000841379 (1.9338)
|
|
Outpt time (%) = 0.000331163 (0.761138)
|
|
Other time (%) = -0.123729 (-284.375)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.2839 -2213.2839 -3387.3381 3387.3381
|
|
2760 0.011882408 -2213.2846 -2213.2846 -3387.3735 3387.3735
|
|
2770 0.091157521 -2213.2892 -2213.2892 -3387.3535 3387.3535
|
|
2780 0.38082084 -2213.3102 -2213.3102 -3383.2567 3383.2567
|
|
2790 0.31389351 -2213.3341 -2213.3341 -3381.2733 3381.2733
|
|
2800 0.00049706754 -2213.3346 -2213.3346 -3383.4822 3383.4822
|
|
2810 0.008427959 -2213.3351 -2213.3351 -3383.7627 3383.7627
|
|
2820 0.0012545703 -2213.336 -2213.336 -3383.4781 3383.4781
|
|
2830 0.0080703522 -2213.3364 -2213.3364 -3383.51 3383.51
|
|
2840 0.014433762 -2213.337 -2213.337 -3383.3089 3383.3089
|
|
2850 0.0006194293 -2213.337 -2213.337 -3383.4332 3383.4332
|
|
2860 0.0039014495 -2213.3373 -2213.3373 -3383.4148 3383.4148
|
|
2865 0.00024216472 -2213.3373 -2213.3373 -3383.3982 3383.3982
|
|
Loop time of 0.116173 on 1 procs for 115 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28389721 -2213.33733436 -2213.33733892
|
|
Force two-norm initial, final = 0.392792 0.00967601
|
|
Force max component initial, final = 0.0302612 0.000654511
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 115 115
|
|
|
|
Pair time (%) = 0.105261 (90.6072)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00103307 (0.889249)
|
|
Outpt time (%) = 0.000757694 (0.652212)
|
|
Other time (%) = 0.00912118 (7.85137)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2865 0 -2213.3373 -2213.3373 -3383.3999 3383.3999
|
|
2866 6.1043734e-08 -2213.3373 -2213.3373 -3383.3999 3383.3999
|
|
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 =
|
|
-2213.33733892 -2213.33733892 -2213.33733892
|
|
Force two-norm initial, final = 0.00967601 0.00967601
|
|
Force max component initial, final = 0.000654511 0.000654511
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193095 (89.899)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.754801)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000200748 (9.34621)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2760 2403.6127 -2027.7353 -2027.7353 15390.441 -15390.441
|
|
2770 2421.8529 -2028.6495 -2028.6495 15056.551 -15056.551
|
|
2780 2424.7642 -2028.565 -2028.565 13968.355 -13968.355
|
|
2790 2390.9149 -2026.0725 -2026.0725 13615.454 -13615.454
|
|
2800 2385.0747 -2025.403 -2025.403 14430.703 -14430.703
|
|
Loop time of 0.123265 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2385.0747 -2025.403 -2025.403 14430.703 -14430.703
|
|
2821 2385.0747 -2213.3077 -2213.3077 12994.159 -12994.159
|
|
Loop time of 0.0472381 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.40295399 -2213.29596924 -2213.30765824
|
|
Force two-norm initial, final = 69.4958 0.32996
|
|
Force max component initial, final = 7.17393 0.063675
|
|
Final line search alpha, max atom move = 0.0625 0.00397969
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.166053 (351.522)
|
|
Neigh time (%) = 0.0036521 (7.73125)
|
|
Comm time (%) = 0.000877857 (1.85837)
|
|
Outpt time (%) = 0.000331163 (0.701051)
|
|
Other time (%) = -0.123676 (-261.813)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.2839 -2213.2839 -3387.3381 3387.3381
|
|
2810 0.011817347 -2213.2846 -2213.2846 -3387.3737 3387.3737
|
|
2820 0.081903413 -2213.2891 -2213.2891 -3387.4167 3387.4167
|
|
2830 0.39546706 -2213.3099 -2213.3099 -3383.213 3383.213
|
|
2840 0.16855161 -2213.3325 -2213.3325 -3382.9658 3382.9658
|
|
2850 0.012755922 -2213.3334 -2213.3334 -3383.4801 3383.4801
|
|
2860 0.011135494 -2213.335 -2213.335 -3383.7141 3383.7141
|
|
2870 0.0024411396 -2213.3352 -2213.3352 -3383.6344 3383.6344
|
|
2880 0.012231643 -2213.3358 -2213.3358 -3383.4381 3383.4381
|
|
2890 0.012922078 -2213.3368 -2213.3368 -3383.0541 3383.0541
|
|
2900 9.0825278e-06 -2213.3372 -2213.3372 -3383.3482 3383.3482
|
|
2910 0.00058133108 -2213.3372 -2213.3372 -3383.3996 3383.3996
|
|
2920 0.0011229929 -2213.3373 -2213.3373 -3383.3386 3383.3386
|
|
2926 8.5384093e-05 -2213.3373 -2213.3373 -3383.4 3383.4
|
|
Loop time of 0.127387 on 1 procs for 126 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28389721 -2213.33732317 -2213.33732469
|
|
Force two-norm initial, final = 0.392792 0.00906573
|
|
Force max component initial, final = 0.0302612 0.000604721
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 126 126
|
|
|
|
Pair time (%) = 0.116087 (91.1295)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00102568 (0.805166)
|
|
Outpt time (%) = 0.000818729 (0.64271)
|
|
Other time (%) = 0.00945544 (7.42261)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2926 0 -2213.3373 -2213.3373 -3383.4006 3383.4006
|
|
2927 5.3586334e-08 -2213.3373 -2213.3373 -3383.4006 3383.4006
