12878 lines
550 KiB
Groff
12878 lines
550 KiB
Groff
LAMMPS (18 Feb 2013)
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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 5.4310000000000000497 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 2.30186 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 2.21442 (96.2013)
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Neigh time (%) = 0.0377054 (1.63804)
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Comm time (%) = 0.00941491 (0.409013)
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Outpt time (%) = 0.00348258 (0.151294)
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Other time (%) = 0.0368371 (1.60032)
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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 2.8349999999999999645
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#dump events all custom 1 dump.prd id type x y z
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#dump_modify events thresh c_coord != 4
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compute patom all pe/atom
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compute pe all reduce sum c_patom
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compute satom all stress/atom
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
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thermo_style custom step temp pe c_pe press v_press
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compute event all event/displace 1.0
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unfix 1
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unfix 2
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fix 1 all nvt temp ${thi} ${thi} 0.1
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fix 1 all nvt temp 2400 ${thi} 0.1
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fix 1 all nvt temp 2400 2400 0.1
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# tad nsteps nevent tlo thi delta_conf tmax compute
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# [min etol ftol niter neval]
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# [neb etol_neb ftol_neb n1steps n2steps nevery]
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# [min_style min_style]
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# [neb_style min_style]
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# [neb_log logfile]
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tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
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WARNING: Resetting reneighboring criteria during TAD (tad.cpp:186)
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Memory usage per processor = 4.43506 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 0.0564821 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 (%) = 2.26831 (4015.98)
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Neigh time (%) = 0.0390122 (69.07)
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Comm time (%) = 0.00986862 (17.4721)
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Outpt time (%) = 0.00362158 (6.41191)
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Other time (%) = -2.26433 (-4008.94)
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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 = 4.28247 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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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 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 0.122974 on 1 procs for 50 steps with 511 atoms
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Memory usage per processor = 4.96912 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 0.0535572 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 (%) = 0.170968 (319.226)
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Neigh time (%) = 0.00265288 (4.95337)
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Comm time (%) = 0.000877857 (1.6391)
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Outpt time (%) = 0.000461102 (0.860952)
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Other time (%) = -0.121403 (-226.679)
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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 = 4.28247 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 0.123963 on 1 procs for 50 steps with 511 atoms
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Memory usage per processor = 4.96912 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 0.0451009 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 (%) = 0.33393 (740.405)
|
|
Neigh time (%) = 0.00598216 (13.2639)
|
|
Comm time (%) = 0.00172853 (3.83259)
|
|
Outpt time (%) = 0.000813007 (1.80264)
|
|
Other time (%) = -0.297352 (-659.304)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.28247 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 0.123371 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.0430419 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 (%) = 0.494397 (1148.64)
|
|
Neigh time (%) = 0.00930929 (21.6284)
|
|
Comm time (%) = 0.00254154 (5.9048)
|
|
Outpt time (%) = 0.00114393 (2.65772)
|
|
Other time (%) = -0.46435 (-1078.83)
|
|
|
|
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: 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1150 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1160 1.2293634e-10 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1170 1.3480228e-09 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1180 6.585273e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
|
|
1190 3.5468287e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
|
|
1200 1.409348e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
|
|
1210 6.9611141e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341
|
|
1220 3.0223741e-06 -2213.2818 -2213.2818 -3389.6266 3389.6266
|
|
1230 1.3453789e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638
|
|
1240 2.8194033e-05 -2213.2989 -2213.2989 -3387.6772 3387.6772
|
|
1250 4.3107605e-05 -2213.3234 -2213.3234 -3384.6685 3384.6685
|
|
1260 6.9266877e-07 -2213.335 -2213.335 -3382.8786 3382.8786
|
|
1270 2.4536711e-06 -2213.3371 -2213.3371 -3383.5094 3383.5094
|
|
1280 1.7243137e-06 -2213.3372 -2213.3372 -3383.2265 3383.2265
|
|
1290 2.0058262e-06 -2213.3372 -2213.3372 -3383.4945 3383.4945
|
|
1300 5.8724439e-07 -2213.3363 -2213.3363 -3383.667 3383.667
|
|
1310 2.8194367e-08 -2213.3369 -2213.3369 -3383.6336 3383.6336
|
|
1320 1.0958384e-07 -2213.3371 -2213.3371 -3383.1536 3383.1536
|
|
1330 9.9923794e-10 -2213.3374 -2213.3374 -3383.343 3383.343
|
|
1340 9.207078e-10 -2213.3374 -2213.3374 -3383.3976 3383.3976
|
|
1350 3.8821105e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
Loop time of 0.203286 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33738596 -2213.33738618
|
|
Force two-norm initial, final = 0.377272 0.00293675
|
|
Force max component initial, final = 0.037084 0.000222795
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.176566 (86.8559)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00156927 (0.771953)
|
|
Outpt time (%) = 0.00135732 (0.667689)
|
|
Other time (%) = 0.0237935 (11.7044)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1350 0 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
1360 7.4490628e-15 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
1370 8.1671752e-14 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
1380 3.9871056e-13 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
1390 2.1411226e-12 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
1400 8.3861109e-12 -2213.3374 -2213.3374 -3383.3993 3383.3993
|
|
1410 3.9136343e-11 -2213.3374 -2213.3374 -3383.3989 3383.3989
|
|
1420 1.3058282e-10 -2213.3374 -2213.3374 -3383.3979 3383.3979
|
|
1430 3.9376017e-10 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
1440 1.2013545e-09 -2213.3374 -2213.3374 -3383.3952 3383.3952
|
|
1450 4.3961137e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
1460 2.7985252e-12 -2213.3374 -2213.3374 -3383.3964 3383.3964
|
|
1470 3.6999961e-11 -2213.3374 -2213.3374 -3383.3936 3383.3936
|
|
1480 1.0231377e-10 -2213.3374 -2213.3374 -3383.3959 3383.3959
|
|
1490 5.9452011e-14 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
1500 8.929621e-12 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
1510 5.1041064e-11 -2213.3374 -2213.3374 -3383.3948 3383.3948
|
|
Loop time of 0.160341 on 1 procs for 160 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738618 -2213.33738907 -2213.33738907
|
|
Force two-norm initial, final = 0.00293675 0.000224324
|
|
Force max component initial, final = 0.000222795 1.76742e-05
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 160 160
|
|
|
|
Pair time (%) = 0.141849 (88.4672)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00127602 (0.795814)
|
|
Outpt time (%) = 0.00100684 (0.627938)
|
|
Other time (%) = 0.0162089 (10.109)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.122952 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0496249 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 (%) = 0.309031 (622.734)
|
|
Neigh time (%) = 0.00265789 (5.35596)
|
|
Comm time (%) = 0.00214529 (4.32301)
|
|
Outpt time (%) = 0.0013392 (2.69864)
|
|
Other time (%) = -0.265549 (-535.112)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 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 0.122337 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.049777 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 (%) = 0.476404 (957.077)
|
|
Neigh time (%) = 0.00467396 (9.38979)
|
|
Comm time (%) = 0.00298643 (5.99962)
|
|
Outpt time (%) = 0.00167131 (3.3576)
|
|
Other time (%) = -0.435959 (-875.824)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 4.77839 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 0.122401 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0573132 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 (%) = 0.649866 (1133.89)
|
|
Neigh time (%) = 0.00799894 (13.9565)
|
|
Comm time (%) = 0.00393867 (6.87219)
|
|
Outpt time (%) = 0.00200438 (3.49725)
|
|
Other time (%) = -0.606495 (-1058.21)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 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 0.12345 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0557199 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 (%) = 0.822787 (1476.65)
|
|
Neigh time (%) = 0.011353 (20.3752)
|
|
Comm time (%) = 0.00485826 (8.71907)
|
|
Outpt time (%) = 0.0023365 (4.1933)
|
|
Other time (%) = -0.785615 (-1409.94)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.122259 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0437291 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 (%) = 0.982791 (2247.46)
|
|
Neigh time (%) = 0.0146751 (33.5592)
|
|
Comm time (%) = 0.00567532 (12.9784)
|
|
Outpt time (%) = 0.0026803 (6.12934)
|
|
Other time (%) = -0.962093 (-2200.12)
|
|
|
|
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: 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 = 4.77839 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 0.123269 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0616388 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 (%) = 1.16071 (1883.08)
|
|
Neigh time (%) = 0.0186419 (30.2438)
|
|
Comm time (%) = 0.00666094 (10.8064)
|
|
Outpt time (%) = 0.00301719 (4.89495)
|
|
Other time (%) = -1.12739 (-1829.02)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.12392 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0542688 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 (%) = 1.33341 (2457.04)
|
|
Neigh time (%) = 0.0213177 (39.2817)
|
|
Comm time (%) = 0.00754619 (13.9052)
|
|
Outpt time (%) = 0.00335193 (6.17652)
|
|
Other time (%) = -1.31136 (-2416.41)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 4.77839 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 0.123458 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0410709 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 (%) = 1.492 (3632.74)
|
|
Neigh time (%) = 0.0246596 (60.0416)
|
|
Comm time (%) = 0.00833511 (20.2944)
|
|
Outpt time (%) = 0.00368404 (8.96995)
|
|
Other time (%) = -1.48761 (-3622.05)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1560 1.2293578e-10 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1570 1.3479355e-09 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1580 6.582157e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
|
|
1590 3.5391063e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
|
|
1600 1.3938164e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
|
|
1610 6.6622249e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345
|
|
1620 2.4733767e-06 -2213.2818 -2213.2818 -3389.635 3389.635
|
|
1630 1.1129842e-05 -2213.2862 -2213.2862 -3389.0598 3389.0598
|
|
1640 2.8870809e-05 -2213.2981 -2213.2981 -3387.764 3387.764
|
|
1650 5.8599236e-05 -2213.3257 -2213.3257 -3384.4536 3384.4536
|
|
1660 4.6871987e-07 -2213.337 -2213.337 -3383.3554 3383.3554
|
|
1670 1.0264859e-07 -2213.3372 -2213.3372 -3383.4631 3383.4631
|
|
1680 2.3227749e-07 -2213.3373 -2213.3373 -3383.3703 3383.3703
|
|
1690 1.9610675e-08 -2213.3373 -2213.3373 -3383.2015 3383.2015
|
|
1700 9.0128602e-09 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
1710 2.2988367e-08 -2213.3374 -2213.3374 -3383.4201 3383.4201
|
|
1716 3.9907528e-09 -2213.3374 -2213.3374 -3383.3906 3383.3906
|
|
Loop time of 0.166738 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33738185 -2213.33738254
|
|
Force two-norm initial, final = 0.377272 0.00622571
|
|
Force max component initial, final = 0.037084 0.000542578
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.147628 (88.5386)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00133038 (0.797884)
|
|
Outpt time (%) = 0.00107861 (0.646886)
|
|
Other time (%) = 0.0167015 (10.0166)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1716 0 -2213.3374 -2213.3374 -3383.3906 3383.3906
|
|
1717 2.7145901e-16 -2213.3374 -2213.3374 -3383.3906 3383.3906
|
|
Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738254 -2213.33738254 -2213.33738254
|
|
Force two-norm initial, final = 0.00622571 0.00622571
|
|
Force max component initial, final = 0.000542578 0.000542578
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186205 (86.2031)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.728477)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000282288 (13.0684)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.123997 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0467551 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 (%) = 0.165908 (354.844)
|
|
Neigh time (%) = 0.0039947 (8.54389)
|
|
Comm time (%) = 0.000879526 (1.88114)
|
|
Outpt time (%) = 0.000331879 (0.709824)
|
|
Other time (%) = -0.124359 (-265.979)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 3
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.123582 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0474951 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 (%) = 0.33025 (695.334)
|
|
Neigh time (%) = 0.0079968 (16.8371)
|
|
Comm time (%) = 0.00172782 (3.63789)
|
|
Outpt time (%) = 0.000659227 (1.38799)
|
|
Other time (%) = -0.293138 (-617.197)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.2743 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 0.123054 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0707591 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 (%) = 0.51761 (731.51)
|
|
Neigh time (%) = 0.0113139 (15.9894)
|
|
Comm time (%) = 0.00275254 (3.89002)
|
|
Outpt time (%) = 0.000997305 (1.40944)
|
|
Other time (%) = -0.461915 (-652.799)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.2743 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 0.124376 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0475581 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 (%) = 0.683465 (1437.12)
|
|
Neigh time (%) = 0.0146556 (30.8162)
|
|
Comm time (%) = 0.00360584 (7.58198)
|
|
Outpt time (%) = 0.00134301 (2.82394)
|
|
Other time (%) = -0.655511 (-1378.34)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.123399 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0528369 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 (%) = 0.853526 (1615.4)
|
|
Neigh time (%) = 0.0179822 (34.0335)
|
|
Comm time (%) = 0.00452518 (8.56444)
|
|
Outpt time (%) = 0.00167394 (3.16812)
|
|
Other time (%) = -0.824871 (-1561.16)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.2743 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 0.123943 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0595529 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 (%) = 1.03137 (1731.86)
|
|
Neigh time (%) = 0.0206554 (34.6841)
|
|
Comm time (%) = 0.00547576 (9.19478)
|
|
Outpt time (%) = 0.00201964 (3.39134)
|
|
Other time (%) = -0.999971 (-1679.13)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 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 0.123883 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0457449 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 (%) = 1.19502 (2612.35)
|
|
Neigh time (%) = 0.0239522 (52.3605)
|
|
Comm time (%) = 0.00631666 (13.8085)
|
|
Outpt time (%) = 0.00235081 (5.13895)
|
|
Other time (%) = -1.18189 (-2583.66)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.2743 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 0.123903 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0564349 on 1 procs for 25 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.89138161 -2210.30231607 -2210.32008705
|
|
Force two-norm initial, final = 68.0079 0.420868
|
|
Force max component initial, final = 5.77343 0.164469
|
|
Final line search alpha, max atom move = 0.0625 0.0102793
|
|
Iterations, force evaluations = 25 47
|
|
|
|
Pair time (%) = 1.3684 (2424.73)
|
|
Neigh time (%) = 0.0279608 (49.5452)
|
|
Comm time (%) = 0.00724936 (12.8455)
|
|
Outpt time (%) = 0.00270772 (4.79796)
|
|
Other time (%) = -1.34988 (-2391.92)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1960 1.2293623e-10 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1970 1.3480065e-09 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
1980 6.5846896e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
|
|
1990 3.5453828e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
|
|
2000 1.4064381e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
|
|
2010 6.905199e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341
|
|
2020 2.9268801e-06 -2213.2818 -2213.2818 -3389.628 3389.628
|
|
2030 1.4218111e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638
|
|
2040 3.1566773e-05 -2213.2998 -2213.2998 -3387.5782 3387.5782
|
|
2050 7.1239418e-08 -2213.3199 -2213.3199 -3384.9933 3384.9933
|
|
2060 7.3024408e-06 -2213.3242 -2213.3242 -3384.8796 3384.8796
|
|
2070 2.0615153e-06 -2213.3273 -2213.3273 -3384.4838 3384.4838
|
|
2080 7.117834e-06 -2213.332 -2213.332 -3384.0174 3384.0174
|
|
2090 1.4015265e-06 -2213.3328 -2213.3328 -3383.8306 3383.8306
|
|
2100 5.935809e-09 -2213.3351 -2213.3351 -3383.6756 3383.6756
|
|
2110 3.4097887e-08 -2213.3352 -2213.3352 -3383.6311 3383.6311
|
|
2120 4.189493e-07 -2213.3354 -2213.3354 -3383.6086 3383.6086
|
|
2130 1.7180476e-06 -2213.3364 -2213.3364 -3383.497 3383.497
|
|
2140 7.999364e-08 -2213.3369 -2213.3369 -3383.4439 3383.4439
|
|
2150 9.7971513e-10 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
Loop time of 0.203041 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33716526 -2213.33716526
|
|
Force two-norm initial, final = 0.377272 0.0163296
|
|
Force max component initial, final = 0.037084 0.001296
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.177054 (87.2009)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00160122 (0.788618)
|
|
Outpt time (%) = 0.00136328 (0.671429)
|
|
Other time (%) = 0.0230229 (11.339)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2160 2.3031486e-13 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2170 2.525488e-12 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2180 1.2337709e-11 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2190 6.6471187e-11 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2200 2.6424992e-10 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2210 1.3136501e-09 -2213.3372 -2213.3372 -3383.418 3383.418
|
|
2220 5.9413545e-09 -2213.3372 -2213.3372 -3383.4182 3383.4182
|
|
2230 4.5559834e-08 -2213.3372 -2213.3372 -3383.4177 3383.4177
|
|
2240 7.8102543e-08 -2213.3372 -2213.3372 -3383.4116 3383.4116
|
|
2250 1.5359732e-07 -2213.3373 -2213.3373 -3383.4037 3383.4037
|
|
2260 6.0889911e-10 -2213.3373 -2213.3373 -3383.4001 3383.4001
|
|
2263 2.0369847e-09 -2213.3373 -2213.3373 -3383.4 3383.4
|
|
Loop time of 0.116555 on 1 procs for 113 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33716526 -2213.33733501 -2213.33733534
|
|
Force two-norm initial, final = 0.0163296 0.00794995
|
|
Force max component initial, final = 0.001296 0.000626361
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 113 113
|
|
|
|
Pair time (%) = 0.101136 (86.7715)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000917435 (0.787126)
|
|
Outpt time (%) = 0.000751972 (0.645165)
|
|
Other time (%) = 0.0137491 (11.7963)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 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 0.124669 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 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 0.059484 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.12839512 -2213.25510432 -2213.26601158
|
|
Force two-norm initial, final = 69.6885 0.558999
|
|
Force max component initial, final = 5.71921 0.0652361
|
|
Final line search alpha, max atom move = 0.0460811 0.00300615
|
|
Iterations, force evaluations = 23 54
|
|
|
|
Pair time (%) = 0.279678 (470.173)
|
|
Neigh time (%) = 0.00266719 (4.48388)
|
|
Comm time (%) = 0.00185657 (3.12112)
|
|
Outpt time (%) = 0.00108695 (1.8273)
|
|
Other time (%) = -0.225804 (-379.605)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 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 0.123645 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 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 0.049824 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.87495581 -2213.27597165 -2213.29307589
|
|
Force two-norm initial, final = 70.2281 0.458784
|
|