|
|
Loop time of 0.00215888 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732469 -2213.33732469 -2213.33732469
|
|
Force two-norm initial, final = 0.00906573 0.00906573
|
|
Force max component initial, final = 0.000604721 0.000604721
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00193191 (89.4865)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.828272)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000209093 (9.68526)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
|
|
2710 2386.8706 -2038.6868 -2038.6868 14802.349 -14802.349
|
|
2720 2374.7833 -2037.4682 -2037.4682 15908.053 -15908.053
|
|
2730 2327.7047 -2033.871 -2033.871 15242.355 -15242.355
|
|
2740 2354.8984 -2035.0375 -2035.0375 15163.139 -15163.139
|
|
2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66
|
|
Loop time of 0.121225 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66
|
|
2773 2377.6081 -2213.3254 -2213.3254 12944.956 -12944.956
|
|
Loop time of 0.0626838 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2035.75431384 -2213.31207733 -2213.32544957
|
|
Force two-norm initial, final = 67.5201 0.452591
|
|
Force max component initial, final = 6.17344 0.0407889
|
|
Final line search alpha, max atom move = 0.050699 0.00206796
|
|
Iterations, force evaluations = 23 55
|
|
|
|
Pair time (%) = 0.179192 (285.866)
|
|
Neigh time (%) = 0.00351095 (5.60105)
|
|
Comm time (%) = 0.00100613 (1.60508)
|
|
Outpt time (%) = 0.000416756 (0.664854)
|
|
Other time (%) = -0.121442 (-193.737)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.3146 -2213.3146 -3373.9585 3373.9585
|
|
2760 0.022197997 -2213.3159 -2213.3159 -3375.6982 3375.6982
|
|
2770 0.10440112 -2213.3215 -2213.3215 -3387.7894 3387.7894
|
|
2780 0.13109359 -2213.3271 -2213.3271 -3374.372 3374.372
|
|
2790 0.18400267 -2213.3351 -2213.3351 -3380.5893 3380.5893
|
|
2800 0.021884064 -2213.3355 -2213.3355 -3386.099 3386.099
|
|
2810 0.0055912426 -2213.3358 -2213.3358 -3383.2242 3383.2242
|
|
2820 0.012146331 -2213.3364 -2213.3364 -3385.9398 3385.9398
|
|
2830 0.040288279 -2213.3369 -2213.3369 -3381.0405 3381.0405
|
|
2840 0.00012049675 -2213.3372 -2213.3372 -3383.9107 3383.9107
|
|
2850 0.00039442542 -2213.3373 -2213.3373 -3383.0638 3383.0638
|
|
2860 0.00024804042 -2213.3373 -2213.3373 -3383.5925 3383.5925
|
|
2870 6.33854e-05 -2213.3373 -2213.3373 -3383.3058 3383.3058
|
|
2880 0.00025904429 -2213.3373 -2213.3373 -3383.4631 3383.4631
|
|
2890 0.0017789219 -2213.3374 -2213.3374 -3383.1714 3383.1714
|
|
2893 0.00081046055 -2213.3374 -2213.3374 -3383.3467 3383.3467
|
|
Loop time of 0.142271 on 1 procs for 143 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31461564 -2213.33736905 -2213.33738195
|
|
Force two-norm initial, final = 0.54292 0.00779126
|
|
Force max component initial, final = 0.068995 0.00052286
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 143 143
|
|
|
|
Pair time (%) = 0.129781 (91.2208)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00123048 (0.864883)
|
|
Outpt time (%) = 0.000943422 (0.663116)
|
|
Other time (%) = 0.0103164 (7.25121)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2893 0 -2213.3374 -2213.3374 -3383.3523 3383.3523
|
|
2894 3.9578921e-08 -2213.3374 -2213.3374 -3383.3523 3383.3523
|
|
Loop time of 0.00211 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738195 -2213.33738195 -2213.33738195
|
|
Force two-norm initial, final = 0.00779126 0.00779126
|
|
Force max component initial, final = 0.00052286 0.00052286
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190401 (90.2373)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.768362)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000189781 (8.99435)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2760 2411.5849 -2027.6509 -2027.6509 15460.12 -15460.12
|
|
2770 2435.3865 -2028.213 -2028.213 15212.592 -15212.592
|
|
2780 2444.6853 -2027.7167 -2027.7167 14194.41 -14194.41
|
|
2790 2418.0533 -2024.7659 -2024.7659 13896.205 -13896.205
|
|
2800 2417.6407 -2023.4358 -2023.4358 14780.418 -14780.418
|
|
Loop time of 0.121149 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2417.6407 -2023.4358 -2023.4358 14780.418 -14780.418
|
|
2822 2417.6407 -2213.2914 -2213.2914 13221.438 -13221.438
|
|
Loop time of 0.050281 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2023.43582813 -2213.27602783 -2213.29142085
|
|
Force two-norm initial, final = 69.8743 0.498739
|
|
Force max component initial, final = 7.22279 0.0970619
|
|
Final line search alpha, max atom move = 0.100606 0.00976505
|
|
Iterations, force evaluations = 22 42
|
|
|
|
Pair time (%) = 0.167004 (332.141)
|
|
Neigh time (%) = 0.00346184 (6.88498)
|
|
Comm time (%) = 0.000946283 (1.88199)
|
|
Outpt time (%) = 0.000329733 (0.65578)
|
|
Other time (%) = -0.121461 (-241.564)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.3146 -2213.3146 -3373.9585 3373.9585
|
|
2810 0.022225844 -2213.3159 -2213.3159 -3375.6987 3375.6987
|
|
2820 0.10278378 -2213.3214 -2213.3214 -3387.8279 3387.8279
|
|
2830 0.14027127 -2213.327 -2213.327 -3374.4756 3374.4756
|
|
2840 0.21596471 -2213.3352 -2213.3352 -3380.8743 3380.8743
|
|
2850 3.3424764e-05 -2213.3357 -2213.3357 -3384.5141 3384.5141
|
|
2860 0.0029837615 -2213.3359 -2213.3359 -3383.3918 3383.3918
|
|
2870 0.012534745 -2213.3365 -2213.3365 -3384.1257 3384.1257
|
|
2880 1.9919858e-05 -2213.3372 -2213.3372 -3383.3021 3383.3021
|
|
2890 0.00065613544 -2213.3372 -2213.3372 -3383.476 3383.476
|
|
2900 0.00071681709 -2213.3373 -2213.3373 -3383.5743 3383.5743
|
|
2910 0.00045942902 -2213.3373 -2213.3373 -3383.3869 3383.3869
|
|
2920 7.8635481e-05 -2213.3373 -2213.3373 -3383.4257 3383.4257
|
|
2930 0.00027136016 -2213.3374 -2213.3374 -3383.4022 3383.4022
|
|
Loop time of 0.12951 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31461564 -2213.3373527 -2213.33735522
|
|
Force two-norm initial, final = 0.54292 0.00661806
|
|
Force max component initial, final = 0.068995 0.000426274
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.117582 (90.7898)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00111985 (0.864684)
|
|
Outpt time (%) = 0.000808716 (0.624443)
|
|
Other time (%) = 0.00999951 (7.72104)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2930 0 -2213.3374 -2213.3374 -3383.4041 3383.4041
|
|
2931 2.8556829e-08 -2213.3374 -2213.3374 -3383.4041 3383.4041
|
|
Loop time of 0.00211692 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735522 -2213.33735522 -2213.33735522
|
|
Force two-norm initial, final = 0.00661806 0.00661806
|
|
Force max component initial, final = 0.000426274 0.000426274
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190306 (89.8975)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.720802)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198603 (9.38169)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2810 2418.4359 -2027.5757 -2027.5757 15520.46 -15520.46
|
|
2820 2445.788 -2027.8434 -2027.8434 15337.231 -15337.231
|
|
2830 2458.0817 -2027.0621 -2027.0621 14352.392 -14352.392
|
|
2840 2433.6417 -2023.8747 -2023.8747 14055.386 -14055.386
|
|
2850 2432.1162 -2022.2393 -2022.2393 14932.756 -14932.756
|
|
Loop time of 0.121273 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2432.1162 -2022.2393 -2022.2393 14932.756 -14932.756
|
|
2873 2432.1162 -2213.3032 -2213.3032 13319.239 -13319.239
|
|
Loop time of 0.0533469 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.23934245 -2213.2910721 -2213.30322143
|
|
Force two-norm initial, final = 70.0699 0.666257
|
|
Force max component initial, final = 7.24872 0.0846798
|
|
Final line search alpha, max atom move = 0.125 0.010585
|
|
Iterations, force evaluations = 23 45
|
|
|
|
Pair time (%) = 0.170149 (318.949)
|
|
Neigh time (%) = 0.0034678 (6.50047)
|
|
Comm time (%) = 0.000936747 (1.75595)
|
|
Outpt time (%) = 0.000333786 (0.62569)
|
|
Other time (%) = -0.121541 (-227.831)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3146 -2213.3146 -3373.9585 3373.9585
|
|
2860 0.02233477 -2213.3159 -2213.3159 -3375.7007 3375.7007
|
|
2870 0.10932617 -2213.3215 -2213.3215 -3387.9392 3387.9392
|
|
2880 0.13474146 -2213.3267 -2213.3267 -3373.2505 3373.2505
|
|
2890 0.00017937325 -2213.3318 -2213.3318 -3380.867 3380.867
|
|
2900 0.014712641 -2213.3326 -2213.3326 -3385.2459 3385.2459
|
|
2910 0.047986744 -2213.3352 -2213.3352 -3382.2452 3382.2452
|
|
2920 0.0098165049 -2213.3359 -2213.3359 -3384.064 3384.064
|
|
2930 0.0068891667 -2213.3367 -2213.3367 -3383.3559 3383.3559
|
|
2940 0.0016847198 -2213.3368 -2213.3368 -3383.4934 3383.4934
|
|
2950 0.0064009095 -2213.3371 -2213.3371 -3383.7015 3383.7015
|
|
2960 0.00011009687 -2213.3372 -2213.3372 -3383.4321 3383.4321
|
|
2970 0.0011954327 -2213.3373 -2213.3373 -3383.3912 3383.3912
|
|
2980 1.9292281e-05 -2213.3374 -2213.3374 -3383.4679 3383.4679
|
|
2982 0.00014745939 -2213.3374 -2213.3374 -3383.4195 3383.4195
|
|
Loop time of 0.131932 on 1 procs for 132 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31461564 -2213.33738436 -2213.33738694
|
|
Force two-norm initial, final = 0.54292 0.00593448
|
|
Force max component initial, final = 0.068995 0.000776098
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 132 132
|
|
|
|
Pair time (%) = 0.119694 (90.7242)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00110245 (0.835618)
|
|
Outpt time (%) = 0.000867367 (0.657435)
|
|
Other time (%) = 0.010268 (7.78278)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2982 0 -2213.3374 -2213.3374 -3383.4205 3383.4205