Force max component initial, final = 5.77591 0.0435487
|
|
Final line search alpha, max atom move = 0.0625 0.00272179
|
|
Iterations, force evaluations = 20 43
|
|
|
|
Pair time (%) = 0.447772 (898.708)
|
|
Neigh time (%) = 0.00531411 (10.6658)
|
|
Comm time (%) = 0.00271821 (5.45562)
|
|
Outpt time (%) = 0.00141811 (2.84625)
|
|
Other time (%) = -0.407399 (-817.676)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.77021 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 0.123437 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 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 0.0512791 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 (%) = 0.61635 (1201.95)
|
|
Neigh time (%) = 0.0086472 (16.863)
|
|
Comm time (%) = 0.00361896 (7.05737)
|
|
Outpt time (%) = 0.00175905 (3.43035)
|
|
Other time (%) = -0.579096 (-1129.3)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.77021 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 0.123413 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 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 0.0551929 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 (%) = 0.789444 (1430.33)
|
|
Neigh time (%) = 0.0113192 (20.5083)
|
|
Comm time (%) = 0.00449848 (8.15046)
|
|
Outpt time (%) = 0.00209904 (3.80309)
|
|
Other time (%) = -0.752167 (-1362.8)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.77021 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 0.122897 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 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 0.0523388 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 (%) = 0.958479 (1831.3)
|
|
Neigh time (%) = 0.014636 (27.964)
|
|
Comm time (%) = 0.00542045 (10.3565)
|
|
Outpt time (%) = 0.00244665 (4.67464)
|
|
Other time (%) = -0.928643 (-1774.29)
|
|
|
|
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: 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 = 5.77021 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 0.123225 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 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 0.0591071 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2031.44077479 -2213.29969082 -2213.30965358
|
|
Force two-norm initial, final = 68.1189 0.544409
|
|
Force max component initial, final = 6.02231 0.0685961
|
|
Final line search alpha, max atom move = 0.0411842 0.00282508
|
|
Iterations, force evaluations = 24 53
|
|
|
|
Pair time (%) = 1.1345 (1919.4)
|
|
Neigh time (%) = 0.0179794 (30.4183)
|
|
Comm time (%) = 0.00637579 (10.7868)
|
|
Outpt time (%) = 0.00277662 (4.69762)
|
|
Other time (%) = -1.10253 (-1865.31)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 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 0.124343 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 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 0.0462101 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 (%) = 1.29966 (2812.51)
|
|
Neigh time (%) = 0.0206616 (44.7123)
|
|
Comm time (%) = 0.00721025 (15.6032)
|
|
Outpt time (%) = 0.00311589 (6.74289)
|
|
Other time (%) = -1.28444 (-2779.57)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 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 0.123221 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 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 0.05565 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.94246229 -2213.30179501 -2213.32344573
|
|
Force two-norm initial, final = 70.9346 0.528634
|
|
Force max component initial, final = 5.77336 0.0645651
|
|
Final line search alpha, max atom move = 0.08361 0.00539828
|
|
Iterations, force evaluations = 24 49
|
|
|
|
Pair time (%) = 1.47303 (2646.96)
|
|
Neigh time (%) = 0.0233097 (41.8863)
|
|
Comm time (%) = 0.00810218 (14.5592)
|
|
Outpt time (%) = 0.0034461 (6.19246)
|
|
Other time (%) = -1.45224 (-2609.59)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.26612 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2360 1.2293581e-10 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2370 1.3479408e-09 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2380 6.5823455e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
|
|
2390 3.539574e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
|
|
2400 1.3947615e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
|
|
2410 6.6808683e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345
|
|
2420 2.5125301e-06 -2213.2818 -2213.2818 -3389.6344 3389.6344
|
|
2430 1.2399436e-05 -2213.2864 -2213.2864 -3389.0397 3389.0397
|
|
2440 2.9841643e-05 -2213.2986 -2213.2986 -3387.701 3387.701
|
|
2450 4.94033e-05 -2213.3251 -2213.3251 -3384.4832 3384.4832
|
|
2460 1.4808742e-06 -2213.3363 -2213.3363 -3383.6796 3383.6796
|
|
2470 3.9709003e-07 -2213.3365 -2213.3365 -3383.496 3383.496
|
|
2480 5.6174555e-07 -2213.3367 -2213.3367 -3383.5027 3383.5027
|
|
2490 1.4981041e-07 -2213.3368 -2213.3368 -3383.4383 3383.4383
|
|
2500 3.2618808e-08 -2213.3368 -2213.3368 -3383.4443 3383.4443
|
|
2510 2.4926532e-07 -2213.337 -2213.337 -3383.4333 3383.4333
|
|
2520 6.1449721e-07 -2213.3373 -2213.3373 -3383.3874 3383.3874
|
|
2527 1.4229395e-08 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
Loop time of 0.178358 on 1 procs for 177 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33737305 -2213.33737367
|
|
Force two-norm initial, final = 0.377272 0.00613089
|
|
Force max component initial, final = 0.037084 0.000516781
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 177 177
|
|
|
|
Pair time (%) = 0.15786 (88.5071)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143552 (0.804852)
|
|
Outpt time (%) = 0.00114226 (0.640433)
|
|
Other time (%) = 0.0179207 (10.0476)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.26612 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2527 0 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
2530 2.3692739e-15 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
2540 7.1113803e-14 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
2550 6.1063882e-13 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
2560 2.8200725e-12 -2213.3374 -2213.3374 -3383.3825 3383.3825
|
|
2570 1.4626876e-11 -2213.3374 -2213.3374 -3383.3826 3383.3826
|
|
2580 5.6811715e-11 -2213.3374 -2213.3374 -3383.3828 3383.3828
|
|
2584 1.057777e-10 -2213.3374 -2213.3374 -3383.3831 3383.3831
|
|
Loop time of 0.0581388 on 1 procs for 57 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737367 -2213.33737372 -2213.33737373
|
|
Force two-norm initial, final = 0.00613089 0.00594805
|
|
Force max component initial, final = 0.000516781 0.000498818
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 57 57
|
|
|
|
Pair time (%) = 0.0513735 (88.3634)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000460148 (0.791464)
|
|
Outpt time (%) = 0.000411987 (0.708627)
|
|
Other time (%) = 0.00589323 (10.1365)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.26612 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 0.1238 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 0.0455441 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.91231881 -2213.20523845 -2213.22137127
|
|
Force two-norm initial, final = 68.5631 0.564851
|
|
Force max component initial, final = 6.06292 0.0471012
|
|
Final line search alpha, max atom move = 0.0625 0.00294383
|
|
Iterations, force evaluations = 20 37
|
|
|
|
Pair time (%) = 0.214686 (471.38)
|
|
Neigh time (%) = 0.0033505 (7.35659)
|
|
Comm time (%) = 0.00129128 (2.83522)
|
|
Outpt time (%) = 0.000741005 (1.627)
|
|
Other time (%) = -0.174525 (-383.199)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.26612 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 0.123728 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 0.0517559 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 (%) = 0.384 (741.944)
|
|
Neigh time (%) = 0.0066936 (12.933)
|
|
Comm time (%) = 0.00218463 (4.22102)
|
|
Outpt time (%) = 0.00108004 (2.08679)
|
|
Other time (%) = -0.342202 (-661.185)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 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 = 6.26612 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 0.123138 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 0.0537319 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.16465785 -2213.25972636 -2213.2751594
|
|
Force two-norm initial, final = 70.4487 0.521154
|
|
Force max component initial, final = 6.32576 0.0610667
|
|
Final line search alpha, max atom move = 0.0535503 0.00327014
|
|
Iterations, force evaluations = 24 46
|
|
|
|
Pair time (%) = 0.554688 (1032.33)
|
|
Neigh time (%) = 0.0100482 (18.7005)
|
|
Comm time (%) = 0.00308013 (5.7324)
|
|
Outpt time (%) = 0.00141811 (2.63924)
|
|
Other time (%) = -0.515503 (-959.398)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.26612 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 0.123727 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 0.060132 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 (%) = 0.732995 (1218.98)
|
|
Neigh time (%) = 0.0127063 (21.1306)
|
|
Comm time (%) = 0.00401187 (6.67177)
|
|
Outpt time (%) = 0.00175214 (2.91382)
|
|
Other time (%) = -0.691334 (-1149.69)
|
|
|
|
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 = 6.26612 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 0.123685 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 0.0592761 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 (%) = 0.909705 (1534.69)
|
|
Neigh time (%) = 0.0160382 (27.0567)
|
|
Comm time (%) = 0.00495315 (8.35606)
|
|
Outpt time (%) = 0.00208139 (3.51135)
|
|
Other time (%) = -0.873501 (-1473.61)
|
|
|
|
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: 14256 ave 14256 max 14256 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 = 6.26612 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 0.124119 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 0.054354 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2015.61862595 -2213.30411304 -2213.31710832
|
|
Force two-norm initial, final = 71.1767 0.405312
|
|
Force max component initial, final = 5.79656 0.055302
|
|
Final line search alpha, max atom move = 0.0625 0.00345638
|
|
Iterations, force evaluations = 23 47
|
|
|
|
Pair time (%) = 1.08134 (1989.44)
|
|
Neigh time (%) = 0.0200155 (36.8243)
|
|
Comm time (%) = 0.00589275 (10.8414)
|
|
Outpt time (%) = 0.00241542 (4.44387)
|
|
Other time (%) = -1.05531 (-1941.55)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 6.26612 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 0.124206 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 0.053272 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.79560195 -2213.23469415 -2213.25574206
|
|
Force two-norm initial, final = 69.9402 0.489319
|
|
Force max component initial, final = 7.23275 0.0613992
|
|
Final line search alpha, max atom move = 0.11057 0.00678891
|
|
Iterations, force evaluations = 23 47
|
|
|
|
Pair time (%) = 1.25336 (2352.76)
|
|
Neigh time (%) = 0.0226917 (42.596)
|
|
Comm time (%) = 0.0067606 (12.6907)
|
|
Outpt time (%) = 0.0027473 (5.15711)
|
|
Other time (%) = -1.23229 (-2313.2)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.26612 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 0.123042 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 0.047287 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.63923407 -2213.27737535 -2213.29205334
|
|
Force two-norm initial, final = 67.8626 0.537818
|
|
Force max component initial, final = 5.9159 0.0716169
|
|
Final line search alpha, max atom move = 0.0625 0.00447606
|
|
Iterations, force evaluations = 24 39
|
|
|
|
Pair time (%) = 1.41695 (2996.5)
|
|
Neigh time (%) = 0.0266728 (56.4063)
|
|
Comm time (%) = 0.00762677 (16.1287)
|
|
Outpt time (%) = 0.00308418 (6.52227)
|
|
Other time (%) = -1.40705 (-2975.56)
|
|
|
|
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: 14256 ave 14256 max 14256 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 = 6.26612 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 0.123369 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 0.04913 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2030.94467388 -2210.26025244 -2210.27913224
|
|
Force two-norm initial, final = 66.6779 0.825083
|
|
Force max component initial, final = 5.8678 0.110945
|
|
Final line search alpha, max atom move = 0.0431632 0.00478874
|
|
Iterations, force evaluations = 20 39
|
|
|
|
Pair time (%) = 1.58413 (3224.38)
|
|
Neigh time (%) = 0.029346 (59.7313)
|
|
Comm time (%) = 0.00845456 (17.2086)
|
|
Outpt time (%) = 0.00341392 (6.94874)
|
|
Other time (%) = -1.57622 (-3208.26)
|
|
|
|
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: 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 = 6.76203 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2810 1.2293633e-10 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2820 1.3480216e-09 -2213.2803 -2213.2803 -3389.767 3389.767
|
|
2830 6.5852325e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
|
|
2840 3.5467304e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
|
|
2850 1.4091684e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
|
|
2860 6.9594762e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341
|
|
2870 3.0412185e-06 -2213.2818 -2213.2818 -3389.6264 3389.6264
|
|
2880 1.4596618e-05 -2213.287 -2213.287 -3388.9453 3388.9453
|
|
2890 3.1163323e-05 -2213.2999 -2213.2999 -3387.5726 3387.5726
|
|
2900 3.6041997e-05 -2213.3227 -2213.3227 -3384.7058 3384.7058
|
|
2910 1.8568935e-07 -2213.3239 -2213.3239 -3384.7468 3384.7468
|
|
2920 3.6920855e-06 -2213.3261 -2213.3261 -3384.5942 3384.5942
|
|
2930 9.4360846e-06 -2213.332 -2213.332 -3384.0101 3384.0101
|
|
2940 1.1710672e-08 -2213.3346 -2213.3346 -3383.7041 3383.7041
|
|
2950 6.0726996e-07 -2213.3349 -2213.3349 -3383.6743 3383.6743
|
|
2960 1.1429597e-07 -2213.3354 -2213.3354 -3383.6101 3383.6101
|
|
2970 4.5634608e-08 -2213.3355 -2213.3355 -3383.6009 3383.6009
|
|
2980 5.3141648e-07 -2213.3358 -2213.3358 -3383.5678 3383.5678
|
|
2990 1.5459803e-06 -2213.3366 -2213.3366 -3383.4724 3383.4724
|
|
3000 1.8362091e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
Loop time of 0.201281 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.28029768 -2213.33724928 -2213.33724928
|
|
Force two-norm initial, final = 0.377272 0.0128535
|
|
Force max component initial, final = 0.037084 0.000961095
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.176391 (87.6344)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0016129 (0.801318)
|
|
Outpt time (%) = 0.0013361 (0.663797)
|
|
Other time (%) = 0.0219407 (10.9005)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.76203 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3010 1.4269833e-13 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3020 1.5647392e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3030 7.6441398e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3040 4.1183032e-11 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3050 1.6369583e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083
|
|
3060 8.1324471e-10 -2213.3372 -2213.3372 -3383.4082 3383.4082
|
|
3070 3.6429029e-09 -2213.3373 -2213.3373 -3383.4081 3383.4081
|
|
3080 2.3513179e-08 -2213.3373 -2213.3373 -3383.4074 3383.4074
|
|
3090 5.0934773e-08 -2213.3373 -2213.3373 -3383.4054 3383.4054
|
|
3100 1.1373396e-07 -2213.3373 -2213.3373 -3383.399 3383.399
|
|
3105 3.5240217e-09 -2213.3373 -2213.3373 -3383.3988 3383.3988
|
|
Loop time of 0.106132 on 1 procs for 105 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33724928 -2213.33734856 -2213.33734922
|
|
Force two-norm initial, final = 0.0128535 0.00683845
|
|
Force max component initial, final = 0.000961095 0.000532183
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 105 105
|
|
|
|
Pair time (%) = 0.0934894 (88.0878)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00085187 (0.802651)
|
|
Outpt time (%) = 0.000666618 (0.628103)
|
|
Other time (%) = 0.0111241 (10.4814)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.76203 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
|
|
Memory usage per processor = 4.28247 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 0.124684 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.049021 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 (%) = 0.261075 (532.577)
|
|
Neigh time (%) = 0.00332689 (6.78667)
|
|
Comm time (%) = 0.0017333 (3.53584)
|
|
Outpt time (%) = 0.000997305 (2.03444)
|
|
Other time (%) = -0.218111 (-444.934)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1610 1.903962e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1620 2.0876144e-09 -2213.2368 -2213.2368 -3396.254 3396.254
|
|
1630 1.0194107e-08 -2213.2368 -2213.2368 -3396.251 3396.251
|
|
1640 5.4814382e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
|
|
1650 2.158592e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
|
|
1660 1.0323469e-06 -2213.2374 -2213.2374 -3395.8743 3395.8743
|
|
1670 3.80974e-06 -2213.2391 -2213.2391 -3394.881 3394.881
|
|
1680 1.6457149e-05 -2213.2463 -2213.2463 -3391.3417 3391.3417
|
|
1690 5.1426729e-05 -2213.2664 -2213.2664 -3390.7619 3390.7619
|
|
1700 0.00011186626 -2213.3179 -2213.3179 -3385.9329 3385.9329
|
|
1710 1.5692813e-06 -2213.3361 -2213.3361 -3385.8059 3385.8059
|
|
1720 3.620037e-07 -2213.3366 -2213.3366 -3383.7626 3383.7626
|
|
1730 8.9550746e-07 -2213.337 -2213.337 -3383.1443 3383.1443
|
|
1740 1.6933592e-07 -2213.3373 -2213.3373 -3383.5474 3383.5474
|
|
1750 2.109086e-08 -2213.3373 -2213.3373 -3383.4057 3383.4057
|
|
1760 9.955035e-08 -2213.3373 -2213.3373 -3383.3181 3383.3181
|
|
1770 8.0436033e-09 -2213.3374 -2213.3374 -3383.2071 3383.2071
|
|
1772 2.4465942e-08 -2213.3374 -2213.3374 -3383.3258 3383.3258
|
|
Loop time of 0.16973 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23675492 -2213.33737864 -2213.33738192
|
|
Force two-norm initial, final = 0.469509 0.00765401
|
|
Force max component initial, final = 0.0569166 0.000591365
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.153308 (90.3249)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136995 (0.807137)
|
|
Outpt time (%) = 0.00115275 (0.679169)
|
|
Other time (%) = 0.0138988 (8.1888)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1772 0 -2213.3374 -2213.3374 -3383.3258 3383.3258
|
|
1780 2.8333757e-14 -2213.3374 -2213.3374 -3383.3258 3383.3258
|
|
1790 3.5758824e-13 -2213.3374 -2213.3374 -3383.3258 3383.3258
|
|
1800 1.9858165e-12 -2213.3374 -2213.3374 -3383.3258 3383.3258
|
|
1810 1.0242626e-11 -2213.3374 -2213.3374 -3383.326 3383.326
|
|
1820 4.2987756e-11 -2213.3374 -2213.3374 -3383.3267 3383.3267
|
|
1830 1.8887766e-10 -2213.3374 -2213.3374 -3383.33 3383.33
|
|
1840 6.4068014e-10 -2213.3374 -2213.3374 -3383.3421 3383.3421
|
|
1850 1.3996876e-09 -2213.3374 -2213.3374 -3383.3833 3383.3833
|
|
1860 2.5640256e-09 -2213.3374 -2213.3374 -3383.4044 3383.4044
|
|
1870 5.6679589e-09 -2213.3374 -2213.3374 -3383.4181 3383.4181
|
|
1880 7.8768986e-10 -2213.3374 -2213.3374 -3383.4161 3383.4161
|
|
1890 1.0600335e-10 -2213.3374 -2213.3374 -3383.3914 3383.3914
|
|
1900 9.8260169e-11 -2213.3374 -2213.3374 -3383.399 3383.399
|
|
1910 2.098434e-10 -2213.3374 -2213.3374 -3383.405 3383.405
|
|
1920 6.104512e-13 -2213.3374 -2213.3374 -3383.3935 3383.3935
|
|
1930 7.5910207e-12 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
1940 1.6410872e-11 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
1950 4.5082819e-14 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
1960 1.5540537e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1970 6.3115738e-15 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
1972 1.4476866e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.196571 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738192 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00765401 1.17543e-05
|
|
Force max component initial, final = 0.000591365 9.52569e-07
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.177917 (90.51)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00158095 (0.804265)
|
|
Outpt time (%) = 0.00142789 (0.726398)
|
|
Other time (%) = 0.0156457 (7.95933)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.123196 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0563829 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.73378441 -2213.31685124 -2213.32390268
|
|
Force two-norm initial, final = 69.2699 0.312392
|
|
Force max component initial, final = 7.14375 0.0388695
|
|
Final line search alpha, max atom move = 0.0625 0.00242934
|
|
Iterations, force evaluations = 24 51
|
|
|
|
Pair time (%) = 0.351251 (622.975)
|
|
Neigh time (%) = 0.00333476 (5.91449)
|
|
Comm time (%) = 0.00252199 (4.47297)
|
|
Outpt time (%) = 0.00175905 (3.11983)
|
|
Other time (%) = -0.302484 (-536.482)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1660 1.9039636e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1670 2.0876397e-09 -2213.2368 -2213.2368 -3396.254 3396.254
|
|
1680 1.019501e-08 -2213.2368 -2213.2368 -3396.251 3396.251
|
|
1690 5.4836787e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
|
|
1700 2.1631012e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
|
|
1710 1.0410765e-06 -2213.2374 -2213.2374 -3395.8734 3395.8734
|
|
1720 3.9776375e-06 -2213.2391 -2213.2391 -3394.8661 3394.8661
|
|
1730 1.9726636e-05 -2213.2468 -2213.2468 -3391.1907 3391.1907
|
|
1740 4.9424717e-05 -2213.2674 -2213.2674 -3390.6625 3390.6625
|
|
1750 0.00010131083 -2213.3169 -2213.3169 -3385.5927 3385.5927
|
|
1760 5.8765903e-07 -2213.3359 -2213.3359 -3382.4903 3382.4903
|
|
1770 3.0721118e-07 -2213.3363 -2213.3363 -3383.8568 3383.8568
|
|
1780 1.1126337e-06 -2213.3369 -2213.3369 -3383.8586 3383.8586
|
|
1790 5.0779858e-08 -2213.3372 -2213.3372 -3383.1953 3383.1953
|
|
1800 1.8539281e-08 -2213.3373 -2213.3373 -3383.473 3383.473
|
|
1810 9.4598749e-08 -2213.3373 -2213.3373 -3383.5575 3383.5575
|
|
1820 8.1320268e-09 -2213.3374 -2213.3374 -3383.3351 3383.3351
|
|
1821 1.0474048e-08 -2213.3374 -2213.3374 -3383.3871 3383.3871
|
|
Loop time of 0.169754 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23675492 -2213.33735318 -2213.33735427
|
|
Force two-norm initial, final = 0.469509 0.00837425
|
|
Force max component initial, final = 0.0569166 0.00207917
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.152383 (89.7669)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136542 (0.804354)
|
|
Outpt time (%) = 0.00114703 (0.675702)
|
|
Other time (%) = 0.0148587 (8.75309)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1821 0 -2213.3374 -2213.3374 -3383.3871 3383.3871
|
|
1822 4.9115389e-16 -2213.3374 -2213.3374 -3383.3871 3383.3871
|
|
Loop time of 0.00215411 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735427 -2213.33735427 -2213.33735427
|
|
Force two-norm initial, final = 0.00837425 0.00837425
|
|
Force max component initial, final = 0.00207917 0.00207917
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186801 (86.7183)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.752629)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00026989 (12.5291)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.123292 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0414021 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 (%) = 0.160619 (387.95)
|
|
Neigh time (%) = 0.00333619 (8.05802)
|
|
Comm time (%) = 0.00082612 (1.99536)
|
|
Outpt time (%) = 0.000329733 (0.796416)
|
|
Other time (%) = -0.123709 (-298.799)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1710 1.9039631e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
|
|
1720 2.0876326e-09 -2213.2368 -2213.2368 -3396.254 3396.254
|
|
1730 1.0194757e-08 -2213.2368 -2213.2368 -3396.251 3396.251
|
|
1740 5.4830491e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
|
|
1750 2.1618289e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
|
|
1760 1.0385676e-06 -2213.2374 -2213.2374 -3395.8736 3395.8736
|
|
1770 3.9254435e-06 -2213.2391 -2213.2391 -3394.8706 3394.8706
|
|
1780 1.8325122e-05 -2213.2466 -2213.2466 -3391.2442 3391.2442
|
|
1790 4.9838004e-05 -2213.2669 -2213.2669 -3390.6981 3390.6981
|
|
1800 0.00011285097 -2213.3181 -2213.3181 -3385.9871 3385.9871
|
|
1810 8.1872924e-07 -2213.3358 -2213.3358 -3382.9198 3382.9198
|
|
1820 2.9812713e-07 -2213.3361 -2213.3361 -3384.0801 3384.0801
|
|
1830 1.0603178e-06 -2213.3367 -2213.3367 -3383.7592 3383.7592
|
|
1840 5.0459013e-08 -2213.3372 -2213.3372 -3382.6938 3382.6938
|
|
1850 1.715067e-08 -2213.3372 -2213.3372 -3383.6069 3383.6069
|
|
1860 1.0846694e-07 -2213.3373 -2213.3373 -3383.5056 3383.5056
|
|
1870 1.5983957e-07 -2213.3374 -2213.3374 -3383.6626 3383.6626
|
|
1874 7.6586338e-09 -2213.3374 -2213.3374 -3383.4412 3383.4412
|
|
Loop time of 0.173376 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23675492 -2213.33736535 -2213.33736644
|
|
Force two-norm initial, final = 0.469509 0.00587338
|
|
Force max component initial, final = 0.0569166 0.000589953
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.155107 (89.463)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140166 (0.808453)
|
|
Outpt time (%) = 0.00114632 (0.661174)
|
|
Other time (%) = 0.0157206 (9.06736)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1874 0 -2213.3374 -2213.3374 -3383.4412 3383.4412
|
|
1875 2.4160288e-16 -2213.3374 -2213.3374 -3383.4412 3383.4412
|
|
Loop time of 0.0021379 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736644 -2213.33736644 -2213.33736644
|
|
Force two-norm initial, final = 0.00587338 0.00587338
|
|
Force max component initial, final = 0.000589953 0.000589953
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187778 (87.8332)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.747184)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000244141 (11.4196)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
|
|
Memory usage per processor = 4.28247 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 0.124112 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.052758 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 (%) = 0.172591 (327.138)
|
|
Neigh time (%) = 0.00335598 (6.36109)
|
|
Comm time (%) = 0.000907183 (1.71952)
|
|
Outpt time (%) = 0.000334024 (0.633126)
|
|
Other time (%) = -0.124431 (-235.852)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1660 2.7779207e-10 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1670 3.0458308e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
|
|
1680 1.4872375e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
|
|
1690 7.9942982e-08 -2213.3006 -2213.3006 -3388.351 3388.351
|
|
1700 3.14469e-07 -2213.3007 -2213.3007 -3388.339 3388.339
|
|
1710 1.4945056e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
|
|
1720 5.4023854e-06 -2213.3038 -2213.3038 -3388.0375 3388.0375
|
|
1730 2.0177025e-05 -2213.3117 -2213.3117 -3386.6174 3386.6174
|
|
1740 2.2596202e-05 -2213.3208 -2213.3208 -3384.5959 3384.5959
|
|
1750 2.1579574e-05 -2213.3311 -2213.3311 -3382.7545 3382.7545
|
|
1760 2.4416637e-06 -2213.3353 -2213.3353 -3383.944 3383.944
|
|
1770 5.0993634e-07 -2213.3359 -2213.3359 -3383.2452 3383.2452
|
|
1780 1.2743725e-06 -2213.3366 -2213.3366 -3383.5472 3383.5472
|
|
1790 8.1089085e-08 -2213.3371 -2213.3371 -3383.5967 3383.5967
|
|
1800 2.817385e-08 -2213.3371 -2213.3371 -3383.3971 3383.3971
|
|
1810 1.5247229e-07 -2213.3372 -2213.3372 -3383.4062 3383.4062
|
|
1820 2.2278323e-07 -2213.3373 -2213.3373 -3383.3295 3383.3295
|
|
1830 3.7407688e-09 -2213.3374 -2213.3374 -3383.4006 3383.4006
|
|
1832 6.1944792e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
Loop time of 0.180798 on 1 procs for 182 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33735555 -2213.3373562
|
|
Force two-norm initial, final = 0.56712 0.00789048
|
|
Force max component initial, final = 0.0597908 0.000615123
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 182 182
|
|
|
|
Pair time (%) = 0.1623 (89.7686)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143409 (0.7932)
|
|
Outpt time (%) = 0.0012207 (0.675176)
|
|
Other time (%) = 0.0158434 (8.76304)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1832 0 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
1833 4.360467e-16 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
Loop time of 0.002141 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373562 -2213.3373562 -2213.3373562
|
|
Force two-norm initial, final = 0.00789048 0.00789048
|
|
Force max component initial, final = 0.000615123 0.000615123
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186896 (87.294)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 2.02656e-05 (0.946548)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00025177 (11.7595)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.123481 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0414131 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 0.461337
|
|
Force max component initial, final = 7.15659 0.0845325
|
|
Final line search alpha, max atom move = 0.0525704 0.00444391
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.160813 (388.315)
|
|
Neigh time (%) = 0.00332761 (8.03516)
|
|
Comm time (%) = 0.000819683 (1.97929)
|
|
Outpt time (%) = 0.000333071 (0.804265)
|
|
Other time (%) = -0.123881 (-299.134)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1710 2.7779202e-10 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1720 3.0458228e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
|
|
1730 1.4872089e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
|
|
1740 7.9935903e-08 -2213.3006 -2213.3006 -3388.351 3388.351
|
|
1750 3.1432659e-07 -2213.3007 -2213.3007 -3388.339 3388.339
|
|
1760 1.4917548e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
|
|
1770 5.3498097e-06 -2213.3038 -2213.3038 -3388.0384 3388.0384
|
|
1780 1.919461e-05 -2213.3115 -2213.3115 -3386.6434 3386.6434
|
|
1790 2.3599656e-05 -2213.3208 -2213.3208 -3384.6496 3384.6496
|
|
1800 2.3196535e-05 -2213.3314 -2213.3314 -3382.7678 3382.7678
|
|
1810 2.4643348e-06 -2213.3348 -2213.3348 -3383.3078 3383.3078
|
|
1820 8.1931074e-07 -2213.3353 -2213.3353 -3383.5544 3383.5544
|
|
1830 2.2850573e-06 -2213.3364 -2213.3364 -3383.2655 3383.2655
|
|
1840 1.6674163e-07 -2213.3369 -2213.3369 -3383.5464 3383.5464
|
|
1850 5.1142061e-08 -2213.337 -2213.337 -3383.4639 3383.4639
|
|
1860 3.6080382e-07 -2213.3372 -2213.3372 -3383.4022 3383.4022
|
|
1870 3.7056281e-07 -2213.3374 -2213.3374 -3383.2202 3383.2202
|
|
1880 2.0851717e-09 -2213.3374 -2213.3374 -3383.4057 3383.4057
|
|
1881 2.6884154e-09 -2213.3374 -2213.3374 -3383.3956 3383.3956
|
|
Loop time of 0.179999 on 1 procs for 181 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.3373868 -2213.33738706
|
|
Force two-norm initial, final = 0.56712 0.00354784
|
|
Force max component initial, final = 0.0597908 0.000378404
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.161204 (89.5581)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143933 (0.799633)
|
|
Outpt time (%) = 0.00120306 (0.66837)
|
|
Other time (%) = 0.0161529 (8.97385)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1881 0 -2213.3374 -2213.3374 -3383.3956 3383.3956
|
|
1882 8.8156415e-17 -2213.3374 -2213.3374 -3383.3956 3383.3956
|
|
Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738706 -2213.33738706 -2213.33738706
|
|
Force two-norm initial, final = 0.00354784 0.00354784
|
|
Force max component initial, final = 0.000378404 0.000378404
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187516 (87.8673)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.74852)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000242949 (11.3842)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.12291 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.041626 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 (%) = 0.160465 (385.491)
|
|
Neigh time (%) = 0.00332785 (7.99464)
|
|
Comm time (%) = 0.000820875 (1.97203)
|
|
Outpt time (%) = 0.000328779 (0.789841)
|
|
Other time (%) = -0.123316 (-296.248)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1760 2.7779202e-10 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1770 3.0458229e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
|
|
1780 1.4872092e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
|
|
1790 7.9935973e-08 -2213.3006 -2213.3006 -3388.351 3388.351
|
|
1800 3.1432795e-07 -2213.3007 -2213.3007 -3388.339 3388.339
|
|
1810 1.491777e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
|
|
1820 5.3499076e-06 -2213.3038 -2213.3038 -3388.0384 3388.0384
|
|
1830 1.9161704e-05 -2213.3115 -2213.3115 -3386.6439 3386.6439
|
|
1840 2.3583288e-05 -2213.3208 -2213.3208 -3384.6523 3384.6523
|
|
1850 2.3273759e-05 -2213.3314 -2213.3314 -3382.7659 3382.7659
|
|
1860 1.8049904e-06 -2213.3356 -2213.3356 -3382.8249 3382.8249
|
|
1870 4.7725775e-07 -2213.3367 -2213.3367 -3383.4148 3383.4148
|
|
1880 7.5354839e-07 -2213.3371 -2213.3371 -3383.2496 3383.2496
|
|
1890 2.7061835e-08 -2213.3373 -2213.3373 -3383.5822 3383.5822
|
|
1900 7.424164e-09 -2213.3374 -2213.3374 -3383.3644 3383.3644
|
|
1910 3.6991309e-08 -2213.3374 -2213.3374 -3383.3746 3383.3746
|
|
1920 1.9974737e-09 -2213.3374 -2213.3374 -3383.4325 3383.4325
|
|
1922 3.5271325e-09 -2213.3374 -2213.3374 -3383.3996 3383.3996
|
|
Loop time of 0.176229 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33737979 -2213.33738013
|
|
Force two-norm initial, final = 0.56712 0.00441086
|
|
Force max component initial, final = 0.0597908 0.000399661
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.154103 (87.4448)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139165 (0.789682)
|
|
Outpt time (%) = 0.00115895 (0.65764)
|
|
Other time (%) = 0.0195754 (11.1079)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1922 0 -2213.3374 -2213.3374 -3383.3996 3383.3996
|
|
1923 1.3626153e-16 -2213.3374 -2213.3374 -3383.3996 3383.3996
|
|
Loop time of 0.00220299 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738013 -2213.33738013 -2213.33738013
|
|
Force two-norm initial, final = 0.00441086 0.00441086
|
|
Force max component initial, final = 0.000399661 0.000399661
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00189519 (86.0281)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.779221)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000290632 (13.1926)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 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 0.12385 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 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 0.0416481 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 (%) = 0.161416 (387.571)
|
|
Neigh time (%) = 0.00333071 (7.99725)
|
|
Comm time (%) = 0.000823259 (1.9767)
|
|
Outpt time (%) = 0.000341415 (0.819761)
|
|
Other time (%) = -0.124264 (-298.365)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.26612 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1810 2.7779202e-10 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1820 3.0458232e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
|
|
1830 1.4872103e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
|
|
1840 7.9936251e-08 -2213.3006 -2213.3006 -3388.351 3388.351
|
|
1850 3.1433349e-07 -2213.3007 -2213.3007 -3388.339 3388.339
|
|
1860 1.4918798e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
|
|
1870 5.3515352e-06 -2213.3038 -2213.3038 -3388.0384 3388.0384
|
|
1880 1.9157705e-05 -2213.3115 -2213.3115 -3386.6436 3386.6436
|
|
1890 2.3551938e-05 -2213.3208 -2213.3208 -3384.6534 3384.6534
|
|
1900 2.3301436e-05 -2213.3314 -2213.3314 -3382.7626 3382.7626
|
|
1910 2.4747535e-06 -2213.3348 -2213.3348 -3383.3011 3383.3011
|
|
1920 8.225062e-07 -2213.3353 -2213.3353 -3383.5537 3383.5537
|
|
1930 2.283503e-06 -2213.3364 -2213.3364 -3383.263 3383.263
|
|
1940 1.6849902e-07 -2213.3369 -2213.3369 -3383.5465 3383.5465
|
|
1950 5.1228876e-08 -2213.337 -2213.337 -3383.4635 3383.4635
|
|
1960 3.593176e-07 -2213.3372 -2213.3372 -3383.4021 3383.4021
|
|
1970 3.650815e-07 -2213.3374 -2213.3374 -3383.2153 3383.2153
|
|
1980 2.0546335e-09 -2213.3374 -2213.3374 -3383.4077 3383.4077
|
|
1981 2.6569368e-09 -2213.3374 -2213.3374 -3383.3963 3383.3963
|
|
Loop time of 0.18622 on 1 procs for 181 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33738671 -2213.33738698
|
|
Force two-norm initial, final = 0.56712 0.00356388
|
|
Force max component initial, final = 0.0597908 0.000367145
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.16214 (87.0689)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00146723 (0.787901)
|
|
Outpt time (%) = 0.00122023 (0.655261)
|
|
Other time (%) = 0.0213928 (11.4879)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.26612 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1981 0 -2213.3374 -2213.3374 -3383.3963 3383.3963
|
|
1982 8.8955349e-17 -2213.3374 -2213.3374 -3383.3963 3383.3963
|
|
Loop time of 0.0021379 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738698 -2213.33738698 -2213.33738698
|
|
Force two-norm initial, final = 0.00356388 0.00356388
|
|
Force max component initial, final = 0.000367145 0.000367145
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187325 (87.6213)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.747184)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000248671 (11.6315)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.26612 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 0.123418 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 0.0414431 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 -2213.28985688
|
|
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 0.00409124
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.160806 (388.016)
|
|
Neigh time (%) = 0.00332999 (8.03509)
|
|
Comm time (%) = 0.000821829 (1.98303)
|
|
Outpt time (%) = 0.000332117 (0.801381)
|
|
Other time (%) = -0.123847 (-298.835)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.76203 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1860 2.7779203e-10 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1870 3.0458244e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
|
|
1880 1.4872144e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
|
|
1890 7.9937262e-08 -2213.3006 -2213.3006 -3388.351 3388.351
|
|
1900 3.1435381e-07 -2213.3007 -2213.3007 -3388.339 3388.339
|
|
1910 1.4922696e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
|
|
1920 5.3587761e-06 -2213.3038 -2213.3038 -3388.0383 3388.0383
|
|
1930 1.9275915e-05 -2213.3116 -2213.3116 -3386.6403 3386.6403
|
|
1940 2.3467365e-05 -2213.3208 -2213.3208 -3384.6476 3384.6476
|
|
1950 2.3125469e-05 -2213.3313 -2213.3313 -3382.7558 3382.7558
|
|
1960 2.488443e-06 -2213.3348 -2213.3348 -3383.322 3383.322
|
|
1970 8.317764e-07 -2213.3353 -2213.3353 -3383.5536 3383.5536
|
|
1980 2.2829578e-06 -2213.3364 -2213.3364 -3383.2734 3383.2734
|
|
1990 1.7021549e-07 -2213.3369 -2213.3369 -3383.5449 3383.5449
|
|
2000 5.2200061e-08 -2213.337 -2213.337 -3383.4643 3383.4643
|
|
2010 3.6301312e-07 -2213.3372 -2213.3372 -3383.4072 3383.4072
|
|
2020 3.619141e-07 -2213.3374 -2213.3374 -3383.2036 3383.2036
|
|
2030 2.1468783e-09 -2213.3374 -2213.3374 -3383.4147 3383.4147
|
|
2031 2.7717767e-09 -2213.3374 -2213.3374 -3383.3987 3383.3987
|
|
Loop time of 0.180184 on 1 procs for 181 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33738646 -2213.33738672
|
|
Force two-norm initial, final = 0.56712 0.00360642
|
|
Force max component initial, final = 0.0597908 0.000339429
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.161444 (89.5994)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145483 (0.807414)
|
|
Outpt time (%) = 0.00124145 (0.688988)
|
|
Other time (%) = 0.0160439 (8.90418)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.76203 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2031 0 -2213.3374 -2213.3374 -3383.3987 3383.3987
|
|
2032 9.1091801e-17 -2213.3374 -2213.3374 -3383.3987 3383.3987
|
|
Loop time of 0.00213695 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738672 -2213.33738672 -2213.33738672
|
|
Force two-norm initial, final = 0.00360642 0.00360642
|
|
Force max component initial, final = 0.000339429 0.000339429
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187302 (87.6492)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.792145)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000247002 (11.5586)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.76203 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 0.123024 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 7.44867 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 0.0413711 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 (%) = 0.160336 (387.555)
|
|
Neigh time (%) = 0.00333691 (8.06579)
|
|
Comm time (%) = 0.000819206 (1.98014)
|
|
Outpt time (%) = 0.00033474 (0.809115)
|
|
Other time (%) = -0.123456 (-298.41)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 7.25794 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1910 2.7779203e-10 -2213.3006 -2213.3006 -3388.355 3388.355
|
|
1920 3.0458249e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
|
|
1930 1.4872165e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
|
|
1940 7.9937773e-08 -2213.3006 -2213.3006 -3388.351 3388.351
|
|
1950 3.143639e-07 -2213.3007 -2213.3007 -3388.339 3388.339
|
|
1960 1.4924492e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
|
|
1970 5.3609502e-06 -2213.3038 -2213.3038 -3388.0382 3388.0382
|
|
1980 1.9180419e-05 -2213.3116 -2213.3116 -3386.6413 3386.6413
|
|
1990 2.3312055e-05 -2213.3208 -2213.3208 -3384.6547 3384.6547
|
|
2000 2.3533682e-05 -2213.3314 -2213.3314 -3382.7545 3382.7545
|
|
2010 2.4984304e-06 -2213.3348 -2213.3348 -3383.3033 3383.3033
|
|
2020 8.3068681e-07 -2213.3353 -2213.3353 -3383.5524 3383.5524
|
|
2030 2.2896648e-06 -2213.3364 -2213.3364 -3383.2637 3383.2637
|
|
2040 9.1599628e-08 -2213.3369 -2213.3369 -3383.4772 3383.4772
|
|
2050 3.4488024e-07 -2213.3371 -2213.3371 -3383.405 3383.405
|
|
2060 4.4869059e-08 -2213.3372 -2213.3372 -3383.3542 3383.3542
|
|
2070 2.3238329e-08 -2213.3372 -2213.3372 -3383.4185 3383.4185
|
|
2080 1.2111773e-07 -2213.3373 -2213.3373 -3383.3845 3383.3845
|
|
2087 8.141776e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989
|
|
Loop time of 0.185695 on 1 procs for 187 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30055148 -2213.33734159 -2213.33734264
|
|
Force two-norm initial, final = 0.56712 0.00759636
|
|
Force max component initial, final = 0.0597908 0.000528573
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 187 187
|
|
|
|
Pair time (%) = 0.166348 (89.5816)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00148821 (0.801427)
|
|
Outpt time (%) = 0.00119901 (0.645686)
|
|
Other time (%) = 0.0166593 (8.97131)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.25794 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2087 0 -2213.3373 -2213.3373 -3383.3989 3383.3989
|
|
2088 4.0414471e-16 -2213.3373 -2213.3373 -3383.3989 3383.3989
|
|
Loop time of 0.00213695 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734264 -2213.33734264 -2213.33734264
|
|
Force two-norm initial, final = 0.00759636 0.00759636
|
|
Force max component initial, final = 0.000528573 0.000528573
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187182 (87.5934)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.70289)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000250101 (11.7037)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 7.25794 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
|
|
Memory usage per processor = 4.28247 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 0.123198 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.0558059 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 (%) = 0.175322 (314.164)
|
|
Neigh time (%) = 0.00267696 (4.79692)
|
|
Comm time (%) = 0.000930786 (1.6679)
|
|
Outpt time (%) = 0.000341654 (0.612218)
|
|
Other time (%) = -0.123466 (-221.241)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1710 3.2517147e-10 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1720 3.5652101e-09 -2213.2904 -2213.2904 -3383.9984 3383.9984
|
|
1730 1.7405654e-08 -2213.2904 -2213.2904 -3384.0002 3384.0002
|
|
1740 9.3486254e-08 -2213.2904 -2213.2904 -3384.0102 3384.0102
|
|
1750 3.665173e-07 -2213.2906 -2213.2906 -3384.0463 3384.0463
|
|
1760 1.7157608e-06 -2213.2914 -2213.2914 -3384.2238 3384.2238
|
|
1770 5.8103616e-06 -2213.2939 -2213.2939 -3384.7653 3384.7653
|
|
1780 1.5604001e-05 -2213.3005 -2213.3005 -3386.0117 3386.0117
|
|
1790 2.4845521e-05 -2213.3101 -2213.3101 -3384.9916 3384.9916
|
|
1800 4.5050615e-05 -2213.3301 -2213.3301 -3384.0371 3384.0371
|
|
1810 2.3572655e-06 -2213.3354 -2213.3354 -3383.5101 3383.5101
|
|
1820 4.3724118e-07 -2213.3356 -2213.3356 -3383.7318 3383.7318
|
|
1830 1.251696e-06 -2213.3362 -2213.3362 -3383.4918 3383.4918
|
|
1840 6.4861587e-08 -2213.3371 -2213.3371 -3383.1778 3383.1778