|
|
2983 2.29622e-08 -2213.3374 -2213.3374 -3383.4205 3383.4205
|
|
Loop time of 0.00209188 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738694 -2213.33738694 -2213.33738694
|
|
Force two-norm initial, final = 0.00593448 0.00593448
|
|
Force max component initial, final = 0.000776098 0.000776098
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188994 (90.3465)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.820606)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000184774 (8.83292)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66
|
|
2760 2315.2543 -2030.1497 -2030.1497 15783.774 -15783.774
|
|
2770 2438.5087 -2036.7766 -2036.7766 14521.888 -14521.888
|
|
2780 2480.6969 -2038.1183 -2038.1183 14542.691 -14542.691
|
|
2790 2355.5763 -2028.6449 -2028.6449 15642.161 -15642.161
|
|
2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346
|
|
Loop time of 0.122197 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346
|
|
2822 2392.0612 -2213.2993 -2213.2993 13029.882 -13029.882
|
|
Loop time of 0.051564 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.99322793 -2213.28962597 -2213.29925176
|
|
Force two-norm initial, final = 70.1373 0.434158
|
|
Force max component initial, final = 6.66158 0.0470028
|
|
Final line search alpha, max atom move = 0.125 0.00587536
|
|
Iterations, force evaluations = 22 44
|
|
|
|
Pair time (%) = 0.169047 (327.839)
|
|
Neigh time (%) = 0.00361729 (7.01514)
|
|
Comm time (%) = 0.00102353 (1.98497)
|
|
Outpt time (%) = 0.000339985 (0.659346)
|
|
Other time (%) = -0.122463 (-237.498)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.3254 -2213.3254 -3384.6164 3384.6164
|
|
2810 0.015858631 -2213.3264 -2213.3264 -3384.4927 3384.4927
|
|
2820 0.10484889 -2213.3318 -2213.3318 -3383.4189 3383.4189
|
|
2830 0.071884233 -2213.3337 -2213.3337 -3383.2731 3383.2731
|
|
2840 0.14122092 -2213.336 -2213.336 -3382.1688 3382.1688
|
|
2850 0.013132889 -2213.3369 -2213.3369 -3383.2418 3383.2418
|
|
2860 0.0021111273 -2213.337 -2213.337 -3383.264 3383.264
|
|
2870 0.0035644354 -2213.3372 -2213.3372 -3383.4092 3383.4092
|
|
2880 3.4589443e-05 -2213.3373 -2213.3373 -3383.5366 3383.5366
|
|
2890 0.00031097083 -2213.3373 -2213.3373 -3383.3181 3383.3181
|
|
2900 0.00010459736 -2213.3373 -2213.3373 -3383.4044 3383.4044
|
|
2910 0.00038936088 -2213.3374 -2213.3374 -3383.4739 3383.4739
|
|
2920 4.7468356e-06 -2213.3374 -2213.3374 -3383.4145 3383.4145
|
|
2930 5.5084422e-05 -2213.3374 -2213.3374 -3383.3795 3383.3795
|
|
2940 1.0216901e-05 -2213.3374 -2213.3374 -3383.3849 3383.3849
|
|
2941 1.5546877e-05 -2213.3374 -2213.3374 -3383.3934 3383.3934
|
|
Loop time of 0.139283 on 1 procs for 141 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32544957 -2213.33738181 -2213.33738204
|
|
Force two-norm initial, final = 0.452591 0.002932
|
|
Force max component initial, final = 0.0407889 0.00017746
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 141 141
|
|
|
|
Pair time (%) = 0.127013 (91.1904)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00116801 (0.83859)
|
|
Outpt time (%) = 0.000970125 (0.696514)
|
|
Other time (%) = 0.0101321 (7.27445)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2941 0 -2213.3374 -2213.3374 -3383.3935 3383.3935
|
|
2942 5.6050019e-09 -2213.3374 -2213.3374 -3383.3935 3383.3935
|
|
Loop time of 0.00212193 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738204 -2213.33738204 -2213.33738204
|
|
Force two-norm initial, final = 0.002932 0.002932
|
|
Force max component initial, final = 0.00017746 0.00017746
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190616 (89.8315)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.808989)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198603 (9.35955)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2810 2412.4242 -2027.6317 -2027.6317 15469.235 -15469.235
|
|
2820 2433.3249 -2028.1834 -2028.1834 15201.859 -15201.859
|
|
2830 2438.1895 -2027.8283 -2027.8283 14129.888 -14129.888
|
|
2840 2405.7545 -2025.1562 -2025.1562 13757.579 -13757.579
|
|
2850 2398.0474 -2024.2031 -2024.2031 14557.948 -14557.948
|
|
Loop time of 0.121155 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2398.0474 -2024.2031 -2024.2031 14557.948 -14557.948
|
|
2873 2398.0474 -2213.2975 -2213.2975 13081.966 -13081.966
|
|
Loop time of 0.0530639 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.20307299 -2213.28981678 -2213.29749871
|
|
Force two-norm initial, final = 69.6798 0.264156
|
|
Force max component initial, final = 7.19902 0.028943
|
|
Final line search alpha, max atom move = 0.0625 0.00180894
|
|
Iterations, force evaluations = 23 45
|
|
|
|
Pair time (%) = 0.169713 (319.829)
|
|
Neigh time (%) = 0.00351596 (6.6259)
|
|
Comm time (%) = 0.000965357 (1.81924)
|
|
Outpt time (%) = 0.000339031 (0.638912)
|
|
Other time (%) = -0.12147 (-228.913)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3254 -2213.3254 -3384.6164 3384.6164
|
|
2860 0.015772458 -2213.3264 -2213.3264 -3384.4933 3384.4933
|
|
2870 0.098872952 -2213.3317 -2213.3317 -3383.473 3383.473
|
|
2880 0.073320533 -2213.3338 -2213.3338 -3383.2649 3383.2649
|
|
2890 0.049243857 -2213.3335 -2213.3335 -3382.8716 3382.8716
|
|
2900 0.010599572 -2213.337 -2213.337 -3383.3302 3383.3302
|
|
2910 0.0023506907 -2213.3371 -2213.3371 -3383.2886 3383.2886
|
|
2920 6.5936349e-05 -2213.3372 -2213.3372 -3383.1533 3383.1533
|
|
2930 0.0013583997 -2213.3373 -2213.3373 -3383.4441 3383.4441
|
|
2940 0.00084542649 -2213.3374 -2213.3374 -3383.4353 3383.4353
|
|
2950 9.3952797e-06 -2213.3374 -2213.3374 -3383.4469 3383.4469
|
|
2953 0.00011567271 -2213.3374 -2213.3374 -3383.3969 3383.3969
|
|
Loop time of 0.10254 on 1 procs for 103 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32544957 -2213.337381 -2213.33738278
|
|
Force two-norm initial, final = 0.452591 0.00740432
|
|
Force max component initial, final = 0.0407889 0.000662823
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 103 103
|
|
|
|
Pair time (%) = 0.0930669 (90.7616)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000850439 (0.829373)
|
|
Outpt time (%) = 0.000669241 (0.652663)
|
|
Other time (%) = 0.00795341 (7.75639)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2953 0 -2213.3374 -2213.3374 -3383.3977 3383.3977
|
|
2954 3.574536e-08 -2213.3374 -2213.3374 -3383.3977 3383.3977
|
|
Loop time of 0.00212407 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738278 -2213.33738278 -2213.33738278
|
|
Force two-norm initial, final = 0.00740432 0.00740432
|
|
Force max component initial, final = 0.000662823 0.000662823
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188994 (88.9774)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.808172)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000216961 (10.2144)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2860 2404.729 -2027.7204 -2027.7204 15400.728 -15400.728
|
|
2870 2422.7804 -2028.5929 -2028.5929 15070.857 -15070.857
|
|
2880 2425.2675 -2028.5014 -2028.5014 13976.235 -13976.235
|
|
2890 2390.8055 -2026.0298 -2026.0298 13611.011 -13611.011
|
|
2900 2383.798 -2025.3795 -2025.3795 14413.967 -14413.967
|
|
Loop time of 0.121156 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 2383.798 -2025.3795 -2025.3795 14413.967 -14413.967
|
|
2921 2383.798 -2213.2605 -2213.2605 12984.557 -12984.557
|
|
Loop time of 0.042824 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.37947001 -2213.24068188 -2213.26054891
|
|
Force two-norm initial, final = 69.489 0.545811
|
|
Force max component initial, final = 7.17338 0.109345
|
|
Final line search alpha, max atom move = 0.0990268 0.0108281
|
|
Iterations, force evaluations = 21 34
|
|
|
|
Pair time (%) = 0.159563 (372.602)
|
|
Neigh time (%) = 0.00345707 (8.07273)
|
|
Comm time (%) = 0.000837326 (1.95527)
|
|
Outpt time (%) = 0.000384092 (0.896908)
|
|
Other time (%) = -0.121418 (-283.527)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.3254 -2213.3254 -3384.6164 3384.6164
|
|
2910 0.015742131 -2213.3264 -2213.3264 -3384.4935 3384.4935
|
|
2920 0.09604283 -2213.3317 -2213.3317 -3383.4976 3383.4976
|
|
2930 0.076508053 -2213.334 -2213.334 -3383.2887 3383.2887
|
|
2940 0.057628362 -2213.333 -2213.333 -3382.7845 3382.7845
|
|
2950 0.010773947 -2213.337 -2213.337 -3383.3122 3383.3122
|
|
2960 0.0016565599 -2213.3372 -2213.3372 -3383.3996 3383.3996
|
|
2970 0.0025670158 -2213.3373 -2213.3373 -3383.3045 3383.3045
|
|
2980 0.0075997075 -2213.3373 -2213.3373 -3383.6607 3383.6607
|
|
2990 1.9834297e-05 -2213.3374 -2213.3374 -3383.3691 3383.3691
|
|
3000 0.00010939545 -2213.3374 -2213.3374 -3383.4737 3383.4737
|
|
3003 0.00016051638 -2213.3374 -2213.3374 -3383.4473 3383.4473
|
|
Loop time of 0.102841 on 1 procs for 103 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32544957 -2213.33738069 -2213.33738244
|
|
Force two-norm initial, final = 0.452591 0.00863655
|
|
Force max component initial, final = 0.0407889 0.000773416
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 103 103
|
|
|
|
Pair time (%) = 0.0932748 (90.698)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000831366 (0.808398)
|
|
Outpt time (%) = 0.000712872 (0.693177)
|
|
Other time (%) = 0.00802207 (7.80045)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3003 0 -2213.3374 -2213.3374 -3383.4484 3383.4484
|
|
3004 4.8632813e-08 -2213.3374 -2213.3374 -3383.4484 3383.4484
|
|
Loop time of 0.00211692 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738244 -2213.33738244 -2213.33738244