|
|
1850 3.5959317e-08 -2213.3372 -2213.3372 -3383.5031 3383.5031
|
|
1860 1.5772592e-07 -2213.3372 -2213.3372 -3383.4224 3383.4224
|
|
1870 6.0679987e-09 -2213.3373 -2213.3373 -3383.2167 3383.2167
|
|
1880 2.5748411e-09 -2213.3374 -2213.3374 -3383.4086 3383.4086
|
|
1882 4.2770147e-09 -2213.3374 -2213.3374 -3383.4018 3383.4018
|
|
Loop time of 0.178704 on 1 procs for 182 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29035342 -2213.33735638 -2213.33735678
|
|
Force two-norm initial, final = 0.613581 0.00635025
|
|
Force max component initial, final = 0.0647895 0.000455221
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 182 182
|
|
|
|
Pair time (%) = 0.161998 (90.6513)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00144815 (0.810365)
|
|
Outpt time (%) = 0.00121522 (0.680018)
|
|
Other time (%) = 0.0140431 (7.8583)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1882 0 -2213.3374 -2213.3374 -3383.4018 3383.4018
|
|
1883 2.8242783e-16 -2213.3374 -2213.3374 -3383.4018 3383.4018
|
|
Loop time of 0.00212908 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735678 -2213.33735678 -2213.33735678
|
|
Force two-norm initial, final = 0.00635025 0.00635025
|
|
Force max component initial, final = 0.000455221 0.000455221
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018611 (87.4132)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.851064)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000249863 (11.7357)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.123186 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0581269 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.94940438 -2213.32004972 -2213.32670816
|
|
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 (%) = 0.176839 (304.229)
|
|
Neigh time (%) = 0.00334334 (5.7518)
|
|
Comm time (%) = 0.000979662 (1.68538)
|
|
Outpt time (%) = 0.000332117 (0.571365)
|
|
Other time (%) = -0.123367 (-212.238)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1760 3.2517161e-10 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1770 3.5652315e-09 -2213.2904 -2213.2904 -3383.9984 3383.9984
|
|
1780 1.7406421e-08 -2213.2904 -2213.2904 -3384.0002 3384.0002
|
|
1790 9.3505179e-08 -2213.2904 -2213.2904 -3384.0102 3384.0102
|
|
1800 3.6689135e-07 -2213.2906 -2213.2906 -3384.0463 3384.0463
|
|
1810 1.7224115e-06 -2213.2914 -2213.2914 -3384.224 3384.224
|
|
1820 5.9021333e-06 -2213.2939 -2213.2939 -3384.7683 3384.7683
|
|
1830 1.6375967e-05 -2213.3006 -2213.3006 -3386.0171 3386.0171
|
|
1840 3.2257874e-05 -2213.3112 -2213.3112 -3384.8397 3384.8397
|
|
1850 6.400225e-07 -2213.3234 -2213.3234 -3384.9071 3384.9071
|
|
1860 6.3977604e-06 -2213.3265 -2213.3265 -3384.1487 3384.1487
|
|
1870 3.1764476e-07 -2213.333 -2213.333 -3383.596 3383.596
|
|
1880 7.7525194e-09 -2213.3344 -2213.3344 -3383.4017 3383.4017
|
|
1890 9.8796371e-07 -2213.3349 -2213.3349 -3383.7973 3383.7973
|
|
1900 4.8705363e-09 -2213.3362 -2213.3362 -3383.6269 3383.6269
|
|
1910 4.5653676e-07 -2213.3365 -2213.3365 -3383.4338 3383.4338
|
|
1920 1.7000325e-08 -2213.3369 -2213.3369 -3383.3627 3383.3627
|
|
1930 9.1757955e-09 -2213.337 -2213.337 -3383.4959 3383.4959
|
|
1940 1.186007e-07 -2213.337 -2213.337 -3383.3896 3383.3896
|
|
1950 3.7910206e-07 -2213.3373 -2213.3373 -3383.3114 3383.3114
|
|
Loop time of 0.199142 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.29035342 -2213.33724022 -2213.33727318
|
|
Force two-norm initial, final = 0.613581 0.0199483
|
|
Force max component initial, final = 0.0647895 0.00134318
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.178308 (89.5383)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162721 (0.817109)
|
|
Outpt time (%) = 0.00136232 (0.684097)
|
|
Other time (%) = 0.0178442 (8.96054)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.3373 -2213.3373 -3383.3114 3383.3114
|
|
1960 3.4370054e-13 -2213.3373 -2213.3373 -3383.3114 3383.3114
|
|
1970 3.7683779e-12 -2213.3373 -2213.3373 -3383.3115 3383.3115
|
|
1980 1.8398331e-11 -2213.3373 -2213.3373 -3383.3115 3383.3115
|
|
1990 9.8831145e-11 -2213.3373 -2213.3373 -3383.3119 3383.3119
|
|
2000 3.8787623e-10 -2213.3373 -2213.3373 -3383.3133 3383.3133
|
|
2010 1.8220819e-09 -2213.3373 -2213.3373 -3383.3205 3383.3205
|
|
2020 6.4062497e-09 -2213.3373 -2213.3373 -3383.3444 3383.3444
|
|
2030 2.6296367e-08 -2213.3373 -2213.3373 -3383.4267 3383.4267
|
|
2040 3.8365776e-08 -2213.3373 -2213.3373 -3383.404 3383.404
|
|
2050 7.8702957e-08 -2213.3374 -2213.3374 -3383.4566 3383.4566
|
|
2060 1.4920409e-07 -2213.3374 -2213.3374 -3383.4139 3383.4139
|
|
2070 0.00038666788 -2213.0623 -2213.0623 -3365.4972 3365.4972
|
|
2080 0.00014209649 -2213.3368 -2213.3368 -3382.0901 3382.0901
|
|
2090 5.2063245e-06 -2213.3371 -2213.3371 -3383.9057 3383.9057
|
|
2100 2.8638877e-06 -2213.3373 -2213.3373 -3383.0253 3383.0253
|
|
2110 8.208872e-06 -2213.3363 -2213.3363 -3381.7337 3381.7337
|
|
2120 5.2418081e-05 -2213.3373 -2213.3373 -3383.4472 3383.4472
|
|
2130 7.1060941e-06 -2213.3362 -2213.3362 -3382.6248 3382.6248
|
|
2140 2.1188082e-07 -2213.3332 -2213.3332 -3384.0886 3384.0886
|
|
2150 5.3821548e-05 -2213.3177 -2213.3177 -3382.7256 3382.7256
|
|
Loop time of 0.200033 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33727318 -2213.30273022 -2213.31773344
|
|
Force two-norm initial, final = 0.0199483 1.19099
|
|
Force max component initial, final = 0.00134318 0.0778842
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.176187 (88.0789)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00160408 (0.801907)
|
|
Outpt time (%) = 0.00136685 (0.683313)
|
|
Other time (%) = 0.0208752 (10.4359)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.123133 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0413759 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.2942752 -2213.23795516 -2213.25247142
|
|
Force two-norm initial, final = 69.1455 0.721695
|
|
Force max component initial, final = 7.12807 0.09625
|
|
Final line search alpha, max atom move = 0.0390216 0.00375583
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.33477 (809.096)
|
|
Neigh time (%) = 0.00333619 (8.06313)
|
|
Comm time (%) = 0.00240302 (5.80778)
|
|
Outpt time (%) = 0.00169802 (4.10388)
|
|
Other time (%) = -0.300832 (-727.071)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1810 3.251716e-10 -2213.2904 -2213.2904 -3383.9979 3383.9979
|
|
1820 3.5652298e-09 -2213.2904 -2213.2904 -3383.9984 3383.9984
|
|
1830 1.7406358e-08 -2213.2904 -2213.2904 -3384.0002 3384.0002
|
|
1840 9.3503608e-08 -2213.2904 -2213.2904 -3384.0102 3384.0102
|
|
1850 3.6685995e-07 -2213.2906 -2213.2906 -3384.0463 3384.0463
|
|
1860 1.7218224e-06 -2213.2914 -2213.2914 -3384.224 3384.224
|
|
1870 5.892173e-06 -2213.2939 -2213.2939 -3384.768 3384.768
|
|
1880 1.6273274e-05 -2213.3006 -2213.3006 -3386.0164 3386.0164
|
|
1890 3.2087726e-05 -2213.3111 -2213.3111 -3384.8443 3384.8443
|
|
1900 6.3561647e-07 -2213.3233 -2213.3233 -3384.906 3384.906
|
|
1910 6.3435187e-06 -2213.3265 -2213.3265 -3384.1537 3384.1537
|
|
1920 1.4171208e-05 -2213.3354 -2213.3354 -3383.8266 3383.8266
|
|
1930 2.5328589e-07 -2213.3364 -2213.3364 -3383.1576 3383.1576
|
|
1940 7.9483175e-07 -2213.3367 -2213.3367 -3383.5016 3383.5016
|
|
1950 1.4249428e-07 -2213.3368 -2213.3368 -3383.6871 3383.6871
|
|
1960 5.9748784e-08 -2213.337 -2213.337 -3383.3183 3383.3183
|
|
1970 1.566069e-08 -2213.3371 -2213.3371 -3383.5115 3383.5115
|
|
1980 1.2878719e-07 -2213.3371 -2213.3371 -3383.4131 3383.4131
|
|
1990 3.10328e-07 -2213.3373 -2213.3373 -3383.3534 3383.3534
|
|
2000 8.4347373e-10 -2213.3373 -2213.3373 -3383.3598 3383.3598
|
|
Loop time of 0.200839 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.29035342 -2213.33733494 -2213.33733517
|
|
Force two-norm initial, final = 0.613581 0.0106001
|
|
Force max component initial, final = 0.0647895 0.000717802
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.17682 (88.0406)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00160694 (0.800114)
|
|
Outpt time (%) = 0.00135517 (0.674755)
|
|
Other time (%) = 0.0210571 (10.4846)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.3373 -2213.3373 -3383.3598 3383.3598
|
|
2010 9.7048447e-14 -2213.3373 -2213.3373 -3383.3598 3383.3598
|
|
2020 1.0640747e-12 -2213.3373 -2213.3373 -3383.3598 3383.3598
|
|
2030 5.1956133e-12 -2213.3373 -2213.3373 -3383.3599 3383.3599
|
|
2040 2.792411e-11 -2213.3373 -2213.3373 -3383.36 3383.36
|
|
2050 1.0979705e-10 -2213.3373 -2213.3373 -3383.3606 3383.3606
|
|
2060 5.2072328e-10 -2213.3373 -2213.3373 -3383.3635 3383.3635
|
|
2070 1.878675e-09 -2213.3373 -2213.3373 -3383.3729 3383.3729
|
|
2080 7.2344515e-09 -2213.3373 -2213.3373 -3383.404 3383.404
|
|
2090 1.9839688e-08 -2213.3373 -2213.3373 -3383.395 3383.395
|
|
2100 5.2386242e-08 -2213.3374 -2213.3374 -3383.3989 3383.3989
|
|
2110 2.0437385e-08 -2213.3374 -2213.3374 -3383.2668 3383.2668
|
|
2120 6.0415844e-05 -2213.3165 -2213.3165 -3388.533 3388.533
|
|
2130 4.8808171e-05 -2213.262 -2213.262 -3381.7668 3381.7668
|
|
2140 8.7046161e-05 -2213.2879 -2213.2879 -3362.332 3362.332
|
|
2150 9.0701128e-05 -2213.3202 -2213.3202 -3389.6607 3389.6607
|
|
2160 3.6844504e-05 -2213.3252 -2213.3252 -3374.0117 3374.0117
|
|
2170 1.4557644e-05 -2213.3314 -2213.3314 -3385.8023 3385.8023
|
|
2180 1.0377537e-05 -2213.3348 -2213.3348 -3386.4187 3386.4187
|
|
2190 1.1765519e-05 -2213.3369 -2213.3369 -3384.6374 3384.6374
|
|
2200 2.5449853e-06 -2213.3372 -2213.3372 -3382.5904 3382.5904
|
|
Loop time of 0.241411 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733517 -2213.33725519 -2213.33722989
|
|
Force two-norm initial, final = 0.0106001 0.10466
|
|
Force max component initial, final = 0.000717802 0.00853205
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.176206 (72.9901)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159073 (0.65893)
|
|
Outpt time (%) = 0.00134277 (0.556219)
|
|
Other time (%) = 0.0622714 (25.7948)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
|
|
Memory usage per processor = 4.28247 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 0.124267 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.048322 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.9930986 -2213.21388085 -2213.23252773
|
|
Force two-norm initial, final = 70.2013 0.565454
|
|
Force max component initial, final = 6.77926 0.0740597
|
|
Final line search alpha, max atom move = 0.0625 0.00462873
|
|
Iterations, force evaluations = 21 40
|
|
|
|
Pair time (%) = 0.342616 (709.028)
|
|
Neigh time (%) = 0.00338006 (6.99487)
|
|
Comm time (%) = 0.00246549 (5.10221)
|
|
Outpt time (%) = 0.00169897 (3.51594)
|
|
Other time (%) = -0.301839 (-624.641)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1760 1.5731876e-10 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1770 1.7248536e-09 -2213.3083 -2213.3083 -3384.0323 3384.0323
|
|
1780 8.4206562e-09 -2213.3083 -2213.3083 -3384.033 3384.033
|
|
1790 4.5223904e-08 -2213.3083 -2213.3083 -3384.0373 3384.0373
|
|
1800 1.7719537e-07 -2213.3084 -2213.3084 -3384.0529 3384.0529
|
|
1810 8.283324e-07 -2213.3088 -2213.3088 -3384.1288 3384.1288
|
|
1820 2.7846255e-06 -2213.31 -2213.31 -3384.3528 3384.3528
|
|
1830 8.309417e-06 -2213.3138 -2213.3138 -3384.7854 3384.7854
|
|
1840 1.7870829e-05 -2213.3208 -2213.3208 -3383.9335 3383.9335
|
|
1850 2.6314384e-05 -2213.3324 -2213.3324 -3383.1721 3383.1721
|
|
1860 3.4557638e-06 -2213.3365 -2213.3365 -3383.0345 3383.0345
|
|
1870 5.6220885e-07 -2213.3371 -2213.3371 -3383.7893 3383.7893
|
|
1880 5.2296499e-07 -2213.3373 -2213.3373 -3383.5944 3383.5944
|
|
1890 1.9998563e-07 -2213.3374 -2213.3374 -3383.3819 3383.3819
|
|
1900 1.0777477e-08 -2213.3374 -2213.3374 -3383.4087 3383.4087
|
|
1910 9.3065004e-09 -2213.3374 -2213.3374 -3383.4178 3383.4178
|
|
1913 3.192813e-08 -2213.3374 -2213.3374 -3383.4107 3383.4107
|
|
Loop time of 0.163831 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3082919 -2213.33738401 -2213.33738514
|
|
Force two-norm initial, final = 0.426782 0.00685144
|
|
Force max component initial, final = 0.0429426 0.000504648
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.147544 (90.0585)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00130367 (0.795742)
|
|
Outpt time (%) = 0.00107789 (0.657928)
|
|
Other time (%) = 0.0139058 (8.48787)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1913 0 -2213.3374 -2213.3374 -3383.4107 3383.4107
|
|
1920 1.657314e-14 -2213.3374 -2213.3374 -3383.4107 3383.4107
|
|
1930 2.2884964e-13 -2213.3374 -2213.3374 -3383.4107 3383.4107
|
|
1940 1.3684473e-12 -2213.3374 -2213.3374 -3383.4107 3383.4107
|
|
1950 6.9038409e-12 -2213.3374 -2213.3374 -3383.4106 3383.4106
|
|
1960 3.0118189e-11 -2213.3374 -2213.3374 -3383.4105 3383.4105
|
|
1970 1.2857133e-10 -2213.3374 -2213.3374 -3383.4102 3383.4102
|
|
1980 4.4911331e-10 -2213.3374 -2213.3374 -3383.4087 3383.4087
|
|
1990 9.4809106e-10 -2213.3374 -2213.3374 -3383.4034 3383.4034
|
|
2000 1.2040409e-09 -2213.3374 -2213.3374 -3383.3962 3383.3962
|
|
2010 2.9378144e-09 -2213.3374 -2213.3374 -3383.3938 3383.3938
|
|
2020 7.4052224e-11 -2213.3374 -2213.3374 -3383.3875 3383.3875
|
|
2030 1.422765e-09 -2213.3374 -2213.3374 -3383.3912 3383.3912
|
|
2040 4.252429e-12 -2213.3374 -2213.3374 -3383.3924 3383.3924
|
|
2050 2.9433993e-11 -2213.3374 -2213.3374 -3383.3957 3383.3957
|
|
2060 2.1391873e-10 -2213.3374 -2213.3374 -3383.3949 3383.3949
|
|
2070 9.36048e-15 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2080 4.016617e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2090 1.7232337e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2100 4.6594728e-13 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2110 8.1289408e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2113 5.8304723e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.200194 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738514 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00685144 6.97931e-05
|
|
Force max component initial, final = 0.000504648 3.36053e-06
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.179684 (89.7548)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00160027 (0.799358)
|
|
Outpt time (%) = 0.00141621 (0.707417)
|
|
Other time (%) = 0.0174937 (8.73839)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.124669 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0497131 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.34759685 -2213.29095469 -2213.29853768
|
|
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 (%) = 0.347914 (699.842)
|
|
Neigh time (%) = 0.00333214 (6.70273)
|
|
Comm time (%) = 0.00247097 (4.97046)
|
|
Outpt time (%) = 0.00174737 (3.51491)
|
|
Other time (%) = -0.305751 (-615.03)
|
|
|
|
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: 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1810 1.5731894e-10 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1820 1.7248816e-09 -2213.3083 -2213.3083 -3384.0323 3384.0323
|
|
1830 8.4216563e-09 -2213.3083 -2213.3083 -3384.033 3384.033
|
|
1840 4.5248634e-08 -2213.3083 -2213.3083 -3384.0373 3384.0373
|
|
1850 1.7768801e-07 -2213.3084 -2213.3084 -3384.0529 3384.0529
|
|
1860 8.3742462e-07 -2213.3088 -2213.3088 -3384.1291 3384.1291
|
|
1870 2.9303029e-06 -2213.3101 -2213.3101 -3384.3566 3384.3566
|
|
1880 9.923137e-06 -2213.314 -2213.314 -3384.783 3384.783
|
|
1890 2.1714982e-05 -2213.3216 -2213.3216 -3383.8723 3383.8723
|
|
1900 3.4232881e-07 -2213.3289 -2213.3289 -3384.7787 3384.7787
|
|
1910 3.6083821e-06 -2213.3307 -2213.3307 -3383.5495 3383.5495
|
|
1920 8.9759092e-06 -2213.3362 -2213.3362 -3382.9913 3382.9913
|
|
1930 5.577515e-07 -2213.3366 -2213.3366 -3383.3453 3383.3453
|
|
1940 1.1797706e-06 -2213.337 -2213.337 -3383.4397 3383.4397
|
|
1950 1.4364509e-07 -2213.337 -2213.337 -3383.5187 3383.5187
|
|
1960 2.2841024e-07 -2213.3371 -2213.3371 -3383.3972 3383.3972
|
|
1970 3.9107025e-08 -2213.3372 -2213.3372 -3383.4445 3383.4445
|
|
1980 1.1219757e-07 -2213.3372 -2213.3372 -3383.4043 3383.4043
|
|
1990 2.3933376e-07 -2213.3373 -2213.3373 -3383.3576 3383.3576
|
|
2000 7.3721333e-09 -2213.3374 -2213.3374 -3383.3922 3383.3922
|
|
Loop time of 0.197559 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.3082919 -2213.33734969 -2213.33735166
|
|
Force two-norm initial, final = 0.426782 0.026618
|
|
Force max component initial, final = 0.0429426 0.00192861
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.178008 (90.1037)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162721 (0.823657)
|
|
Outpt time (%) = 0.00135207 (0.684389)
|
|
Other time (%) = 0.0165718 (8.38826)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.3374 -2213.3374 -3383.3922 3383.3922
|
|
2010 6.1195134e-13 -2213.3374 -2213.3374 -3383.3922 3383.3922
|
|
2020 6.709199e-12 -2213.3374 -2213.3374 -3383.3922 3383.3922
|
|
2030 3.2748158e-11 -2213.3374 -2213.3374 -3383.3922 3383.3922
|
|
2040 1.7569976e-10 -2213.3374 -2213.3374 -3383.3923 3383.3923
|
|
2050 6.8594784e-10 -2213.3374 -2213.3374 -3383.3923 3383.3923
|
|
2060 3.1446075e-09 -2213.3374 -2213.3374 -3383.3925 3383.3925
|
|
2070 9.7754584e-09 -2213.3374 -2213.3374 -3383.3932 3383.3932
|
|
2080 1.1498622e-08 -2213.3374 -2213.3374 -3383.3949 3383.3949
|
|
2089 1.3749554e-08 -2213.3374 -2213.3374 -3383.3968 3383.3968
|
|
Loop time of 0.0884271 on 1 procs for 89 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735166 -2213.33736608 -2213.33736699
|
|
Force two-norm initial, final = 0.026618 0.00537248
|
|
Force max component initial, final = 0.00192861 0.000354416
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 89 89
|
|
|
|
Pair time (%) = 0.0799229 (90.3829)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00073576 (0.832053)
|
|
Outpt time (%) = 0.000564098 (0.637925)
|
|
Other time (%) = 0.00720429 (8.14716)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.124074 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.044992 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.71437738 -2213.2497154 -2213.26677965
|
|
Force two-norm initial, final = 69.0675 0.471218
|
|
Force max component initial, final = 7.11783 0.0964744
|
|
Final line search alpha, max atom move = 0.0685346 0.00661184
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.242906 (539.887)
|
|
Neigh time (%) = 0.00334692 (7.43893)
|
|
Comm time (%) = 0.00157714 (3.50538)
|
|
Outpt time (%) = 0.000917196 (2.03858)
|
|
Other time (%) = -0.203755 (-452.869)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1860 1.5731894e-10 -2213.3083 -2213.3083 -3384.0321 3384.0321
|
|
1870 1.7248815e-09 -2213.3083 -2213.3083 -3384.0323 3384.0323
|
|
1880 8.421654e-09 -2213.3083 -2213.3083 -3384.033 3384.033
|
|
1890 4.5248576e-08 -2213.3083 -2213.3083 -3384.0373 3384.0373
|
|
1900 1.7768684e-07 -2213.3084 -2213.3084 -3384.0529 3384.0529
|
|
1910 8.374008e-07 -2213.3088 -2213.3088 -3384.1291 3384.1291
|
|
1920 2.9297648e-06 -2213.3101 -2213.3101 -3384.3566 3384.3566
|
|
1930 9.9097222e-06 -2213.314 -2213.314 -3384.783 3384.783
|
|
1940 2.1699636e-05 -2213.3216 -2213.3216 -3383.8725 3383.8725
|
|
1950 3.4148528e-07 -2213.3289 -2213.3289 -3384.7772 3384.7772
|
|
1960 3.5878045e-06 -2213.3307 -2213.3307 -3383.55 3383.55
|
|
1970 9.0853878e-06 -2213.3362 -2213.3362 -3383.0089 3383.0089
|
|
1980 5.6116777e-07 -2213.3366 -2213.3366 -3383.3282 3383.3282
|
|
1990 1.181561e-06 -2213.337 -2213.337 -3383.444 3383.444
|
|
2000 1.4161104e-07 -2213.337 -2213.337 -3383.5219 3383.5219
|
|
2010 2.2998146e-07 -2213.3371 -2213.3371 -3383.3927 3383.3927
|
|
2020 3.896164e-08 -2213.3372 -2213.3372 -3383.4454 3383.4454
|
|
2030 1.1127389e-07 -2213.3372 -2213.3372 -3383.4035 3383.4035
|
|
2040 2.5339316e-07 -2213.3373 -2213.3373 -3383.358 3383.358
|
|
2050 2.3629977e-08 -2213.3373 -2213.3373 -3383.4156 3383.4156
|
|
Loop time of 0.195966 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.3082919 -2213.33734153 -2213.33734643
|
|
Force two-norm initial, final = 0.426782 0.0269619
|
|
Force max component initial, final = 0.0429426 0.0019085
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.176685 (90.1611)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161123 (0.8222)
|
|
Outpt time (%) = 0.00135279 (0.690317)
|
|
Other time (%) = 0.0163169 (8.32639)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.3373 -2213.3373 -3383.4156 3383.4156
|
|
2060 6.2786649e-13 -2213.3373 -2213.3373 -3383.4156 3383.4156
|
|
2070 6.8836752e-12 -2213.3373 -2213.3373 -3383.4156 3383.4156
|
|
2080 3.3599393e-11 -2213.3373 -2213.3373 -3383.4156 3383.4156
|
|
2090 1.8025811e-10 -2213.3373 -2213.3373 -3383.4155 3383.4155
|
|
2100 7.035564e-10 -2213.3373 -2213.3373 -3383.4152 3383.4152
|
|
2110 3.2219669e-09 -2213.3373 -2213.3373 -3383.4137 3383.4137
|
|
2120 9.9377088e-09 -2213.3374 -2213.3374 -3383.4086 3383.4086
|
|
2130 1.1611066e-08 -2213.3374 -2213.3374 -3383.3905 3383.3905
|
|
2139 1.5732884e-08 -2213.3374 -2213.3374 -3383.3951 3383.3951
|
|
Loop time of 0.0879021 on 1 procs for 89 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734643 -2213.33736179 -2213.33736279
|
|
Force two-norm initial, final = 0.0269619 0.00566693
|
|
Force max component initial, final = 0.0019085 0.000375482
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 89 89
|
|
|
|
Pair time (%) = 0.0794911 (90.4315)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000724792 (0.824545)
|
|
Outpt time (%) = 0.000540018 (0.614341)
|
|
Other time (%) = 0.00714612 (8.12964)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
|
|
Memory usage per processor = 4.28247 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 0.122708 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.050142 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.61605943 -2213.28816343 -2213.30454791
|
|
Force two-norm initial, final = 71.807 0.399572
|
|
Force max component initial, final = 6.40109 0.0884399
|
|
Final line search alpha, max atom move = 0.0727255 0.00643183
|
|
Iterations, force evaluations = 23 43
|
|
|
|
Pair time (%) = 0.24627 (491.144)
|
|
Neigh time (%) = 0.00328112 (6.54364)
|
|
Comm time (%) = 0.0016005 (3.19194)
|
|
Outpt time (%) = 0.000883102 (1.7612)
|
|
Other time (%) = -0.201892 (-402.641)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
|
|
1810 2.7616259e-10 -2213.2325 -2213.2325 -3383.8767 3383.8767
|
|
1820 3.0279871e-09 -2213.2325 -2213.2325 -3383.8778 3383.8778
|
|
1830 1.4785517e-08 -2213.2325 -2213.2325 -3383.8826 3383.8826
|
|
1840 7.9488715e-08 -2213.2326 -2213.2326 -3383.9088 3383.9088
|
|