|
|
Force two-norm initial, final = 0.00863655 0.00863655
|
|
Force max component initial, final = 0.000773416 0.000773416
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190306 (89.8975)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.810902)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000196695 (9.29159)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346
|
|
Memory usage per processor = 4.12988 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346
|
|
2810 2396.8537 -2030.1194 -2030.1194 14480.94 -14480.94
|
|
2820 2364.8765 -2027.8363 -2027.8363 15330.985 -15330.985
|
|
2830 2353.8583 -2026.9127 -2026.9127 16154.06 -16154.06
|
|
2840 2317.5703 -2024.2659 -2024.2659 15691.944 -15691.944
|
|
2850 2340.0646 -2025.4219 -2025.4219 15146.704 -15146.704
|
|
Loop time of 0.12379 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.81652 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2340.0646 -2025.4219 -2025.4219 15146.704 -15146.704
|
|
2872 2340.0646 -2213.2961 -2213.2961 12691.525 -12691.525
|
|
Loop time of 0.0512359 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.42189379 -2213.27437498 -2213.29611812
|
|
Force two-norm initial, final = 71.2777 0.811616
|
|
Force max component initial, final = 5.6272 0.101858
|
|
Final line search alpha, max atom move = 0.0920933 0.00938045
|
|
Iterations, force evaluations = 22 43
|
|
|
|
Pair time (%) = 0.169855 (331.516)
|
|
Neigh time (%) = 0.00418973 (8.17733)
|
|
Comm time (%) = 0.000976801 (1.90648)
|
|
Outpt time (%) = 0.000329971 (0.644023)
|
|
Other time (%) = -0.124116 (-242.244)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.2993 -2213.2993 -3398.9554 3398.9554
|
|
2860 0.014398128 -2213.3001 -2213.3001 -3397.367 3397.367
|
|
2870 0.096068403 -2213.3047 -2213.3047 -3384.4251 3384.4251
|
|
2880 0.23496324 -2213.3182 -2213.3182 -3392.019 3392.019
|
|
2890 0.000205417 -2213.3267 -2213.3267 -3384.1736 3384.1736
|
|
2900 0.021599744 -2213.3279 -2213.3279 -3384.3283 3384.3283
|
|
2910 0.090225883 -2213.3335 -2213.3335 -3383.0281 3383.0281
|
|
2920 0.016013392 -2213.3345 -2213.3345 -3383.8754 3383.8754
|
|
2930 0.0058637235 -2213.3351 -2213.3351 -3383.3562 3383.3562
|
|
2940 0.00059134058 -2213.3365 -2213.3365 -3383.4307 3383.4307
|
|
2950 0.0006901453 -2213.3366 -2213.3366 -3383.4777 3383.4777
|
|
2960 0.0064574659 -2213.337 -2213.337 -3383.419 3383.419
|
|
2970 6.5267553e-06 -2213.3373 -2213.3373 -3383.3948 3383.3948
|
|
2980 0.00025906603 -2213.3373 -2213.3373 -3383.4066 3383.4066
|
|
2981 0.00031944129 -2213.3373 -2213.3373 -3383.4017 3383.4017
|
|
Loop time of 0.131981 on 1 procs for 131 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29925176 -2213.33731822 -2213.33732247
|
|
Force two-norm initial, final = 0.434158 0.00886801
|
|
Force max component initial, final = 0.0470028 0.000579234
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 131 131
|
|
|
|
Pair time (%) = 0.118877 (90.071)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00107408 (0.81381)
|
|
Outpt time (%) = 0.000876188 (0.663874)
|
|
Other time (%) = 0.0111542 (8.45134)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2981 0 -2213.3373 -2213.3373 -3383.4039 3383.4039
|
|
2982 5.1274454e-08 -2213.3373 -2213.3373 -3383.4039 3383.4039
|
|
Loop time of 0.00215602 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732247 -2213.33732247 -2213.33732247
|
|
Force two-norm initial, final = 0.00886801 0.00886801
|
|
Force max component initial, final = 0.000579234 0.000579234
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190616 (88.4109)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.785138)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000232935 (10.8039)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.62579 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2860 2404.5912 -2027.7236 -2027.7236 15399.233 -15399.233
|
|
2870 2423.0464 -2028.5981 -2028.5981 15072.057 -15072.057
|
|
2880 2426.0525 -2028.4879 -2028.4879 13984.219 -13984.219
|
|
2890 2392.1901 -2025.9832 -2025.9832 13627.143 -13627.143
|
|
2900 2385.9016 -2025.2937 -2025.2937 14438.039 -14438.039
|
|
Loop time of 0.121679 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.31244 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 2385.9016 -2025.2937 -2025.2937 14438.039 -14438.039
|
|
2923 2385.9016 -2213.3079 -2213.3079 13002.592 -13002.592
|
|
Loop time of 0.052691 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.29370831 -2213.29495593 -2213.30793939
|
|
Force two-norm initial, final = 69.5104 0.331632
|
|
Force max component initial, final = 7.176 0.044046
|
|
Final line search alpha, max atom move = 0.0512075 0.00225549
|
|
Iterations, force evaluations = 23 44
|
|
|
|
Pair time (%) = 0.169838 (322.328)
|
|
Neigh time (%) = 0.00346375 (6.5737)
|
|
Comm time (%) = 0.000952005 (1.80677)
|
|
Outpt time (%) = 0.000333071 (0.632121)
|
|
Other time (%) = -0.121896 (-231.341)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.2993 -2213.2993 -3398.9554 3398.9554
|
|
2910 0.01428205 -2213.3001 -2213.3001 -3397.3715 3397.3715
|
|
2920 0.080032574 -2213.3045 -2213.3045 -3384.9633 3384.9633
|
|
2930 0.27148569 -2213.3184 -2213.3184 -3391.7796 3391.7796
|
|
2940 0.11500082 -2213.3341 -2213.3341 -3382.9283 3382.9283
|
|
2950 0.0095528332 -2213.3347 -2213.3347 -3383.2269 3383.2269
|
|
2960 0.0016695653 -2213.3358 -2213.3358 -3382.5171 3382.5171
|
|
2970 0.0031384364 -2213.3366 -2213.3366 -3383.585 3383.585
|
|
2980 0.0070713091 -2213.3368 -2213.3368 -3383.6046 3383.6046
|
|
2990 0.0012313027 -2213.3369 -2213.3369 -3383.2387 3383.2387
|
|
3000 0.0011195416 -2213.3371 -2213.3371 -3383.3995 3383.3995
|
|
3010 0.00032418128 -2213.3371 -2213.3371 -3383.5822 3383.5822
|
|
3020 8.3389907e-05 -2213.3372 -2213.3372 -3383.3816 3383.3816
|
|
3030 0.00065319145 -2213.3372 -2213.3372 -3383.4245 3383.4245
|
|
3039 0.0027735279 -2213.3374 -2213.3374 -3383.3703 3383.3703
|
|
Loop time of 0.138397 on 1 procs for 139 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29925176 -2213.33733564 -2213.33735972
|
|
Force two-norm initial, final = 0.434158 0.00859209
|
|
Force max component initial, final = 0.0470028 0.00064383
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 139 139
|
|
|
|
Pair time (%) = 0.125777 (90.8812)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00118423 (0.855673)
|
|
Outpt time (%) = 0.00086689 (0.626379)
|
|
Other time (%) = 0.0105691 (7.6368)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3039 0 -2213.3374 -2213.3374 -3383.3893 3383.3893
|
|
3040 4.8133435e-08 -2213.3374 -2213.3374 -3383.3893 3383.3893
|
|
Loop time of 0.00225592 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735972 -2213.33735972 -2213.33735972
|
|
Force two-norm initial, final = 0.00859209 0.00859209
|
|
Force max component initial, final = 0.00064383 0.00064383
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00204015 (90.4354)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.739801)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00019908 (8.82477)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.1217 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2910 2403.4593 -2027.7367 -2027.7367 15389.132 -15389.132
|
|
2920 2421.5308 -2028.6582 -2028.6582 15053.07 -15053.07
|
|
2930 2424.2301 -2028.5849 -2028.5849 13962.454 -13962.454
|
|
2940 2390.127 -2026.1069 -2026.1069 13607.107 -13607.107
|
|
2950 2384.0335 -2025.4579 -2025.4579 14419.368 -14419.368
|
|
Loop time of 0.12095 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.80835 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 2384.0335 -2025.4579 -2025.4579 14419.368 -14419.368
|
|
2972 2384.0335 -2213.2979 -2213.2979 12986.29 -12986.29
|
|
Loop time of 0.0492151 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.45792172 -2213.28392404 -2213.29793187
|
|
Force two-norm initial, final = 69.4843 0.612798
|
|
Force max component initial, final = 7.17247 0.0619097
|
|
Final line search alpha, max atom move = 0.125 0.00773871
|
|
Iterations, force evaluations = 22 41
|
|
|
|
Pair time (%) = 0.165749 (336.786)
|
|
Neigh time (%) = 0.00351429 (7.14068)
|
|
Comm time (%) = 0.0009799 (1.99106)
|
|
Outpt time (%) = 0.000341177 (0.693237)
|
|
Other time (%) = -0.12137 (-246.611)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 0 -2213.2993 -2213.2993 -3398.9554 3398.9554
|
|
2960 0.014367838 -2213.3001 -2213.3001 -3397.3682 3397.3682
|
|
2970 0.088680459 -2213.3046 -2213.3046 -3384.6275 3384.6275
|
|
2980 0.25002508 -2213.3182 -2213.3182 -3392.0663 3392.0663
|
|
2990 0.33401232 -2213.3348 -2213.3348 -3381.1497 3381.1497
|
|
3000 0.00037834563 -2213.3355 -2213.3355 -3383.6814 3383.6814
|
|
3010 0.0059683115 -2213.3359 -2213.3359 -3383.3308 3383.3308
|
|
3020 0.00079522382 -2213.3364 -2213.3364 -3383.4387 3383.4387
|
|
3030 0.00026721668 -2213.3365 -2213.3365 -3383.4447 3383.4447
|
|
3040 0.0023087925 -2213.3366 -2213.3366 -3383.4085 3383.4085
|
|
3050 0.01045668 -2213.3372 -2213.3372 -3383.4324 3383.4324
|
|
3060 0.0002707713 -2213.3373 -2213.3373 -3383.3779 3383.3779
|
|
3070 6.8654724e-05 -2213.3373 -2213.3373 -3383.4411 3383.4411
|
|
3080 0.00033436365 -2213.3373 -2213.3373 -3383.4048 3383.4048
|
|
Loop time of 0.129199 on 1 procs for 130 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29925176 -2213.3373317 -2213.33733551
|
|
Force two-norm initial, final = 0.434158 0.00802357
|
|
Force max component initial, final = 0.0470028 0.000497455