1850 3.1277277e-07 -2213.2327 -2213.2327 -3384.0044 3384.0044
|
|
1860 1.4905247e-06 -2213.2334 -2213.2334 -3384.483 3384.483
|
|
1870 5.3992812e-06 -2213.2358 -2213.2358 -3386.0602 3386.0602
|
|
1880 2.074851e-05 -2213.2452 -2213.2452 -3391.7282 3391.7282
|
|
1890 4.8256314e-05 -2213.2646 -2213.2646 -3393.3928 3393.3928
|
|
1900 0.00012382059 -2213.3183 -2213.3183 -3384.851 3384.851
|
|
1910 6.1363064e-07 -2213.3362 -2213.3362 -3382.5257 3382.5257
|
|
1920 9.618533e-08 -2213.3366 -2213.3366 -3382.7436 3382.7436
|
|
1930 5.2386804e-07 -2213.337 -2213.337 -3383.1414 3383.1414
|
|
1940 2.7008414e-07 -2213.3371 -2213.3371 -3383.8438 3383.8438
|
|
1950 3.5338176e-08 -2213.3372 -2213.3372 -3383.3456 3383.3456
|
|
1960 1.1766346e-07 -2213.3373 -2213.3373 -3383.3459 3383.3459
|
|
1970 4.4120437e-08 -2213.3373 -2213.3373 -3383.345 3383.345
|
|
1980 1.0533083e-07 -2213.3373 -2213.3373 -3383.2746 3383.2746
|
|
1987 2.8502915e-08 -2213.3374 -2213.3374 -3383.3123 3383.3123
|
|
Loop time of 0.185137 on 1 procs for 187 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.23252773 -2213.33736247 -2213.33736446
|
|
Force two-norm initial, final = 0.565454 0.00832474
|
|
Force max component initial, final = 0.0740597 0.000987204
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 187 187
|
|
|
|
Pair time (%) = 0.166567 (89.9695)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00152779 (0.825219)
|
|
Outpt time (%) = 0.00121045 (0.653814)
|
|
Other time (%) = 0.0158319 (8.55148)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1987 0 -2213.3374 -2213.3374 -3383.3123 3383.3123
|
|
1988 4.8536399e-16 -2213.3374 -2213.3374 -3383.3123 3383.3123
|
|
Loop time of 0.0021112 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736446 -2213.33736446 -2213.33736446
|
|
Force two-norm initial, final = 0.00832474 0.00832474
|
|
Force max component initial, final = 0.000987204 0.000987204
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (88.2439)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.722756)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000232935 (11.0333)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.123186 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0493031 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.23769156 -2213.28391059 -2213.30513354
|
|
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 (%) = 0.168246 (341.248)
|
|
Neigh time (%) = 0.00333309 (6.76042)
|
|
Comm time (%) = 0.0008955 (1.81632)
|
|
Outpt time (%) = 0.000328541 (0.66637)
|
|
Other time (%) = -0.1235 (-250.491)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
|
|
1860 2.7616297e-10 -2213.2325 -2213.2325 -3383.8767 3383.8767
|
|
1870 3.0280457e-09 -2213.2325 -2213.2325 -3383.8778 3383.8778
|
|
1880 1.4787609e-08 -2213.2325 -2213.2325 -3383.8826 3383.8826
|
|
1890 7.9540513e-08 -2213.2326 -2213.2326 -3383.9089 3383.9089
|
|
1900 3.1381041e-07 -2213.2327 -2213.2327 -3384.0045 3384.0045
|
|
1910 1.5101793e-06 -2213.2334 -2213.2334 -3384.4854 3384.4854
|
|
1920 5.7458886e-06 -2213.2359 -2213.2359 -3386.0957 3386.0957
|
|
1930 2.5777425e-05 -2213.2459 -2213.2459 -3392.0755 3392.0755
|
|
1940 6.042783e-05 -2213.2675 -2213.2675 -3392.8571 3392.8571
|
|
1950 1.0382254e-06 -2213.2968 -2213.2968 -3388.4047 3388.4047
|
|
1960 1.7351336e-05 -2213.3052 -2213.3052 -3387.3288 3387.3288
|
|
1970 4.0447997e-05 -2213.3332 -2213.3332 -3384.093 3384.093
|
|
1980 8.833558e-08 -2213.3353 -2213.3353 -3383.4469 3383.4469
|
|
1990 9.230327e-07 -2213.3359 -2213.3359 -3383.524 3383.524
|
|
2000 2.8141182e-07 -2213.3361 -2213.3361 -3383.5309 3383.5309
|
|
2010 4.6467934e-08 -2213.3365 -2213.3365 -3383.4677 3383.4677
|
|
2020 2.6225007e-08 -2213.3366 -2213.3366 -3383.5138 3383.5138
|
|
2030 2.9875804e-07 -2213.3368 -2213.3368 -3383.4326 3383.4326
|
|
2040 7.3667946e-07 -2213.3372 -2213.3372 -3383.3989 3383.3989
|
|
2050 1.2928431e-09 -2213.3373 -2213.3373 -3383.4093 3383.4093
|
|
Loop time of 0.198935 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.23252773 -2213.33726129 -2213.33726166
|
|
Force two-norm initial, final = 0.565454 0.013468
|
|
Force max component initial, final = 0.0740597 0.000979676
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.178137 (89.5455)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00163031 (0.819517)
|
|
Outpt time (%) = 0.00136924 (0.688284)
|
|
Other time (%) = 0.0177982 (8.94673)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.3373 -2213.3373 -3383.4093 3383.4093
|
|
2060 1.5666759e-13 -2213.3373 -2213.3373 -3383.4093 3383.4093
|
|
2070 1.7178356e-12 -2213.3373 -2213.3373 -3383.4093 3383.4093
|
|
2080 8.3897024e-12 -2213.3373 -2213.3373 -3383.4093 3383.4093
|
|
2090 4.5141917e-11 -2213.3373 -2213.3373 -3383.4093 3383.4093
|
|
2100 1.7835619e-10 -2213.3373 -2213.3373 -3383.4094 3383.4094
|
|
2110 8.6411758e-10 -2213.3373 -2213.3373 -3383.4097 3383.4097
|
|
2120 3.4033347e-09 -2213.3373 -2213.3373 -3383.4108 3383.4108
|
|
2130 1.7135073e-08 -2213.3373 -2213.3373 -3383.4134 3383.4134
|
|
2140 4.7333163e-08 -2213.3373 -2213.3373 -3383.4051 3383.4051
|
|
2145 8.2531411e-08 -2213.3373 -2213.3373 -3383.3993 3383.3993
|
|
Loop time of 0.0939829 on 1 procs for 95 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33726166 -2213.33730967 -2213.33731584
|
|
Force two-norm initial, final = 0.013468 0.00928727
|
|
Force max component initial, final = 0.000979676 0.000627652
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 95 95
|
|
|
|
Pair time (%) = 0.0853224 (90.785)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000769615 (0.818888)
|
|
Outpt time (%) = 0.000618458 (0.658053)
|
|
Other time (%) = 0.00727248 (7.73809)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.123995 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.046206 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.78167678 -2213.25219424 -2213.26583146
|
|
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 (%) = 0.249456 (539.878)
|
|
Neigh time (%) = 0.00333524 (7.21819)
|
|
Comm time (%) = 0.00161505 (3.49532)
|
|
Outpt time (%) = 0.000965595 (2.08976)
|
|
Other time (%) = -0.209166 (-452.682)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
|
|
1910 2.7616297e-10 -2213.2325 -2213.2325 -3383.8767 3383.8767
|
|
1920 3.0280452e-09 -2213.2325 -2213.2325 -3383.8778 3383.8778
|
|
1930 1.4787593e-08 -2213.2325 -2213.2325 -3383.8826 3383.8826
|
|
1940 7.9540113e-08 -2213.2326 -2213.2326 -3383.9089 3383.9089
|
|
1950 3.1380225e-07 -2213.2327 -2213.2327 -3384.0045 3384.0045
|
|
1960 1.5100116e-06 -2213.2334 -2213.2334 -3384.4853 3384.4853
|
|
1970 5.7418848e-06 -2213.2359 -2213.2359 -3386.0953 3386.0953
|
|
1980 2.563246e-05 -2213.2459 -2213.2459 -3392.069 3392.069
|
|
1990 6.0255529e-05 -2213.2674 -2213.2674 -3392.8648 3392.8648
|
|
2000 1.0387143e-06 -2213.2968 -2213.2968 -3388.4187 3388.4187
|
|
2010 1.7197523e-05 -2213.3051 -2213.3051 -3387.3414 3387.3414
|
|
2020 4.1895549e-05 -2213.3333 -2213.3333 -3384.1741 3384.1741
|
|
2030 8.5686802e-08 -2213.3354 -2213.3354 -3383.4311 3383.4311
|
|
2040 8.7455347e-07 -2213.336 -2213.336 -3383.5066 3383.5066
|
|
2050 2.6037287e-07 -2213.3362 -2213.3362 -3383.5273 3383.5273
|
|
2060 4.4596158e-08 -2213.3366 -2213.3366 -3383.4583 3383.4583
|
|
2070 2.4669045e-08 -2213.3366 -2213.3366 -3383.5115 3383.5115
|
|
2080 2.8302391e-07 -2213.3368 -2213.3368 -3383.4279 3383.4279
|
|
2090 7.3916618e-07 -2213.3372 -2213.3372 -3383.405 3383.405
|
|
2100 1.7811361e-09 -2213.3373 -2213.3373 -3383.4137 3383.4137
|
|
Loop time of 0.193756 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.23252773 -2213.33727192 -2213.33727234
|
|
Force two-norm initial, final = 0.565454 0.0119478
|
|
Force max component initial, final = 0.0740597 0.000820925
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.176991 (91.3472)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161719 (0.834654)
|
|
Outpt time (%) = 0.00133586 (0.689454)
|
|
Other time (%) = 0.0138123 (7.12871)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.3373 -2213.3373 -3383.4137 3383.4137
|
|
2110 1.232953e-13 -2213.3373 -2213.3373 -3383.4137 3383.4137
|
|
2120 1.351913e-12 -2213.3373 -2213.3373 -3383.4137 3383.4137
|
|
2130 6.6023346e-12 -2213.3373 -2213.3373 -3383.4137 3383.4137
|
|
2140 3.5522234e-11 -2213.3373 -2213.3373 -3383.4137 3383.4137
|
|
2150 1.4021491e-10 -2213.3373 -2213.3373 -3383.4138 3383.4138
|
|
2160 6.7781088e-10 -2213.3373 -2213.3373 -3383.4138 3383.4138
|
|
2170 2.5917067e-09 -2213.3373 -2213.3373 -3383.4139 3383.4139
|
|
2180 1.2179415e-08 -2213.3373 -2213.3373 -3383.4134 3383.4134
|
|
2190 4.2237617e-08 -2213.3373 -2213.3373 -3383.4049 3383.4049
|
|
2195 7.9942577e-08 -2213.3373 -2213.3373 -3383.3991 3383.3991
|
|
Loop time of 0.0928531 on 1 procs for 95 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33727234 -2213.33731493 -2213.33732078
|
|
Force two-norm initial, final = 0.0119478 0.00895011
|
|
Force max component initial, final = 0.000820925 0.000595184
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 95 95
|
|
|
|
Pair time (%) = 0.084573 (91.0826)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000772238 (0.831677)
|
|
Outpt time (%) = 0.000602245 (0.6486)
|
|
Other time (%) = 0.00690556 (7.43708)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
|
|
Memory usage per processor = 4.28247 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 14545.601 -14545.601
|
|
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 0.123065 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.0433941 on 1 procs for 19 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2040.45305646 -2213.20940646 -2213.22614687
|
|
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 (%) = 0.245104 (564.832)
|
|
Neigh time (%) = 0.00332189 (7.65516)
|
|
Comm time (%) = 0.00158668 (3.65643)
|
|
Outpt time (%) = 0.000929356 (2.14166)
|
|
Other time (%) = -0.207548 (-478.286)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1850 0 -2213.3045 -2213.3045 -3397.6575 3397.6575
|
|
1860 1.3789885e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573
|
|
1870 1.5119871e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555
|
|
1880 7.3829377e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479
|
|
1890 3.9688634e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061
|
|
1900 1.5617044e-07 -2213.3046 -2213.3046 -3397.4539 3397.4539
|
|
1910 7.4349947e-07 -2213.305 -2213.305 -3396.6897 3396.6897
|
|
1920 2.7098311e-06 -2213.3062 -2213.3062 -3394.1477 3394.1477
|
|
1930 1.0971093e-05 -2213.3107 -2213.3107 -3385.0656 3385.0656
|
|
1940 2.3950572e-05 -2213.3206 -2213.3206 -3385.851 3385.851
|
|
1950 2.6953194e-05 -2213.3331 -2213.3331 -3383.893 3383.893
|
|
1960 1.1311806e-06 -2213.3358 -2213.3358 -3380.4284 3380.4284
|
|
1970 3.3908126e-07 -2213.3362 -2213.3362 -3384.0812 3384.0812
|
|
1980 1.1688336e-06 -2213.3368 -2213.3368 -3383.31 3383.31
|
|
1990 5.0887744e-08 -2213.3373 -2213.3373 -3381.3357 3381.3357
|
|
2000 1.2470685e-08 -2213.3373 -2213.3373 -3383.8885 3383.8885
|
|
2010 6.6652201e-08 -2213.3374 -2213.3374 -3383.5426 3383.5426
|
|
2020 1.9851398e-09 -2213.3374 -2213.3374 -3383.0402 3383.0402
|
|
2029 1.0559602e-08 -2213.3374 -2213.3374 -3383.4543 3383.4543
|
|
Loop time of 0.178432 on 1 procs for 179 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30454791 -2213.33737808 -2213.33737923
|
|
Force two-norm initial, final = 0.399572 0.00376407
|
|
Force max component initial, final = 0.0884399 0.00042445
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 179 179
|
|
|
|
Pair time (%) = 0.159827 (89.5732)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145578 (0.815876)
|
|
Outpt time (%) = 0.00115442 (0.646982)
|
|
Other time (%) = 0.0159945 (8.96395)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2029 0 -2213.3374 -2213.3374 -3383.4543 3383.4543
|
|
2030 9.9229815e-17 -2213.3374 -2213.3374 -3383.4543 3383.4543
|
|
Loop time of 0.00239921 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737923 -2213.33737923 -2213.33737923
|
|
Force two-norm initial, final = 0.00376407 0.00376407
|
|
Force max component initial, final = 0.00042445 0.00042445
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00201511 (83.9909)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.695618)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000367403 (15.3135)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.123867 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0422959 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.11430571 -2213.26611314 -2213.27987891
|
|
Force two-norm initial, final = 68.8161 1.09635
|
|
Force max component initial, final = 7.08451 0.107427
|
|
Final line search alpha, max atom move = 0.0253615 0.00272451
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.162191 (383.467)
|
|
Neigh time (%) = 0.00331879 (7.84659)
|
|
Comm time (%) = 0.000836849 (1.97856)
|
|
Outpt time (%) = 0.000335217 (0.79255)
|
|
Other time (%) = -0.124386 (-294.085)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 0 -2213.3045 -2213.3045 -3397.6575 3397.6575
|
|
1910 1.3789893e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573
|
|
1920 1.5120001e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555
|
|
1930 7.3834024e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479
|
|
1940 3.9700126e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061
|
|
1950 1.5639943e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538
|
|
1960 7.4773071e-07 -2213.305 -2213.305 -3396.6881 3396.6881
|
|
1970 2.778292e-06 -2213.3062 -2213.3062 -3394.1242 3394.1242
|
|
1980 1.1914699e-05 -2213.3108 -2213.3108 -3384.8877 3384.8877
|
|
1990 3.0406609e-05 -2213.3216 -2213.3216 -3386.7109 3386.7109
|
|
2000 2.4815959e-07 -2213.3301 -2213.3301 -3383.0242 3383.0242
|
|
2010 3.7046653e-06 -2213.3319 -2213.3319 -3384.6227 3384.6227
|
|
2020 2.2595414e-07 -2213.3343 -2213.3343 -3383.5823 3383.5823
|
|
2030 2.2810738e-06 -2213.3354 -2213.3354 -3383.1095 3383.1095
|
|
2040 4.2480001e-07 -2213.3356 -2213.3356 -3383.9379 3383.9379
|
|
2050 1.5157328e-06 -2213.3365 -2213.3365 -3383.4803 3383.4803
|
|
2060 4.087296e-08 -2213.3372 -2213.3372 -3383.7225 3383.7225
|
|
2070 4.1014494e-08 -2213.3372 -2213.3372 -3383.2114 3383.2114
|
|
2080 1.7537549e-07 -2213.3373 -2213.3373 -3383.0934 3383.0934
|
|
2090 2.0916459e-09 -2213.3373 -2213.3373 -3383.4842 3383.4842
|
|
2100 2.5288746e-08 -2213.3373 -2213.3373 -3383.3885 3383.3885
|
|
Loop time of 0.197684 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.30454791 -2213.3373414 -2213.33734447
|
|
Force two-norm initial, final = 0.399572 0.00724392
|
|
Force max component initial, final = 0.0884399 0.000445918
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.17789 (89.9872)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00160837 (0.813607)
|
|
Outpt time (%) = 0.00135589 (0.685886)
|
|
Other time (%) = 0.0168295 (8.51333)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.3373 -2213.3373 -3383.3885 3383.3885
|
|
2110 4.5322931e-14 -2213.3373 -2213.3373 -3383.3885 3383.3885
|
|
2120 4.9695878e-13 -2213.3373 -2213.3373 -3383.3885 3383.3885
|
|
2130 2.4269833e-12 -2213.3373 -2213.3373 -3383.3885 3383.3885
|
|
2140 1.3057754e-11 -2213.3373 -2213.3373 -3383.3885 3383.3885
|
|
2150 5.153461e-11 -2213.3373 -2213.3373 -3383.3887 3383.3887
|
|
2160 2.4908872e-10 -2213.3373 -2213.3373 -3383.3894 3383.3894
|
|
2167 6.3257208e-10 -2213.3373 -2213.3373 -3383.3907 3383.3907
|
|
Loop time of 0.0667078 on 1 procs for 67 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734447 -2213.33734481 -2213.33734486
|
|
Force two-norm initial, final = 0.00724392 0.00720593
|
|
Force max component initial, final = 0.000445918 0.000441026
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 67 67
|
|
|
|
Pair time (%) = 0.0601144 (90.1159)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000548363 (0.822036)
|
|
Outpt time (%) = 0.000402927 (0.604018)
|
|
Other time (%) = 0.00564218 (8.45804)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.123233 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0475311 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 = 0.0499459 0.00527259
|
|
Iterations, force evaluations = 21 41
|
|
|
|
Pair time (%) = 0.224823 (473.002)
|
|
Neigh time (%) = 0.00333595 (7.01846)
|
|
Comm time (%) = 0.00141168 (2.97)
|
|
Outpt time (%) = 0.000734091 (1.54444)
|
|
Other time (%) = -0.182774 (-384.535)
|
|
|
|
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: 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.3045 -2213.3045 -3397.6575 3397.6575
|
|
1960 1.3789894e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573
|
|
1970 1.5120003e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555
|
|
1980 7.3834082e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479
|
|
1990 3.9700268e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061
|
|
2000 1.5640212e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538
|
|
2010 7.4776824e-07 -2213.305 -2213.305 -3396.688 3396.688
|
|
2020 2.7780469e-06 -2213.3062 -2213.3062 -3394.1242 3394.1242
|
|
2030 1.188478e-05 -2213.3108 -2213.3108 -3384.892 3384.892
|
|
2040 3.0562032e-05 -2213.3216 -2213.3216 -3386.731 3386.731
|
|
2050 2.476973e-07 -2213.3301 -2213.3301 -3382.9769 3382.9769
|
|
2060 3.7364832e-06 -2213.3319 -2213.3319 -3384.6238 3384.6238
|
|
2070 6.9721333e-06 -2213.3366 -2213.3366 -3383.0168 3383.0168
|
|
2080 9.4613385e-08 -2213.3369 -2213.3369 -3384.9637 3384.9637
|
|
2090 3.741307e-07 -2213.3371 -2213.3371 -3383.1659 3383.1659
|
|
2100 6.6155298e-08 -2213.3371 -2213.3371 -3382.8223 3382.8223
|
|
2110 4.2942874e-08 -2213.3372 -2213.3372 -3383.7868 3383.7868
|
|
2120 1.0146668e-08 -2213.3372 -2213.3372 -3383.2245 3383.2245
|
|
2130 5.9800653e-08 -2213.3373 -2213.3373 -3383.4879 3383.4879
|
|
2140 1.2899035e-07 -2213.3374 -2213.3374 -3383.6775 3383.6775
|
|
2150 1.4795298e-09 -2213.3374 -2213.3374 -3383.5245 3383.5245
|
|
Loop time of 0.194622 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.30454791 -2213.33737027 -2213.33737066
|
|
Force two-norm initial, final = 0.399572 0.0120219
|
|
Force max component initial, final = 0.0884399 0.000666071
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.177448 (91.1755)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161028 (0.827388)
|
|
Outpt time (%) = 0.00136662 (0.702189)
|
|
Other time (%) = 0.0141976 (7.29495)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.3374 -2213.3374 -3383.5245 3383.5245
|
|
2160 1.2482824e-13 -2213.3374 -2213.3374 -3383.5245 3383.5245
|
|
2170 1.3685853e-12 -2213.3374 -2213.3374 -3383.5244 3383.5244
|
|
2180 6.6805972e-12 -2213.3374 -2213.3374 -3383.5244 3383.5244
|
|
2190 3.5853789e-11 -2213.3374 -2213.3374 -3383.5238 3383.5238
|
|
2200 1.4016241e-10 -2213.3374 -2213.3374 -3383.522 3383.522
|
|
2210 6.4663354e-10 -2213.3374 -2213.3374 -3383.5125 3383.5125
|
|
2220 2.0791118e-09 -2213.3374 -2213.3374 -3383.4809 3383.4809
|
|
2230 4.148256e-09 -2213.3374 -2213.3374 -3383.3703 3383.3703
|
|
2239 6.1538236e-09 -2213.3374 -2213.3374 -3383.38 3383.38
|
|
Loop time of 0.0877039 on 1 procs for 89 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737066 -2213.33737554 -2213.33737596
|
|
Force two-norm initial, final = 0.0120219 0.00396607
|
|
Force max component initial, final = 0.000666071 0.000241235
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 89 89
|
|
|
|
Pair time (%) = 0.0794194 (90.5539)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000730991 (0.833476)
|
|
Outpt time (%) = 0.000542879 (0.618991)
|
|
Other time (%) = 0.0070107 (7.9936)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 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 0.12345 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 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 0.041358 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.17233081 -2213.1882074 -2213.20642056
|
|
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 (%) = 0.238229 (576.017)
|
|
Neigh time (%) = 0.00336909 (8.14617)
|
|
Comm time (%) = 0.00153232 (3.70501)
|
|
Outpt time (%) = 0.000885248 (2.14045)
|
|
Other time (%) = -0.202658 (-490.009)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.26612 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.3045 -2213.3045 -3397.6575 3397.6575
|
|
2010 1.3789893e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573
|
|
2020 1.5119994e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555
|
|
2030 7.3833771e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479
|
|
2040 3.9699497e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061
|
|
2050 1.5638664e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538
|
|
2060 7.4747291e-07 -2213.305 -2213.305 -3396.6882 3396.6882
|
|
2070 2.7726758e-06 -2213.3062 -2213.3062 -3394.126 3394.126
|
|
2080 1.1804272e-05 -2213.3108 -2213.3108 -3384.9074 3384.9074
|
|
2090 3.0482027e-05 -2213.3215 -2213.3215 -3386.7269 3386.7269
|
|
2100 2.4739115e-07 -2213.3301 -2213.3301 -3382.9784 3382.9784
|
|
2110 3.6877945e-06 -2213.3319 -2213.3319 -3384.6422 3384.6422
|
|
2120 7.2209586e-06 -2213.3366 -2213.3366 -3382.6617 3382.6617
|
|
2130 9.4322519e-08 -2213.3369 -2213.3369 -3385.0963 3385.0963
|
|
2140 3.6383528e-07 -2213.3371 -2213.3371 -3383.0697 3383.0697
|
|
2150 6.4367723e-08 -2213.3372 -2213.3372 -3382.8003 3382.8003
|
|
2160 4.0538246e-08 -2213.3372 -2213.3372 -3383.7969 3383.7969
|
|
2170 9.7654381e-09 -2213.3373 -2213.3373 -3383.2176 3383.2176
|
|
2180 5.6945351e-08 -2213.3373 -2213.3373 -3383.4965 3383.4965
|
|
2190 1.2347829e-07 -2213.3374 -2213.3374 -3383.7126 3383.7126
|
|
2200 1.6049583e-09 -2213.3374 -2213.3374 -3383.5375 3383.5375
|
|
Loop time of 0.19443 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.30454791 -2213.33737032 -2213.33737075
|
|
Force two-norm initial, final = 0.399572 0.0125035
|
|
Force max component initial, final = 0.0884399 0.000692433
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.177482 (91.2834)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161099 (0.828572)
|
|
Outpt time (%) = 0.00134206 (0.690252)
|
|
Other time (%) = 0.0139947 (7.1978)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.26612 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.3374 -2213.3374 -3383.5375 3383.5375
|
|
2210 1.3502983e-13 -2213.3374 -2213.3374 -3383.5375 3383.5375
|
|
2220 1.4804332e-12 -2213.3374 -2213.3374 -3383.5374 3383.5374
|
|
2230 7.2265989e-12 -2213.3374 -2213.3374 -3383.5373 3383.5373
|
|
2240 3.878445e-11 -2213.3374 -2213.3374 -3383.5368 3383.5368
|
|
2250 1.5163391e-10 -2213.3374 -2213.3374 -3383.5347 3383.5347
|
|
2260 6.9971054e-10 -2213.3374 -2213.3374 -3383.5243 3383.5243
|
|
2270 2.2560419e-09 -2213.3374 -2213.3374 -3383.4894 3383.4894
|
|
2280 4.4375911e-09 -2213.3374 -2213.3374 -3383.3658 3383.3658
|
|
2290 6.6794087e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
2296 1.0476423e-08 -2213.3374 -2213.3374 -3383.4255 3383.4255
|
|
Loop time of 0.0933969 on 1 procs for 96 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737075 -2213.33737946 -2213.33738036
|
|
Force two-norm initial, final = 0.0125035 0.00325743
|
|
Force max component initial, final = 0.000692433 0.000206519
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 96 96
|
|
|
|
Pair time (%) = 0.0855443 (91.5923)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000776291 (0.831174)
|
|
Outpt time (%) = 0.000607967 (0.65095)
|
|
Other time (%) = 0.0064683 (6.9256)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.26612 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 0.123152 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 0.044847 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.46058532 -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 (%) = 0.247555 (551.999)
|
|
Neigh time (%) = 0.00332594 (7.41619)
|
|
Comm time (%) = 0.00159836 (3.56402)
|
|
Outpt time (%) = 0.000936985 (2.08929)
|
|
Other time (%) = -0.20857 (-465.069)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.76203 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.3045 -2213.3045 -3397.6575 3397.6575
|
|
2060 1.3789893e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573
|
|
2070 1.5119995e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555
|
|
2080 7.3833806e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479
|
|
2090 3.9699586e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061
|
|
2100 1.5638856e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538
|
|
2110 7.4752075e-07 -2213.305 -2213.305 -3396.6881 3396.6881
|
|
2120 2.7742946e-06 -2213.3062 -2213.3062 -3394.1255 3394.1255
|
|
2130 1.1852594e-05 -2213.3108 -2213.3108 -3384.8997 3384.8997
|
|
2140 3.0211501e-05 -2213.3215 -2213.3215 -3386.692 3386.692
|
|
2150 2.4796811e-07 -2213.3301 -2213.3301 -3383.0093 3383.0093
|
|
2160 3.7148905e-06 -2213.3319 -2213.3319 -3384.6258 3384.6258
|
|
2170 6.9077368e-06 -2213.3365 -2213.3365 -3383.2324 3383.2324
|
|
2180 9.3378124e-08 -2213.3369 -2213.3369 -3384.8678 3384.8678
|
|
2190 2.587895e-08 -2213.337 -2213.337 -3382.546 3382.546
|
|
2200 1.1325332e-07 -2213.337 -2213.337 -3383.9413 3383.9413
|
|
2210 3.9136646e-07 -2213.3372 -2213.3372 -3383.6783 3383.6783
|
|
2220 2.0208531e-09 -2213.3373 -2213.3373 -3383.3384 3383.3384
|
|
2230 3.4334712e-08 -2213.3373 -2213.3373 -3383.4486 3383.4486
|
|
2240 1.2346908e-07 -2213.3373 -2213.3373 -3383.4526 3383.4526
|
|
2250 3.1647484e-11 -2213.3374 -2213.3374 -3383.4097 3383.4097
|
|
Loop time of 0.19438 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.30454791 -2213.33736699 -2213.33736699
|
|
Force two-norm initial, final = 0.399572 0.00645679
|
|
Force max component initial, final = 0.0884399 0.000431031
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.17744 (91.2849)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00157905 (0.81235)
|
|
Outpt time (%) = 0.00134802 (0.693496)
|
|
Other time (%) = 0.0140133 (7.20922)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.76203 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.3374 -2213.3374 -3383.4097 3383.4097
|
|
2260 3.600841e-14 -2213.3374 -2213.3374 -3383.4097 3383.4097
|
|
2270 3.948146e-13 -2213.3374 -2213.3374 -3383.4097 3383.4097
|
|
2280 1.9279202e-12 -2213.3374 -2213.3374 -3383.4097 3383.4097
|
|
2290 1.0365301e-11 -2213.3374 -2213.3374 -3383.4096 3383.4096
|
|
2300 4.0817777e-11 -2213.3374 -2213.3374 -3383.4094 3383.4094
|
|
2310 1.9487093e-10 -2213.3374 -2213.3374 -3383.4085 3383.4085
|
|
2320 7.2364999e-10 -2213.3374 -2213.3374 -3383.4056 3383.4056
|
|
2330 3.0490167e-09 -2213.3374 -2213.3374 -3383.3956 3383.3956
|
|
2340 8.2579153e-09 -2213.3374 -2213.3374 -3383.3973 3383.3973
|
|
2350 1.7757842e-08 -2213.3374 -2213.3374 -3383.3911 3383.3911
|
|
2360 7.8073646e-09 -2213.3374 -2213.3374 -3383.4224 3383.4224
|
|
2370 5.2616552e-08 -2213.3335 -2213.3335 -3382.0787 3382.0787
|
|
2380 1.4624629e-05 -2213.3362 -2213.3362 -3383.9038 3383.9038
|
|
2390 1.9470935e-07 -2213.3322 -2213.3322 -3383.0516 3383.0516
|
|
2400 8.0179956e-07 -2213.3353 -2213.3353 -3382.6696 3382.6696
|
|
2410 8.7757005e-07 -2213.3357 -2213.3357 -3383.5374 3383.5374
|
|
2420 9.3687428e-07 -2213.3371 -2213.3371 -3383.6474 3383.6474
|
|
2430 3.3951242e-07 -2213.3371 -2213.3371 -3383.3533 3383.3533
|
|
2440 1.5404041e-06 -2213.3374 -2213.3374 -3383.3198 3383.3198
|
|
2450 1.0209608e-07 -2213.3374 -2213.3374 -3383.3769 3383.3769
|
|
Loop time of 0.236389 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736699 -2213.33736946 -2213.33736536
|
|
Force two-norm initial, final = 0.00645679 0.0414351
|
|
Force max component initial, final = 0.000431031 0.00169892
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.176347 (74.6006)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00162339 (0.686746)
|
|
Outpt time (%) = 0.00136924 (0.579231)
|
|
Other time (%) = 0.0570488 (24.1334)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.76203 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
|
|
Memory usage per processor = 4.28247 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 0.124213 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.0396991 on 1 procs for 19 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.428723 -2213.23816192 -2213.25647364
|
|
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 (%) = 0.334961 (843.751)
|
|
Neigh time (%) = 0.0027082 (6.82181)
|
|
Comm time (%) = 0.00240088 (6.04768)
|
|
Outpt time (%) = 0.00171208 (4.31265)
|
|
Other time (%) = -0.302083 (-760.933)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
|
|
1960 1.0381574e-09 -2213.2799 -2213.2799 -3383.5968 3383.5968
|
|
1970 1.1382192e-08 -2213.2799 -2213.2799 -3383.598 3383.598
|
|
1980 5.5562815e-08 -2213.2799 -2213.2799 -3383.6034 3383.6034
|
|
1990 2.9825807e-07 -2213.2801 -2213.2801 -3383.633 3383.633
|
|
2000 1.166754e-06 -2213.2806 -2213.2806 -3383.7399 3383.7399
|
|
2010 5.4025521e-06 -2213.2832 -2213.2832 -3384.2608 3384.2608
|
|
2020 1.7532257e-05 -2213.2907 -2213.2907 -3385.805 3385.805
|
|
2030 3.4449575e-05 -2213.3044 -2213.3044 -3388.8127 3388.8127
|
|
2040 2.8696599e-05 -2213.3147 -2213.3147 -3386.7747 3386.7747
|
|
2050 3.8700616e-05 -2213.3304 -2213.3304 -3384.2881 3384.2881
|
|
2060 1.3718631e-05 -2213.3346 -2213.3346 -3382.062 3382.062
|
|
2070 1.1716571e-06 -2213.3353 -2213.3353 -3382.3667 3382.3667
|
|
2080 1.9738961e-06 -2213.3362 -2213.3362 -3382.9414 3382.9414
|
|
2090 7.8869034e-08 -2213.3368 -2213.3368 -3383.3167 3383.3167
|
|
2100 1.422155e-07 -2213.3371 -2213.3371 -3383.5351 3383.5351
|
|
2110 2.7497397e-07 -2213.3372 -2213.3372 -3383.5412 3383.5412
|
|
2120 1.3555968e-07 -2213.3373 -2213.3373 -3383.4115 3383.4115
|
|
2130 1.2655996e-08 -2213.3373 -2213.3373 -3383.429 3383.429
|
|
2140 2.0949935e-08 -2213.3373 -2213.3373 -3383.4101 3383.4101
|
|
2147 5.788959e-08 -2213.3374 -2213.3374 -3383.397 3383.397
|
|
Loop time of 0.194961 on 1 procs for 197 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27987891 -2213.33735565 -2213.33735973
|
|
Force two-norm initial, final = 1.09635 0.00760035
|
|
Force max component initial, final = 0.107427 0.000591045
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 197 197
|
|
|
|
Pair time (%) = 0.175469 (90.0021)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159168 (0.816411)
|
|
Outpt time (%) = 0.00131178 (0.672842)
|
|
Other time (%) = 0.0165884 (8.50861)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2147 0 -2213.3374 -2213.3374 -3383.397 3383.397
|
|
2148 4.0456963e-16 -2213.3374 -2213.3374 -3383.397 3383.397
|
|
Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735973 -2213.33735973 -2213.33735973
|
|
Force two-norm initial, final = 0.00760035 0.00760035
|
|
Force max component initial, final = 0.000591045 0.000591045
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186801 (87.5321)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.74852)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000250101 (11.7194)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 13526.516 -13526.516
|
|
2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201
|
|
Loop time of 0.123164 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0414689 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.05508125 -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 (%) = 0.160563 (387.189)
|
|
Neigh time (%) = 0.00332689 (8.02263)
|
|
Comm time (%) = 0.000814438 (1.96397)
|
|
Outpt time (%) = 0.000329256 (0.793984)
|
|
Other time (%) = -0.123565 (-297.97)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14252 ave 14252 max 14252 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14252
|
|
Ave neighs/atom = 27.8904
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
|
|
2010 1.0381571e-09 -2213.2799 -2213.2799 -3383.5968 3383.5968
|
|
2020 1.1382144e-08 -2213.2799 -2213.2799 -3383.598 3383.598
|
|
2030 5.5561117e-08 -2213.2799 -2213.2799 -3383.6034 3383.6034
|
|
2040 2.9821606e-07 -2213.2801 -2213.2801 -3383.633 3383.633
|
|
2050 1.1659143e-06 -2213.2806 -2213.2806 -3383.7398 3383.7398
|
|
2060 5.3868331e-06 -2213.2832 -2213.2832 -3384.2602 3384.2602
|
|
2070 1.7269574e-05 -2213.2906 -2213.2906 -3385.7974 3385.7974
|
|
2080 3.275708e-05 -2213.3043 -2213.3043 -3388.8019 3388.8019
|
|
2090 2.9562849e-05 -2213.3146 -2213.3146 -3386.771 3386.771
|
|
2100 4.169359e-05 -2213.3306 -2213.3306 -3383.8692 3383.8692
|
|
2110 1.63991e-05 -2213.3346 -2213.3346 -3382.0335 3382.0335
|
|
2120 1.4965008e-06 -2213.3354 -2213.3354 -3382.2865 3382.2865
|
|
2130 2.2478312e-06 -2213.3362 -2213.3362 -3382.8627 3382.8627
|
|
2140 7.9888951e-07 -2213.3369 -2213.3369 -3383.4255 3383.4255
|
|
2150 7.2364742e-08 -2213.337 -2213.337 -3383.2913 3383.2913
|
|
2160 2.3748073e-07 -2213.3371 -2213.3371 -3383.2828 3383.2828
|
|
2170 6.5168045e-09 -2213.3373 -2213.3373 -3383.3803 3383.3803
|
|
2180 3.2079435e-09 -2213.3373 -2213.3373 -3383.4321 3383.4321
|
|
Loop time of 0.175265 on 1 procs for 180 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27987891 -2213.33733486 -2213.33733535
|
|
Force two-norm initial, final = 1.09635 0.00946792
|
|
Force max component initial, final = 0.107427 0.000766604
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 180 180
|
|
|
|
Pair time (%) = 0.160015 (91.2989)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00144196 (0.822728)
|
|
Outpt time (%) = 0.00114393 (0.652687)
|
|
Other time (%) = 0.0126641 (7.22567)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2180 0 -2213.3373 -2213.3373 -3383.4321 3383.4321
|
|
2181 6.2782096e-16 -2213.3373 -2213.3373 -3383.4321 3383.4321
|
|
Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733535 -2213.33733535 -2213.33733535
|
|
Force two-norm initial, final = 0.00946792 0.00946792
|
|
Force max component initial, final = 0.000766604 0.000766604
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186014 (89.6885)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.827681)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000196695 (9.48385)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.123472 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0414779 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.09120484 -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 (%) = 0.160844 (387.782)
|
|
Neigh time (%) = 0.00335789 (8.0956)
|
|
Comm time (%) = 0.000824213 (1.98711)
|
|
Outpt time (%) = 0.000333071 (0.803007)
|
|
Other time (%) = -0.123881 (-298.668)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
|
|
2060 1.038157e-09 -2213.2799 -2213.2799 -3383.5968 3383.5968
|
|
2070 1.1382136e-08 -2213.2799 -2213.2799 -3383.598 3383.598
|
|
2080 5.5560822e-08 -2213.2799 -2213.2799 -3383.6034 3383.6034
|
|
2090 2.9820877e-07 -2213.2801 -2213.2801 -3383.633 3383.633
|
|
2100 1.1657695e-06 -2213.2806 -2213.2806 -3383.7398 3383.7398
|
|
2110 5.3842042e-06 -2213.2832 -2213.2832 -3384.2601 3384.2601
|
|
2120 1.7231858e-05 -2213.2906 -2213.2906 -3385.7963 3385.7963
|
|
2130 3.2800108e-05 -2213.3043 -2213.3043 -3388.8002 3388.8002
|
|
2140 2.9504359e-05 -2213.3147 -2213.3147 -3386.7544 3386.7544
|
|
2150 4.1301849e-05 -2213.3306 -2213.3306 -3383.9176 3383.9176
|
|
2160 1.6131729e-05 -2213.3346 -2213.3346 -3382.0358 3382.0358
|
|
2170 1.4825184e-06 -2213.3354 -2213.3354 -3382.2925 3382.2925
|
|
2180 2.2317604e-06 -2213.3362 -2213.3362 -3382.8701 3382.8701
|
|
2190 7.8347764e-07 -2213.3369 -2213.3369 -3383.4263 3383.4263
|
|
2200 7.1543356e-08 -2213.337 -2213.337 -3383.2943 3383.2943
|
|
2210 2.3853478e-07 -2213.3371 -2213.3371 -3383.283 3383.283
|
|
2220 5.0379993e-09 -2213.3373 -2213.3373 -3383.3911 3383.3911
|
|
2230 9.7072309e-09 -2213.3373 -2213.3373 -3383.4383 3383.4383
|
|
2240 1.5168102e-08 -2213.3373 -2213.3373 -3383.4053 3383.4053
|
|
2243 3.0741815e-08 -2213.3373 -2213.3373 -3383.4107 3383.4107
|
|
Loop time of 0.18939 on 1 procs for 193 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27987891 -2213.3373446 -2213.33734704
|
|
Force two-norm initial, final = 1.09635 0.00736475
|
|
Force max component initial, final = 0.107427 0.000557859
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 193 193
|
|
|
|
Pair time (%) = 0.171663 (90.6398)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00155878 (0.823053)
|
|
Outpt time (%) = 0.00129104 (0.681681)
|
|
Other time (%) = 0.0148776 (7.85551)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2243 0 -2213.3373 -2213.3373 -3383.4107 3383.4107
|
|
2244 3.7987647e-16 -2213.3373 -2213.3373 -3383.4107 3383.4107
|
|
Loop time of 0.00212502 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734704 -2213.33734704 -2213.33734704
|
|
Force two-norm initial, final = 0.00736475 0.00736475
|
|
Force max component initial, final = 0.000557859 0.000557859
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187087 (88.0399)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.695613)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000239372 (11.2644)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
|
|
Memory usage per processor = 4.28247 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 0.122342 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.0521381 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2031.65019104 -2213.25849858 -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 0.00289393
|
|
Iterations, force evaluations = 21 46
|
|
|
|
Pair time (%) = 0.170954 (327.887)
|
|
Neigh time (%) = 0.00264692 (5.07675)
|
|
Comm time (%) = 0.000879526 (1.68692)
|
|
Outpt time (%) = 0.000330925 (0.634709)
|
|
Other time (%) = -0.122674 (-235.286)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
|
|
2010 4.5847101e-10 -2213.2565 -2213.2565 -3397.7828 3397.7828
|
|
2020 5.026686e-09 -2213.2565 -2213.2565 -3397.782 3397.782
|
|
2030 2.4539827e-08 -2213.2565 -2213.2565 -3397.7786 3397.7786
|
|
2040 1.3178162e-07 -2213.2566 -2213.2566 -3397.7598 3397.7598
|
|
2050 5.1626655e-07 -2213.2568 -2213.2568 -3397.6912 3397.6912
|
|
2060 2.4088628e-06 -2213.2579 -2213.2579 -3397.3405 3397.3405
|
|
2070 8.0382135e-06 -2213.2614 -2213.2614 -3396.0937 3396.0937
|
|
2080 2.0313987e-05 -2213.2702 -2213.2702 -3390.4869 3390.4869
|
|
2090 3.5310658e-05 -2213.2841 -2213.2841 -3388.5985 3388.5985
|
|
2100 8.283289e-05 -2213.3212 -2213.3212 -3382.5162 3382.5162
|
|
2110 4.0266715e-06 -2213.3333 -2213.3333 -3379.75 3379.75
|
|
2120 1.290595e-06 -2213.3366 -2213.3366 -3383.3998 3383.3998
|
|
2130 1.0471954e-07 -2213.3367 -2213.3367 -3383.3657 3383.3657
|
|
2140 3.61988e-07 -2213.3369 -2213.3369 -3383.2341 3383.2341
|
|
2150 6.0850547e-07 -2213.3372 -2213.3372 -3383.1593 3383.1593
|
|
2160 1.650873e-09 -2213.3373 -2213.3373 -3383.3702 3383.3702
|
|
2170 1.6050754e-08 -2213.3373 -2213.3373 -3383.4375 3383.4375
|
|
2174 3.7997451e-08 -2213.3373 -2213.3373 -3383.4308 3383.4308
|
|
Loop time of 0.168255 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25647364 -2213.33734403 -2213.3373482
|
|
Force two-norm initial, final = 0.728571 0.00800401
|
|
Force max component initial, final = 0.0742721 0.000718588
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.154706 (91.9472)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143385 (0.852188)
|
|
Outpt time (%) = 0.0011487 (0.682714)
|
|
Other time (%) = 0.0109668 (6.51795)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2174 0 -2213.3373 -2213.3373 -3383.4308 3383.4308
|
|
2175 4.4868499e-16 -2213.3373 -2213.3373 -3383.4308 3383.4308
|
|
Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373482 -2213.3373482 -2213.3373482
|
|
Force two-norm initial, final = 0.00800401 0.00800401
|
|
Force max component initial, final = 0.000718588 0.000718588
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186205 (89.7804)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.827681)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000194788 (9.39188)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.122934 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.041471 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 = 0.0576955 0.00416645
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.160329 (386.605)
|
|
Neigh time (%) = 0.0033319 (8.03429)
|
|
Comm time (%) = 0.000814199 (1.9633)
|
|
Outpt time (%) = 0.00033927 (0.818089)
|
|
Other time (%) = -0.123343 (-297.421)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
|
|
2060 4.5847098e-10 -2213.2565 -2213.2565 -3397.7828 3397.7828
|
|
2070 5.0266799e-09 -2213.2565 -2213.2565 -3397.782 3397.782
|
|
2080 2.4539611e-08 -2213.2565 -2213.2565 -3397.7786 3397.7786
|
|
2090 1.3177628e-07 -2213.2566 -2213.2566 -3397.7598 3397.7598
|
|
2100 5.161599e-07 -2213.2568 -2213.2568 -3397.6913 3397.6913
|
|
2110 2.4068685e-06 -2213.2579 -2213.2579 -3397.3406 3397.3406
|
|
2120 8.0052656e-06 -2213.2614 -2213.2614 -3396.0956 3396.0956
|
|
2130 2.0108998e-05 -2213.2702 -2213.2702 -3390.5131 3390.5131
|
|
2140 3.6251626e-05 -2213.2841 -2213.2841 -3388.6617 3388.6617
|
|
2150 8.7349525e-05 -2213.322 -2213.322 -3382.7187 3382.7187
|
|
2160 5.8041289e-06 -2213.3359 -2213.3359 -3383.7874 3383.7874
|
|
2170 3.2409514e-07 -2213.3361 -2213.3361 -3383.4114 3383.4114
|
|
2180 8.0165405e-07 -2213.3365 -2213.3365 -3383.3464 3383.3464
|
|
2190 1.9704515e-08 -2213.3371 -2213.3371 -3383.7976 3383.7976
|
|
2200 2.6704184e-08 -2213.3372 -2213.3372 -3383.3683 3383.3683
|
|
2210 1.1448863e-07 -2213.3373 -2213.3373 -3383.3287 3383.3287
|
|
2220 2.5379176e-08 -2213.3373 -2213.3373 -3383.463 3383.463
|
|
2221 2.9872913e-08 -2213.3373 -2213.3373 -3383.4185 3383.4185
|
|
Loop time of 0.166326 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25647364 -2213.33733621 -2213.33733823
|
|
Force two-norm initial, final = 0.728571 0.00807355
|
|
Force max component initial, final = 0.0742721 0.000673506
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.151996 (91.3842)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137854 (0.828816)
|
|
Outpt time (%) = 0.00113368 (0.681601)
|
|
Other time (%) = 0.0118182 (7.10542)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2221 0 -2213.3373 -2213.3373 -3383.4185 3383.4185
|
|
2222 4.5651537e-16 -2213.3373 -2213.3373 -3383.4185 3383.4185
|
|
Loop time of 0.00206208 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733823 -2213.33733823 -2213.33733823
|
|
Force two-norm initial, final = 0.00807355 0.00807355
|
|
Force max component initial, final = 0.000673506 0.000673506
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186491 (90.4382)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.73997)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000181913 (8.82183)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.122899 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0416689 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 (%) = 0.160465 (385.095)
|
|
Neigh time (%) = 0.00334907 (8.03733)
|
|
Comm time (%) = 0.000825167 (1.98029)
|
|
Outpt time (%) = 0.000327826 (0.786739)
|
|
Other time (%) = -0.123298 (-295.9)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
|
|
2110 4.5847096e-10 -2213.2565 -2213.2565 -3397.7828 3397.7828
|
|
2120 5.0266769e-09 -2213.2565 -2213.2565 -3397.782 3397.782
|
|
2130 2.4539502e-08 -2213.2565 -2213.2565 -3397.7786 3397.7786
|
|
2140 1.3177359e-07 -2213.2566 -2213.2566 -3397.7598 3397.7598
|
|
2150 5.1610662e-07 -2213.2568 -2213.2568 -3397.6913 3397.6913
|
|
2160 2.4059002e-06 -2213.2579 -2213.2579 -3397.3407 3397.3407
|
|
2170 7.9912417e-06 -2213.2614 -2213.2614 -3396.0965 3396.0965
|
|
2180 2.0107633e-05 -2213.2702 -2213.2702 -3390.5199 3390.5199
|
|
2190 3.6538169e-05 -2213.2842 -2213.2842 -3388.6813 3388.6813
|
|
2200 8.7372472e-05 -2213.3221 -2213.3221 -3382.7662 3382.7662
|
|
2210 5.7858714e-06 -2213.3359 -2213.3359 -3383.7649 3383.7649
|
|
2220 1.2170281e-06 -2213.3362 -2213.3362 -3383.3152 3383.3152
|
|
2230 1.2013307e-06 -2213.3365 -2213.3365 -3383.5003 3383.5003
|
|
2240 4.6820622e-07 -2213.3369 -2213.3369 -3382.7786 3382.7786
|
|
2250 7.5774667e-08 -2213.337 -2213.337 -3383.5726 3383.5726
|
|
2260 2.3535595e-07 -2213.3371 -2213.3371 -3383.4505 3383.4505
|
|
2270 5.798484e-07 -2213.3373 -2213.3373 -3383.6308 3383.6308
|
|
2274 6.244761e-08 -2213.3373 -2213.3373 -3383.445 3383.445
|
|
Loop time of 0.172787 on 1 procs for 174 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.25647364 -2213.33733409 -2213.33734135
|
|
Force two-norm initial, final = 0.728571 0.00947767
|
|
Force max component initial, final = 0.0742721 0.000962749
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 174 174
|
|
|
|
Pair time (%) = 0.155218 (89.8322)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00140882 (0.815348)
|
|
Outpt time (%) = 0.00116396 (0.673639)
|
|
Other time (%) = 0.0149958 (8.67879)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2274 0 -2213.3373 -2213.3373 -3383.445 3383.445
|
|
2280 2.2648106e-14 -2213.3373 -2213.3373 -3383.445 3383.445
|
|
2290 3.4834398e-13 -2213.3373 -2213.3373 -3383.445 3383.445
|
|
2300 2.2597552e-12 -2213.3373 -2213.3373 -3383.445 3383.445
|
|
2310 1.114891e-11 -2213.3373 -2213.3373 -3383.4449 3383.4449