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 130 130
|
|
|
|
Pair time (%) = 0.117658 (91.0674)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00107646 (0.83318)
|
|
Outpt time (%) = 0.000844479 (0.653626)
|
|
Other time (%) = 0.00961995 (7.44584)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3080 0 -2213.3373 -2213.3373 -3383.4071 3383.4071
|
|
3081 4.1974363e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071
|
|
Loop time of 0.00211883 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733551 -2213.33733551 -2213.33733551
|
|
Force two-norm initial, final = 0.00802357 0.00802357
|
|
Force max component initial, final = 0.000497455 0.000497455
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00190496 (89.9066)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.765163)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197649 (9.32823)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.61761 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2960 2403.3055 -2027.739 -2027.739 15387.673 -15387.673
|
|
2970 2421.5095 -2028.6655 -2028.6655 15051.927 -15051.927
|
|
2980 2424.4698 -2028.5872 -2028.5872 13964.416 -13964.416
|
|
2990 2390.7677 -2026.0936 -2026.0936 13614.41 -13614.41
|
|
3000 2385.3141 -2025.421 -2025.421 14433.758 -14433.758
|
|
Loop time of 0.120873 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.30426 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 2385.3141 -2025.421 -2025.421 14433.758 -14433.758
|
|
3021 2385.3141 -2213.277 -2213.277 12990.861 -12990.861
|
|
Loop time of 0.0452192 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.42103338 -2213.26051454 -2213.27702968
|
|
Force two-norm initial, final = 69.4956 0.685513
|
|
Force max component initial, final = 7.17382 0.0928461
|
|
Final line search alpha, max atom move = 0.125 0.0116058
|
|
Iterations, force evaluations = 21 37
|
|
|
|
Pair time (%) = 0.161853 (357.93)
|
|
Neigh time (%) = 0.0034039 (7.52756)
|
|
Comm time (%) = 0.000904083 (1.99934)
|
|
Outpt time (%) = 0.000330925 (0.731824)
|
|
Other time (%) = -0.121273 (-268.188)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2213.2993 -2213.2993 -3398.9554 3398.9554
|
|
3010 0.014394067 -2213.3001 -2213.3001 -3397.3672 3397.3672
|
|
3020 0.091055206 -2213.3046 -2213.3046 -3384.5248 3384.5248
|
|
3030 0.24352336 -2213.3181 -2213.3181 -3392.1863 3392.1863
|
|
3040 0.32135884 -2213.3347 -2213.3347 -3380.8081 3380.8081
|
|
3050 0.00037884361 -2213.3354 -2213.3354 -3383.6444 3383.6444
|
|
3060 0.006461395 -2213.3358 -2213.3358 -3383.3446 3383.3446
|
|
3070 0.0019835427 -2213.3359 -2213.3359 -3383.4029 3383.4029
|
|
3080 0.0092205501 -2213.3364 -2213.3364 -3383.3938 3383.3938
|
|
3090 0.0012072899 -2213.3369 -2213.3369 -3383.4932 3383.4932
|
|
3100 0.00060249493 -2213.3371 -2213.3371 -3383.3754 3383.3754
|
|
3110 0.00018167733 -2213.3371 -2213.3371 -3383.4336 3383.4336
|
|
3120 0.0016080029 -2213.3372 -2213.3372 -3383.426 3383.426
|
|
3130 0.00011215594 -2213.3373 -2213.3373 -3383.4122 3383.4122
|
|
3135 1.4110327e-05 -2213.3374 -2213.3374 -3383.3888 3383.3888
|
|
Loop time of 0.134078 on 1 procs for 135 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29925176 -2213.33735099 -2213.33735131
|
|
Force two-norm initial, final = 0.434158 0.00748506
|
|
Force max component initial, final = 0.0470028 0.000542822
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 135 135
|
|
|
|
Pair time (%) = 0.121965 (90.966)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00114727 (0.855674)
|
|
Outpt time (%) = 0.000874758 (0.652424)
|
|
Other time (%) = 0.0100906 (7.52591)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.11352 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3135 0 -2213.3374 -2213.3374 -3383.3889 3383.3889
|
|
3136 3.6529103e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889
|
|
Loop time of 0.00210309 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735131 -2213.33735131 -2213.33735131
|
|
Force two-norm initial, final = 0.00748506 0.00748506
|
|
Force max component initial, final = 0.000542822 0.000542822
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187802 (89.2983)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.759551)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000209093 (9.94218)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Loop time of 33.6969 on 1 procs for 21 steps with 511 atoms
|
|
|
|
TAD stats:
|
|
NEB time (%) = 12.7316 (37.7828)
|
|
Dynamics time (%) = 14.0707 (41.7567)
|
|
Quench time (%) = 5.84839 (17.3559)
|
|
Comm time (%) = 0 (0)
|
|
Output time (%) = 0 (0)
|
|
Other time (%) = 1.04618 (3.10468)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 327
|
|
Dangerous builds = 0
|