|
|
2320 5.1016302e-11 -2213.3373 -2213.3373 -3383.4445 3383.4445
|
|
2330 2.1677661e-10 -2213.3373 -2213.3373 -3383.443 3383.443
|
|
2340 8.9008504e-10 -2213.3373 -2213.3373 -3383.4369 3383.4369
|
|
2342 1.1313236e-09 -2213.3373 -2213.3373 -3383.4347 3383.4347
|
|
Loop time of 0.0679119 on 1 procs for 68 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734135 -2213.33734197 -2213.33734205
|
|
Force two-norm initial, final = 0.00947767 0.00859828
|
|
Force max component initial, final = 0.000962749 0.000826708
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 68 68
|
|
|
|
Pair time (%) = 0.0612743 (90.2262)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000558615 (0.822558)
|
|
Outpt time (%) = 0.000475883 (0.700737)
|
|
Other time (%) = 0.00560308 (8.25051)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
|
|
Memory usage per processor = 4.28247 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 0.123916 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.050539 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2023.80198713 -2213.25373548 -2213.27206669
|
|
Force two-norm initial, final = 70.2811 0.38224
|
|
Force max component initial, final = 5.8956 0.0342368
|
|
Final line search alpha, max atom move = 0.0625 0.0021398
|
|
Iterations, force evaluations = 20 43
|
|
|
|
Pair time (%) = 0.229625 (454.352)
|
|
Neigh time (%) = 0.00330544 (6.54036)
|
|
Comm time (%) = 0.00144291 (2.85504)
|
|
Outpt time (%) = 0.000818253 (1.61905)
|
|
Other time (%) = -0.184653 (-365.366)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2060 1.6900025e-10 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2070 1.8529676e-09 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2080 9.0469986e-09 -2213.2798 -2213.2798 -3389.2269 3389.2269
|
|
2090 4.8612581e-08 -2213.2798 -2213.2798 -3389.2284 3389.2284
|
|
2100 1.9086108e-07 -2213.2799 -2213.2799 -3389.2338 3389.2338
|
|
2110 9.0080701e-07 -2213.2804 -2213.2804 -3389.259 3389.259
|
|
2120 3.1406973e-06 -2213.2818 -2213.2818 -3389.3189 3389.3189
|
|
2130 1.0738162e-05 -2213.2867 -2213.2867 -3389.1859 3389.1859
|
|
2140 2.6275731e-05 -2213.2976 -2213.2976 -3387.73 3387.73
|
|
2150 6.7713563e-05 -2213.326 -2213.326 -3384.1962 3384.1962
|
|
2160 1.2735184e-06 -2213.3367 -2213.3367 -3383.0822 3383.0822
|
|
2170 1.1943094e-07 -2213.337 -2213.337 -3383.4014 3383.4014
|
|
2180 2.9143651e-07 -2213.3372 -2213.3372 -3383.4552 3383.4552
|
|
2190 1.8018702e-08 -2213.3373 -2213.3373 -3383.7263 3383.7263
|
|
2200 3.6279029e-08 -2213.3374 -2213.3374 -3383.3516 3383.3516
|
|
2210 4.9774242e-09 -2213.3374 -2213.3374 -3383.4686 3383.4686
|
|
2211 6.0008988e-09 -2213.3374 -2213.3374 -3383.4556 3383.4556
|
|
Loop time of 0.16148 on 1 procs for 161 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27981778 -2213.33737527 -2213.33737588
|
|
Force two-norm initial, final = 0.442343 0.00821885
|
|
Force max component initial, final = 0.046303 0.000681841
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 161 161
|
|
|
|
Pair time (%) = 0.143881 (89.1015)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00130844 (0.810281)
|
|
Outpt time (%) = 0.00107479 (0.665588)
|
|
Other time (%) = 0.0152156 (9.42262)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2211 0 -2213.3374 -2213.3374 -3383.4556 3383.4556
|
|
2212 4.7309525e-16 -2213.3374 -2213.3374 -3383.4556 3383.4556
|
|
Loop time of 0.00207686 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737588 -2213.33737588 -2213.33737588
|
|
Force two-norm initial, final = 0.00821885 0.00821885
|
|
Force max component initial, final = 0.000681841 0.000681841
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (89.7027)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.826541)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000196695 (9.47078)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.123546 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0442801 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.38936107 -2213.28655768 -2213.29978928
|
|
Force two-norm initial, final = 69.4962 0.501882
|
|
Force max component initial, final = 7.17405 0.0831585
|
|
Final line search alpha, max atom move = 0.0900025 0.00748447
|
|
Iterations, force evaluations = 21 37
|
|
|
|
Pair time (%) = 0.163603 (369.474)
|
|
Neigh time (%) = 0.0033648 (7.59891)
|
|
Comm time (%) = 0.00084734 (1.91359)
|
|
Outpt time (%) = 0.000333071 (0.752191)
|
|
Other time (%) = -0.123868 (-279.738)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2110 1.6900037e-10 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2120 1.8529861e-09 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2130 9.0476597e-09 -2213.2798 -2213.2798 -3389.2269 3389.2269
|
|
2140 4.8628947e-08 -2213.2798 -2213.2798 -3389.2284 3389.2284
|
|
2150 1.9118869e-07 -2213.2799 -2213.2799 -3389.2338 3389.2338
|
|
2160 9.0698954e-07 -2213.2804 -2213.2804 -3389.2591 3389.2591
|
|
2170 3.2472598e-06 -2213.2818 -2213.2818 -3389.3194 3389.3194
|
|
2180 1.1991366e-05 -2213.2869 -2213.2869 -3389.166 3389.166
|
|
2190 2.7586261e-05 -2213.2982 -2213.2982 -3387.6543 3387.6543
|
|
2200 6.2851662e-05 -2213.3261 -2213.3261 -3384.1769 3384.1769
|
|
2210 9.8779149e-07 -2213.3367 -2213.3367 -3382.6029 3382.6029
|
|
2220 1.365031e-07 -2213.3371 -2213.3371 -3383.3243 3383.3243
|
|
2230 3.467619e-07 -2213.3373 -2213.3373 -3383.386 3383.386
|
|
2240 1.3358918e-08 -2213.3373 -2213.3373 -3383.3857 3383.3857
|
|
2250 1.3714322e-08 -2213.3374 -2213.3374 -3383.4523 3383.4523
|
|
2259 3.4055536e-08 -2213.3374 -2213.3374 -3383.3914 3383.3914
|
|
Loop time of 0.157412 on 1 procs for 159 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27981778 -2213.33737349 -2213.33737676
|
|
Force two-norm initial, final = 0.442343 0.00696269
|
|
Force max component initial, final = 0.046303 0.000699804
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 159 159
|
|
|
|
Pair time (%) = 0.141752 (90.0517)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131774 (0.837127)
|
|
Outpt time (%) = 0.00101471 (0.64462)
|
|
Other time (%) = 0.0133274 (8.46654)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2259 0 -2213.3374 -2213.3374 -3383.3914 3383.3914
|
|
2260 3.3953162e-16 -2213.3374 -2213.3374 -3383.3914 3383.3914
|
|
Loop time of 0.00220323 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737676 -2213.33737676 -2213.33737676
|
|
Force two-norm initial, final = 0.00696269 0.00696269
|
|
Force max component initial, final = 0.000699804 0.000699804
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00199699 (90.6395)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.768315)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000189304 (8.59214)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.123354 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0450141 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.39919699 -2213.29040529 -2213.29958221
|
|
Force two-norm initial, final = 69.4977 0.539455
|
|
Force max component initial, final = 7.17415 0.0621745
|
|
Final line search alpha, max atom move = 0.0625 0.0038859
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.16432 (365.042)
|
|
Neigh time (%) = 0.00334477 (7.4305)
|
|
Comm time (%) = 0.000859976 (1.91046)
|
|
Outpt time (%) = 0.000341177 (0.757933)
|
|
Other time (%) = -0.123852 (-275.141)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2160 1.6900042e-10 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2170 1.8529943e-09 -2213.2798 -2213.2798 -3389.2266 3389.2266
|
|
2180 9.0479499e-09 -2213.2798 -2213.2798 -3389.2269 3389.2269
|
|
2190 4.8636131e-08 -2213.2798 -2213.2798 -3389.2284 3389.2284
|
|
2200 1.9133236e-07 -2213.2799 -2213.2799 -3389.2338 3389.2338
|
|
2210 9.096879e-07 -2213.2804 -2213.2804 -3389.2591 3389.2591
|
|
2220 3.2924147e-06 -2213.2818 -2213.2818 -3389.3196 3389.3196
|
|
2230 1.223854e-05 -2213.287 -2213.287 -3389.1604 3389.1604
|
|
2240 2.7402302e-05 -2213.2982 -2213.2982 -3387.6607 3387.6607
|
|
2250 6.1318691e-05 -2213.3259 -2213.3259 -3384.2345 3384.2345
|
|
2260 1.4932058e-06 -2213.336 -2213.336 -3383.3259 3383.3259
|
|
2270 2.5495821e-07 -2213.3362 -2213.3362 -3383.2988 3383.2988
|
|
2280 7.8366655e-07 -2213.3366 -2213.3366 -3383.3694 3383.3694
|
|
2290 1.1909087e-06 -2213.3372 -2213.3372 -3383.1559 3383.1559
|
|
2300 1.5213089e-08 -2213.3373 -2213.3373 -3383.4676 3383.4676
|
|
2310 1.3040326e-07 -2213.3373 -2213.3373 -3383.4488 3383.4488
|
|
2317 1.8588558e-09 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
Loop time of 0.163386 on 1 procs for 167 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27981778 -2213.33734965 -2213.33735007
|
|
Force two-norm initial, final = 0.442343 0.00731504
|
|
Force max component initial, final = 0.046303 0.000590631
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 167 167
|
|
|
|
Pair time (%) = 0.148309 (90.7724)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00134015 (0.820235)
|
|
Outpt time (%) = 0.00107718 (0.659282)
|
|
Other time (%) = 0.0126593 (7.7481)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2317 0 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
2318 3.7476585e-16 -2213.3374 -2213.3374 -3383.3954 3383.3954
|
|
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735007 -2213.33735007 -2213.33735007
|
|
Force two-norm initial, final = 0.00731504 0.00731504
|
|
Force max component initial, final = 0.000590631 0.000590631
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186396 (89.7898)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.815436)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000195026 (9.39474)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
|
|
Memory usage per processor = 4.28247 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 0.123085 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.055918 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.09912556 -2213.27505205 -2213.29197462
|
|
Force two-norm initial, final = 69.3124 0.371787
|
|
Force max component initial, final = 5.40145 0.0378451
|
|
Final line search alpha, max atom move = 0.0625 0.00236532
|
|
Iterations, force evaluations = 22 50
|
|
|
|
Pair time (%) = 0.175393 (313.661)
|
|
Neigh time (%) = 0.00265193 (4.74254)
|
|
Comm time (%) = 0.0008986 (1.607)
|
|
Outpt time (%) = 0.000331163 (0.592231)
|
|
Other time (%) = -0.123356 (-220.602)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2110 1.2619499e-10 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2120 1.3836801e-09 -2213.2721 -2213.2721 -3386.485 3386.485
|
|
2130 6.7567723e-09 -2213.2721 -2213.2721 -3386.4858 3386.4858
|
|
2140 3.633451e-08 -2213.2721 -2213.2721 -3386.49 3386.49
|
|
2150 1.4311138e-07 -2213.2722 -2213.2722 -3386.5052 3386.5052
|
|
2160 6.8527463e-07 -2213.2725 -2213.2725 -3386.5807 3386.5807
|
|
2170 2.5270196e-06 -2213.2736 -2213.2736 -3386.8186 3386.8186
|
|
2180 1.0582488e-05 -2213.2785 -2213.2785 -3387.4858 3387.4858
|
|
2190 3.1217564e-05 -2213.2915 -2213.2915 -3386.386 3386.386
|
|
2200 8.0095033e-05 -2213.3254 -2213.3254 -3385.0193 3385.0193
|
|
2210 6.3240884e-07 -2213.3358 -2213.3358 -3384.0136 3384.0136
|
|
2220 2.5669314e-07 -2213.3362 -2213.3362 -3384.251 3384.251
|
|
2230 1.1665049e-06 -2213.3368 -2213.3368 -3383.9765 3383.9765
|
|
2240 9.3653305e-09 -2213.3373 -2213.3373 -3383.3043 3383.3043
|
|
2250 9.534543e-09 -2213.3374 -2213.3374 -3383.2591 3383.2591
|
|
2260 3.550132e-08 -2213.3374 -2213.3374 -3383.312 3383.312
|
|
2267 1.7021365e-09 -2213.3374 -2213.3374 -3383.3813 3383.3813
|
|
Loop time of 0.161479 on 1 procs for 167 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27206669 -2213.33737979 -2213.33738014
|
|
Force two-norm initial, final = 0.38224 0.00605238
|
|
Force max component initial, final = 0.0342368 0.000493678
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 167 167
|
|
|
|
Pair time (%) = 0.148478 (91.9487)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00133395 (0.826084)
|
|
Outpt time (%) = 0.00107241 (0.664115)
|
|
Other time (%) = 0.0105948 (6.56113)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2267 0 -2213.3374 -2213.3374 -3383.3813 3383.3813
|
|
2268 2.5655389e-16 -2213.3374 -2213.3374 -3383.3813 3383.3813
|
|
Loop time of 0.00207305 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738014 -2213.33738014 -2213.33738014
|
|
Force two-norm initial, final = 0.00605238 0.00605238
|
|
Force max component initial, final = 0.000493678 0.000493678
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018611 (89.7757)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.759057)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000196218 (9.46521)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.123032 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0559208 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.68951782 -2213.2795801 -2213.28972971
|
|
Force two-norm initial, final = 69.9986 0.295984
|
|
Force max component initial, final = 7.23922 0.0346455
|
|
Final line search alpha, max atom move = 0.046834 0.00162259
|
|
Iterations, force evaluations = 24 50
|
|
|
|
Pair time (%) = 0.174608 (312.241)
|
|
Neigh time (%) = 0.003335 (5.96379)
|
|
Comm time (%) = 0.000941277 (1.68323)
|
|
Outpt time (%) = 0.000324726 (0.580689)
|
|
Other time (%) = -0.123288 (-220.469)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2160 1.2619496e-10 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2170 1.3836764e-09 -2213.2721 -2213.2721 -3386.485 3386.485
|
|
2180 6.7566411e-09 -2213.2721 -2213.2721 -3386.4858 3386.4858
|
|
2190 3.6331265e-08 -2213.2721 -2213.2721 -3386.49 3386.49
|
|
2200 1.4304678e-07 -2213.2722 -2213.2722 -3386.5052 3386.5052
|
|
2210 6.8408453e-07 -2213.2725 -2213.2725 -3386.5806 3386.5806
|
|
2220 2.5085262e-06 -2213.2736 -2213.2736 -3386.818 3386.818
|
|
2230 1.0434866e-05 -2213.2785 -2213.2785 -3387.4836 3387.4836
|
|
2240 3.0748378e-05 -2213.2914 -2213.2914 -3386.4006 3386.4006
|
|
2250 8.016467e-05 -2213.3251 -2213.3251 -3385.0227 3385.0227
|
|
2260 4.7134156e-07 -2213.3363 -2213.3363 -3384.162 3384.162
|
|
2270 3.6310345e-08 -2213.337 -2213.337 -3383.3793 3383.3793
|
|
2280 2.0526498e-08 -2213.3371 -2213.3371 -3383.9189 3383.9189
|
|
2290 1.6362991e-07 -2213.3372 -2213.3372 -3383.5548 3383.5548
|
|
2300 3.245315e-07 -2213.3374 -2213.3374 -3383.2409 3383.2409
|
|
2307 3.4301155e-08 -2213.3374 -2213.3374 -3383.3637 3383.3637
|
|
Loop time of 0.152831 on 1 procs for 157 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27206669 -2213.33737956 -2213.3373831
|
|
Force two-norm initial, final = 0.38224 0.0045992
|
|
Force max component initial, final = 0.0342368 0.000452207
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 157 157
|
|
|
|
Pair time (%) = 0.139705 (91.4118)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00127816 (0.836325)
|
|
Outpt time (%) = 0.00100088 (0.654895)
|
|
Other time (%) = 0.0108464 (7.09698)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2307 0 -2213.3374 -2213.3374 -3383.3637 3383.3637
|
|
2308 1.4814652e-16 -2213.3374 -2213.3374 -3383.3637 3383.3637
|
|
Loop time of 0.00214601 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373831 -2213.3373831 -2213.3373831
|
|
Force two-norm initial, final = 0.0045992 0.0045992
|
|
Force max component initial, final = 0.000452207 0.000452207
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186992 (87.1348)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.755472)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000259876 (12.1098)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.124577 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0476351 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.51465738 -2213.2608462 -2213.27772946
|
|
Force two-norm initial, final = 69.9953 0.513608
|
|
Force max component initial, final = 7.23974 0.122736
|
|
Final line search alpha, max atom move = 0.113866 0.0139755
|
|
Iterations, force evaluations = 22 40
|
|
|
|
Pair time (%) = 0.167874 (352.417)
|
|
Neigh time (%) = 0.0034039 (7.14579)
|
|
Comm time (%) = 0.000884771 (1.85739)
|
|
Outpt time (%) = 0.000347853 (0.730245)
|
|
Other time (%) = -0.124876 (-262.15)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2210 1.2619507e-10 -2213.2721 -2213.2721 -3386.4848 3386.4848
|
|
2220 1.3836923e-09 -2213.2721 -2213.2721 -3386.485 3386.485
|
|
2230 6.7572086e-09 -2213.2721 -2213.2721 -3386.4858 3386.4858
|
|
2240 3.6345317e-08 -2213.2721 -2213.2721 -3386.49 3386.49
|
|
2250 1.4332831e-07 -2213.2722 -2213.2722 -3386.5052 3386.5052
|
|
2260 6.8942227e-07 -2213.2725 -2213.2725 -3386.5809 3386.5809
|
|
2270 2.6017718e-06 -2213.2736 -2213.2736 -3386.821 3386.821
|
|
2280 1.1583648e-05 -2213.2787 -2213.2787 -3387.4955 3387.4955
|
|
2290 3.1499479e-05 -2213.292 -2213.292 -3386.3363 3386.3363
|
|
2300 7.6053655e-05 -2213.3252 -2213.3252 -3385.0828 3385.0828
|
|
2310 4.7476421e-07 -2213.336 -2213.336 -3384.575 3384.575
|
|
2320 2.2061915e-07 -2213.3363 -2213.3363 -3384.2112 3384.2112
|
|
2330 9.0951621e-07 -2213.3368 -2213.3368 -3384.0431 3384.0431
|
|
2340 9.0402557e-07 -2213.3373 -2213.3373 -3383.2363 3383.2363
|
|
2350 1.0006929e-08 -2213.3373 -2213.3373 -3383.1938 3383.1938
|
|
2357 3.996193e-08 -2213.3374 -2213.3374 -3383.2477 3383.2477
|
|
Loop time of 0.154386 on 1 procs for 157 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.27206669 -2213.33735416 -2213.33735854
|
|
Force two-norm initial, final = 0.38224 0.00931639
|
|
Force max component initial, final = 0.0342368 0.000762579
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 157 157
|
|
|
|
Pair time (%) = 0.139967 (90.6602)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0012579 (0.814773)
|
|
Outpt time (%) = 0.00101399 (0.656791)
|
|
Other time (%) = 0.0121474 (7.86822)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2357 0 -2213.3374 -2213.3374 -3383.2477 3383.2477
|
|
2358 6.0788519e-16 -2213.3374 -2213.3374 -3383.2477 3383.2477
|
|
Loop time of 0.00209785 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735854 -2213.33735854 -2213.33735854
|
|
Force two-norm initial, final = 0.00931639 0.00931639
|
|
Force max component initial, final = 0.000762579 0.000762579
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188303 (89.7602)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.76145)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000198841 (9.47835)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
|
|
Memory usage per processor = 4.28247 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 0.122815 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.0418558 on 1 procs for 19 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.79256051 -2213.18635199 -2213.20674529
|
|
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 = 0.0503306 0.00623852
|
|
Iterations, force evaluations = 19 34
|
|
|
|
Pair time (%) = 0.160631 (383.772)
|
|
Neigh time (%) = 0.00333023 (7.95644)
|
|
Comm time (%) = 0.000808716 (1.93215)
|
|
Outpt time (%) = 0.000338793 (0.809428)
|
|
Other time (%) = -0.123253 (-294.47)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 0 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2160 1.193873e-10 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2170 1.3090177e-09 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2180 6.3917469e-09 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2190 3.4359311e-08 -2213.292 -2213.292 -3387.177 3387.177
|
|
2200 1.351457e-07 -2213.2921 -2213.2921 -3387.178 3387.178
|
|
2210 6.4302944e-07 -2213.2924 -2213.2924 -3387.1824 3387.1824
|
|
2220 2.3271548e-06 -2213.2934 -2213.2934 -3387.1905 3387.1905
|
|
2230 9.6361953e-06 -2213.2976 -2213.2976 -3387.1423 3387.1423
|
|
2240 2.8026584e-05 -2213.3086 -2213.3086 -3386.7383 3386.7383
|
|
2250 4.3576243e-05 -2213.3288 -2213.3288 -3384.1518 3384.1518
|
|
2260 1.3053338e-06 -2213.3369 -2213.3369 -3383.4383 3383.4383
|
|
2270 7.0519677e-07 -2213.3372 -2213.3372 -3383.3322 3383.3322
|
|
2280 6.1322853e-07 -2213.3373 -2213.3373 -3383.3735 3383.3735
|
|
2290 8.7775352e-08 -2213.3374 -2213.3374 -3383.4115 3383.4115
|
|
2300 7.9736205e-08 -2213.3374 -2213.3374 -3383.4676 3383.4676
|
|
2310 2.1113344e-08 -2213.3374 -2213.3374 -3383.4266 3383.4266
|
|
2320 3.4838722e-08 -2213.3374 -2213.3374 -3383.3293 3383.3293
|
|
2330 2.8743339e-10 -2213.3374 -2213.3374 -3383.3823 3383.3823
|
|
2334 1.0745856e-09 -2213.3374 -2213.3374 -3383.3886 3383.3886
|
|
Loop time of 0.178536 on 1 procs for 184 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29197462 -2213.33738706 -2213.33738717
|
|
Force two-norm initial, final = 0.371787 0.00309473
|
|
Force max component initial, final = 0.0378451 0.000268857
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 184 184
|
|
|
|
Pair time (%) = 0.16358 (91.6231)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00146556 (0.820875)
|
|
Outpt time (%) = 0.0012064 (0.675716)
|
|
Other time (%) = 0.0122838 (6.88029)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2334 0 -2213.3374 -2213.3374 -3383.3886 3383.3886
|
|
2340 2.4147529e-15 -2213.3374 -2213.3374 -3383.3886 3383.3886
|
|
2350 3.7139676e-14 -2213.3374 -2213.3374 -3383.3886 3383.3886
|
|
2360 2.4088391e-13 -2213.3374 -2213.3374 -3383.3886 3383.3886
|
|
2370 1.187456e-12 -2213.3374 -2213.3374 -3383.3886 3383.3886
|
|
2380 5.4103512e-12 -2213.3374 -2213.3374 -3383.3886 3383.3886
|
|
2390 2.2619479e-11 -2213.3374 -2213.3374 -3383.3888 3383.3888
|
|
2400 8.5835805e-11 -2213.3374 -2213.3374 -3383.3897 3383.3897
|
|
2410 2.3182362e-10 -2213.3374 -2213.3374 -3383.3924 3383.3924
|
|
2420 4.8730869e-10 -2213.3374 -2213.3374 -3383.3961 3383.3961
|
|
2430 1.3635113e-09 -2213.3374 -2213.3374 -3383.394 3383.394
|
|
2440 1.2786287e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994
|
|
2450 1.5957364e-11 -2213.3374 -2213.3374 -3383.3937 3383.3937
|
|
2460 4.6272191e-11 -2213.3374 -2213.3374 -3383.3938 3383.3938
|
|
2470 3.4563308e-12 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
2480 1.1588634e-12 -2213.3374 -2213.3374 -3383.3956 3383.3956
|
|
2490 1.5332069e-12 -2213.3374 -2213.3374 -3383.395 3383.395
|
|
2500 2.5791982e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2510 1.3364047e-13 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
2520 3.7122387e-15 -2213.3374 -2213.3374 -3383.3945 3383.3945
|
|
2530 2.132613e-14 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2534 6.4389546e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.193662 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738717 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00309473 1.34842e-05
|
|
Force max component initial, final = 0.000268857 1.05826e-06
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.176456 (91.1155)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00161624 (0.834568)
|
|
Outpt time (%) = 0.0014112 (0.728692)
|
|
Other time (%) = 0.0141785 (7.32127)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2160 2406.0886 -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 0.123246 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0455198 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.15730522 -2213.27129763 -2213.28349281
|
|
Force two-norm initial, final = 69.5257 0.47391
|
|
Force max component initial, final = 7.1783 0.0556212
|
|
Final line search alpha, max atom move = 0.0591738 0.00329132
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.339175 (745.114)
|
|
Neigh time (%) = 0.00335741 (7.37571)
|
|
Comm time (%) = 0.00245118 (5.38487)
|
|
Outpt time (%) = 0.00174332 (3.8298)
|
|
Other time (%) = -0.301207 (-661.705)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2210 1.1938735e-10 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2220 1.3090257e-09 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2230 6.3920316e-09 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2240 3.4366346e-08 -2213.292 -2213.292 -3387.177 3387.177
|
|
2250 1.3528539e-07 -2213.2921 -2213.2921 -3387.178 3387.178
|
|
2260 6.4556953e-07 -2213.2924 -2213.2924 -3387.1824 3387.1824
|
|
2270 2.3637076e-06 -2213.2934 -2213.2934 -3387.1905 3387.1905
|
|
2280 9.5120778e-06 -2213.2976 -2213.2976 -3387.1416 3387.1416
|
|
2290 2.5539196e-05 -2213.308 -2213.308 -3386.7792 3386.7792
|
|
2300 4.7809405e-05 -2213.3289 -2213.3289 -3384.1922 3384.1922
|
|
2310 9.6971897e-07 -2213.3368 -2213.3368 -3383.4733 3383.4733
|
|
2320 2.404899e-07 -2213.3371 -2213.3371 -3383.3974 3383.3974
|
|
2330 4.3350157e-07 -2213.3373 -2213.3373 -3383.3434 3383.3434
|
|
2340 6.912832e-08 -2213.3373 -2213.3373 -3383.4095 3383.4095
|
|
2350 1.9980596e-08 -2213.3373 -2213.3373 -3383.3783 3383.3783
|
|
2360 7.4493782e-08 -2213.3374 -2213.3374 -3383.4059 3383.4059
|
|
2363 8.6849589e-08 -2213.3374 -2213.3374 -3383.3753 3383.3753
|
|
Loop time of 0.158803 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29197462 -2213.33737003 -2213.33737391
|
|
Force two-norm initial, final = 0.371787 0.00660875
|
|
Force max component initial, final = 0.0378451 0.000564764
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.145029 (91.3264)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00130749 (0.823339)
|
|
Outpt time (%) = 0.00108767 (0.684915)
|
|
Other time (%) = 0.0113788 (7.16533)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2363 0 -2213.3374 -2213.3374 -3383.3753 3383.3753
|
|
2364 3.0588986e-16 -2213.3374 -2213.3374 -3383.3753 3383.3753
|
|
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737391 -2213.33737391 -2213.33737391
|
|
Force two-norm initial, final = 0.00660875 0.00660875
|
|
Force max component initial, final = 0.000564764 0.000564764
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185561 (89.3878)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.4782e-05 (0.712071)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000205517 (9.90008)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.123255 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0414691 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.7080663 -2213.26179643 -2213.2811526
|
|
Force two-norm initial, final = 69.4345 0.813462
|
|
Force max component initial, final = 7.16608 0.104009
|
|
Final line search alpha, max atom move = 0.0337869 0.00351414
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.160645 (387.384)
|
|
Neigh time (%) = 0.00334024 (8.05478)
|
|
Comm time (%) = 0.000812531 (1.95936)
|
|
Outpt time (%) = 0.000329971 (0.795704)
|
|
Other time (%) = -0.123658 (-298.194)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2260 1.1938743e-10 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2270 1.309038e-09 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2280 6.3924685e-09 -2213.292 -2213.292 -3387.1767 3387.1767
|
|
2290 3.4377186e-08 -2213.292 -2213.292 -3387.177 3387.177
|
|
2300 1.3550425e-07 -2213.2921 -2213.2921 -3387.178 3387.178
|
|
2310 6.498651e-07 -2213.2924 -2213.2924 -3387.1824 3387.1824
|
|
2320 2.4507199e-06 -2213.2934 -2213.2934 -3387.1905 3387.1905
|
|
2330 1.127818e-05 -2213.2978 -2213.2978 -3387.1366 3387.1366
|
|
2340 2.6670445e-05 -2213.3087 -2213.3087 -3386.7338 3386.7338
|
|
2350 3.9925282e-05 -2213.3285 -2213.3285 -3384.1544 3384.1544
|
|
2360 1.3032933e-06 -2213.335 -2213.335 -3383.8153 3383.8153
|
|
2370 4.7764585e-07 -2213.3354 -2213.3354 -3383.6718 3383.6718
|
|
2380 1.8523149e-06 -2213.3363 -2213.3363 -3383.4643 3383.4643
|
|
2390 5.747515e-08 -2213.337 -2213.337 -3383.4175 3383.4175
|
|
2400 2.1888728e-08 -2213.337 -2213.337 -3383.4316 3383.4316
|
|
2410 2.1059964e-07 -2213.3371 -2213.3371 -3383.4081 3383.4081
|
|
2420 4.1496635e-07 -2213.3373 -2213.3373 -3383.4214 3383.4214
|
|
2430 9.5764019e-10 -2213.3374 -2213.3374 -3383.4055 3383.4055
|
|
Loop time of 0.175576 on 1 procs for 180 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29197462 -2213.3373798 -2213.33738
|
|
Force two-norm initial, final = 0.371787 0.00564333
|
|
Force max component initial, final = 0.0378451 0.000598917
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 180 180
|
|
|
|
Pair time (%) = 0.160074 (91.1705)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145268 (0.827382)
|
|
Outpt time (%) = 0.00113511 (0.646507)
|
|
Other time (%) = 0.0129147 (7.3556)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2430 0 -2213.3374 -2213.3374 -3383.4055 3383.4055
|
|
2431 2.2304726e-16 -2213.3374 -2213.3374 -3383.4055 3383.4055
|
|
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738 -2213.33738 -2213.33738
|
|
Force two-norm initial, final = 0.00564333 0.00564333
|
|
Force max component initial, final = 0.000598917 0.000598917
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186396 (89.7898)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.66893e-05 (0.803951)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000195265 (9.40622)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
|
|
Memory usage per processor = 4.28247 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 0.122801 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.0499771 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.69361648 -2213.27182932 -2213.28238469
|
|
Force two-norm initial, final = 68.8758 0.434228
|
|
Force max component initial, final = 6.14527 0.0418507
|
|
Final line search alpha, max atom move = 0.0625 0.00261567
|
|
Iterations, force evaluations = 20 43
|
|
|
|
Pair time (%) = 0.168593 (337.34)
|
|
Neigh time (%) = 0.00332212 (6.6473)
|
|
Comm time (%) = 0.000883341 (1.76749)
|
|
Outpt time (%) = 0.000329733 (0.659768)
|
|
Other time (%) = -0.123151 (-246.415)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2210 5.3853544e-10 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2220 5.9047214e-09 -2213.2067 -2213.2067 -3392.905 3392.905
|
|
2230 2.8831095e-08 -2213.2068 -2213.2068 -3392.9061 3392.9061
|
|
2240 1.5496231e-07 -2213.2068 -2213.2068 -3392.9117 3392.9117
|
|
2250 6.0913993e-07 -2213.2071 -2213.2071 -3392.9319 3392.9319
|
|
2260 2.8896317e-06 -2213.2085 -2213.2085 -3393.0318 3393.0318
|
|
2270 1.0272151e-05 -2213.2131 -2213.2131 -3393.343 3393.343
|
|
2280 3.5787966e-05 -2213.2288 -2213.2288 -3394.1287 3394.1287
|
|
2290 5.6994771e-05 -2213.2512 -2213.2512 -3392.9159 3392.9159
|
|
2300 0.00013660745 -2213.3123 -2213.3123 -3385.3007 3385.3007
|
|
2310 1.1824437e-06 -2213.336 -2213.336 -3382.8605 3382.8605
|
|
2320 2.5781388e-07 -2213.3369 -2213.3369 -3383.2597 3383.2597
|
|
2330 3.8384399e-07 -2213.337 -2213.337 -3383.291 3383.291
|
|
2340 9.8641249e-07 -2213.3373 -2213.3373 -3383.1884 3383.1884
|
|
2350 2.7104011e-08 -2213.3374 -2213.3374 -3383.5201 3383.5201
|
|
2360 4.5355602e-09 -2213.3374 -2213.3374 -3383.3896 3383.3896
|
|
2370 8.5959099e-09 -2213.3374 -2213.3374 -3383.4643 3383.4643
|
|
2378 2.1963518e-08 -2213.3374 -2213.3374 -3383.378 3383.378
|
|
Loop time of 0.172819 on 1 procs for 178 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.20674529 -2213.3373789 -2213.3373807
|
|
Force two-norm initial, final = 0.789627 0.00754666
|
|
Force max component initial, final = 0.123951 0.000719881
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 178 178
|
|
|
|
Pair time (%) = 0.15847 (91.6972)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00141191 (0.816991)
|
|
Outpt time (%) = 0.0011487 (0.664685)
|
|
Other time (%) = 0.0117881 (6.82109)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2378 0 -2213.3374 -2213.3374 -3383.378 3383.378
|
|
2380 1.5954942e-15 -2213.3374 -2213.3374 -3383.378 3383.378
|
|
2390 8.3713535e-14 -2213.3374 -2213.3374 -3383.378 3383.378
|
|
2400 7.8503919e-13 -2213.3374 -2213.3374 -3383.378 3383.378
|
|
2410 3.6263604e-12 -2213.3374 -2213.3374 -3383.378 3383.378
|
|
2420 1.9254519e-11 -2213.3374 -2213.3374 -3383.3782 3383.3782
|
|
2430 7.3535035e-11 -2213.3374 -2213.3374 -3383.3788 3383.3788
|
|
2440 3.3312219e-10 -2213.3374 -2213.3374 -3383.3818 3383.3818
|
|
2450 9.5996075e-10 -2213.3374 -2213.3374 -3383.3911 3383.3911
|
|
2460 1.640382e-09 -2213.3374 -2213.3374 -3383.416 3383.416
|
|
2470 4.1521106e-09 -2213.3374 -2213.3374 -3383.3949 3383.3949
|
|
2480 7.3099268e-09 -2213.3374 -2213.3374 -3383.3737 3383.3737
|
|
2490 1.4225641e-09 -2213.3374 -2213.3374 -3383.3738 3383.3738
|
|
2500 1.192537e-08 -2213.3374 -2213.3374 -3383.3455 3383.3455
|
|
2510 1.1724264e-10 -2213.3374 -2213.3374 -3383.401 3383.401
|
|
2520 1.1339096e-11 -2213.3374 -2213.3374 -3383.3917 3383.3917
|
|
2530 3.7502241e-12 -2213.3374 -2213.3374 -3383.3968 3383.3968
|
|
2540 6.5879011e-11 -2213.3374 -2213.3374 -3383.3947 3383.3947
|
|
2550 6.3162747e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2560 5.4902525e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2570 1.9907131e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
2578 8.0855462e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
|
|
Loop time of 0.198219 on 1 procs for 200 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373807 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00754666 0.000170343
|
|
Force max component initial, final = 0.000719881 1.28215e-05
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 200 200
|
|
|
|
Pair time (%) = 0.177286 (89.4395)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00163484 (0.824763)
|
|
Outpt time (%) = 0.00142908 (0.720961)
|
|
Other time (%) = 0.017869 (9.01478)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.123185 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0414369 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.37440948 -2213.25531616 -2213.27039945
|
|
Force two-norm initial, final = 69.3215 0.663706
|
|
Force max component initial, final = 7.15098 0.0613998
|
|
Final line search alpha, max atom move = 0.125 0.00767497
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.335953 (810.757)
|
|
Neigh time (%) = 0.00332689 (8.02881)
|
|
Comm time (%) = 0.00243974 (5.88784)
|
|
Outpt time (%) = 0.00176907 (4.2693)
|
|
Other time (%) = -0.302051 (-728.943)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2260 5.3853586e-10 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2270 5.9047863e-09 -2213.2067 -2213.2067 -3392.905 3392.905
|
|
2280 2.8833412e-08 -2213.2068 -2213.2068 -3392.9061 3392.9061
|
|
2290 1.5501967e-07 -2213.2068 -2213.2068 -3392.9117 3392.9117
|
|
2300 6.1028681e-07 -2213.2071 -2213.2071 -3392.9319 3392.9319
|
|
2310 2.9111672e-06 -2213.2085 -2213.2085 -3393.032 3393.032
|
|
2320 1.0634859e-05 -2213.2131 -2213.2131 -3393.3468 3393.3468
|
|
2330 3.9144757e-05 -2213.2294 -2213.2294 -3394.1405 3394.1405
|
|
2340 5.5288309e-05 -2213.2515 -2213.2515 -3392.8779 3392.8779
|
|
2350 0.00012645199 -2213.311 -2213.311 -3385.2935 3385.2935
|
|
2360 1.556525e-06 -2213.3357 -2213.3357 -3382.6571 3382.6571
|
|
2370 3.3179027e-07 -2213.3367 -2213.3367 -3383.1791 3383.1791
|
|
2380 4.6668485e-07 -2213.337 -2213.337 -3383.3196 3383.3196
|
|
2390 5.0391302e-08 -2213.3372 -2213.3372 -3383.3706 3383.3706
|
|
2400 1.0127341e-08 -2213.3372 -2213.3372 -3383.3783 3383.3783
|
|
2410 8.4554488e-08 -2213.3373 -2213.3373 -3383.388 3383.388
|
|
2414 1.0298298e-07 -2213.3373 -2213.3373 -3383.3908 3383.3908
|
|
Loop time of 0.160107 on 1 procs for 164 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.20674529 -2213.33732327 -2213.33733081
|
|
Force two-norm initial, final = 0.789627 0.00929005
|
|
Force max component initial, final = 0.123951 0.000979788
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 164 164
|
|
|
|
Pair time (%) = 0.146137 (91.2742)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013144 (0.820951)
|
|
Outpt time (%) = 0.00107384 (0.670699)
|
|
Other time (%) = 0.0115824 (7.23414)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2414 0 -2213.3373 -2213.3373 -3383.3908 3383.3908
|
|
2415 6.0445296e-16 -2213.3373 -2213.3373 -3383.3908 3383.3908
|
|
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 =
|
|
-2213.33733081 -2213.33733081 -2213.33733081
|
|
Force two-norm initial, final = 0.00929005 0.00929005
|
|
Force max component initial, final = 0.000979788 0.000979788
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001858 (89.5438)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.52588e-05 (0.735379)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000201702 (9.72079)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 2415.3074 -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 0.123159 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.041436 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.30197347 -2213.26979965 -2213.2888478
|
|
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 (%) = 0.160496 (387.336)
|
|
Neigh time (%) = 0.00334501 (8.07273)
|
|
Comm time (%) = 0.000819206 (1.97704)
|
|
Outpt time (%) = 0.000339746 (0.819932)
|
|
Other time (%) = -0.123564 (-298.205)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2310 5.3853547e-10 -2213.2067 -2213.2067 -3392.9048 3392.9048
|
|
2320 5.9047261e-09 -2213.2067 -2213.2067 -3392.905 3392.905
|
|
2330 2.8831263e-08 -2213.2068 -2213.2068 -3392.9061 3392.9061
|
|
2340 1.5496646e-07 -2213.2068 -2213.2068 -3392.9117 3392.9117
|
|
2350 6.0922221e-07 -2213.2071 -2213.2071 -3392.9319 3392.9319
|
|
2360 2.8911097e-06 -2213.2085 -2213.2085 -3393.0318 3393.0318
|
|
2370 1.0292526e-05 -2213.2131 -2213.2131 -3393.3433 3393.3433
|
|
2380 3.5764371e-05 -2213.2288 -2213.2288 -3394.1291 3394.1291
|
|
2390 5.7564588e-05 -2213.2512 -2213.2512 -3392.9205 3392.9205
|
|
2400 0.00014614202 -2213.3137 -2213.3137 -3385.2698 3385.2698
|
|
2410 1.2376993e-06 -2213.3359 -2213.3359 -3382.8351 3382.8351
|
|
2420 1.8603875e-07 -2213.3367 -2213.3367 -3383.1862 3383.1862
|
|
2430 4.620807e-07 -2213.3369 -2213.3369 -3383.3414 3383.3414
|
|
2440 5.6491736e-08 -2213.3372 -2213.3372 -3383.5193 3383.5193
|
|
2450 1.6781914e-08 -2213.3373 -2213.3373 -3383.3626 3383.3626
|
|
2460 8.1836349e-08 -2213.3373 -2213.3373 -3383.3956 3383.3956
|
|
2470 5.2935375e-11 -2213.3373 -2213.3373 -3383.4214 3383.4214
|
|
2478 4.9277571e-09 -2213.3373 -2213.3373 -3383.4072 3383.4072
|
|
Loop time of 0.173741 on 1 procs for 178 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.20674529 -2213.3373266 -2213.33732728
|
|
Force two-norm initial, final = 0.789627 0.00961353
|
|
Force max component initial, final = 0.123951 0.000815805
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 178 178
|
|
|
|
Pair time (%) = 0.15853 (91.2449)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00143623 (0.826653)
|
|
Outpt time (%) = 0.00115156 (0.662804)
|
|
Other time (%) = 0.0126233 (7.2656)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2478 0 -2213.3373 -2213.3373 -3383.4072 3383.4072
|
|
2479 6.472794e-16 -2213.3373 -2213.3373 -3383.4072 3383.4072
|
|
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 =
|
|
-2213.33732728 -2213.33732728 -2213.33732728
|
|
Force two-norm initial, final = 0.00961353 0.00961353
|
|
Force max component initial, final = 0.000815805 0.000815805
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187588 (89.7559)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.718686)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00019908 (9.52544)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
|
|
Memory usage per processor = 4.28247 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 0.124357 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.0466869 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.11419821 -2213.27235996 -2213.29433424
|
|
Force two-norm initial, final = 71.0239 0.558878
|
|
Force max component initial, final = 6.91608 0.0743325
|
|
Final line search alpha, max atom move = 0.125 0.00929157
|
|
Iterations, force evaluations = 20 40
|
|
|
|
Pair time (%) = 0.166876 (357.437)
|
|
Neigh time (%) = 0.0033493 (7.17397)
|
|
Comm time (%) = 0.000858307 (1.83843)
|
|
Outpt time (%) = 0.000340939 (0.730266)
|
|
Other time (%) = -0.124738 (-267.18)
|
|
|
|
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: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2260 1.6285683e-10 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2270 1.7856525e-09 -2213.2824 -2213.2824 -3389.8227 3389.8227
|
|
2280 8.7195176e-09 -2213.2824 -2213.2824 -3389.8228 3389.8228
|
|
2290 4.6882821e-08 -2213.2824 -2213.2824 -3389.8235 3389.8235
|
|
2300 1.8459624e-07 -2213.2825 -2213.2825 -3389.8259 3389.8259
|
|
2310 8.8171037e-07 -2213.2829 -2213.2829 -3389.837 3389.837
|
|
2320 3.2310939e-06 -2213.2843 -2213.2843 -3389.8591 3389.8591
|
|
2330 1.2643092e-05 -2213.2898 -2213.2898 -3389.6511 3389.6511
|
|
2340 2.6362019e-05 -2213.3004 -2213.3004 -3387.7113 3387.7113
|
|
2350 6.1930316e-05 -2213.3275 -2213.3275 -3384.518 3384.518
|
|
2360 5.0829236e-07 -2213.3364 -2213.3364 -3383.023 3383.023
|
|
2370 1.3023596e-06 -2213.3369 -2213.3369 -3383.7733 3383.7733
|
|
2380 5.4282406e-09 -2213.3373 -2213.3373 -3383.4658 3383.4658
|
|
2390 5.5583654e-08 -2213.3373 -2213.3373 -3383.3614 3383.3614
|
|
2400 2.5368399e-10 -2213.3374 -2213.3374 -3383.4134 3383.4134
|
|
2410 1.4758544e-08 -2213.3374 -2213.3374 -3383.3709 3383.3709
|
|
2415 2.4092489e-08 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
Loop time of 0.160707 on 1 procs for 165 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28238469 -2213.33737141 -2213.33737321
|
|
Force two-norm initial, final = 0.434228 0.00524662
|
|
Force max component initial, final = 0.0418507 0.000475748
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 165 165
|
|
|
|
Pair time (%) = 0.147065 (91.5112)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013299 (0.82753)
|
|
Outpt time (%) = 0.00107622 (0.669679)
|
|
Other time (%) = 0.011236 (6.99158)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2415 0 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
2416 1.9279057e-16 -2213.3374 -2213.3374 -3383.3967 3383.3967
|
|
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737321 -2213.33737321 -2213.33737321
|
|
Force two-norm initial, final = 0.00524662 0.00524662
|
|
Force max component initial, final = 0.000475748 0.000475748
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186205 (89.6979)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.780981)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197649 (9.52107)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 13757.833 -13757.833
|
|
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 0.123179 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 12789.399 -12789.399
|
|
Loop time of 0.0422728 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.18992776 -2213.23551422 -2213.25297963
|
|
Force two-norm initial, final = 69.1599 0.674719
|
|
Force max component initial, final = 7.13006 0.0706247
|
|
Final line search alpha, max atom move = 0.125 0.00882809
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.161303 (381.577)
|
|
Neigh time (%) = 0.00335121 (7.92758)
|
|
Comm time (%) = 0.000821352 (1.94298)
|
|
Outpt time (%) = 0.000348091 (0.82344)
|
|
Other time (%) = -0.123551 (-292.271)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2310 1.6285689e-10 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2320 1.785662e-09 -2213.2824 -2213.2824 -3389.8227 3389.8227
|
|
2330 8.7198595e-09 -2213.2824 -2213.2824 -3389.8228 3389.8228
|
|
2340 4.6891296e-08 -2213.2824 -2213.2824 -3389.8235 3389.8235
|
|
2350 1.8476672e-07 -2213.2825 -2213.2825 -3389.8259 3389.8259
|
|
2360 8.8499924e-07 -2213.2829 -2213.2829 -3389.8371 3389.8371
|
|
2370 3.2928672e-06 -2213.2843 -2213.2843 -3389.8591 3389.8591
|
|
2380 1.3530091e-05 -2213.2899 -2213.2899 -3389.6375 3389.6375
|
|
2390 2.4685863e-05 -2213.3003 -2213.3003 -3387.7018 3387.7018
|
|
2400 5.6937112e-05 -2213.3268 -2213.3268 -3384.7151 3384.7151
|
|
2410 4.732343e-07 -2213.3357 -2213.3357 -3383.1724 3383.1724
|
|
2420 2.3752817e-07 -2213.3365 -2213.3365 -3382.9609 3382.9609
|
|
2430 4.8011537e-08 -2213.3366 -2213.3366 -3382.9432 3382.9432
|
|
2440 4.665413e-07 -2213.3368 -2213.3368 -3383.0878 3383.0878
|
|
2450 9.0690005e-07 -2213.3373 -2213.3373 -3383.4347 3383.4347
|
|
2460 3.2180963e-10 -2213.3374 -2213.3374 -3383.4755 3383.4755
|
|
2463 1.2649803e-09 -2213.3374 -2213.3374 -3383.4719 3383.4719
|
|
Loop time of 0.159686 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28238469 -2213.33736565 -2213.33736586
|
|
Force two-norm initial, final = 0.434228 0.00660613
|
|
Force max component initial, final = 0.0418507 0.000583177
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.145471 (91.0982)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.001297 (0.812218)
|
|
Outpt time (%) = 0.00108981 (0.682472)
|
|
Other time (%) = 0.0118282 (7.40716)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2463 0 -2213.3374 -2213.3374 -3383.4719 3383.4719
|
|
2464 3.0564757e-16 -2213.3374 -2213.3374 -3383.4719 3383.4719
|
|
Loop time of 0.0020752 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736586 -2213.33736586 -2213.33736586
|
|
Force two-norm initial, final = 0.00660613 0.00660613
|
|
Force max component initial, final = 0.000583177 0.000583177
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186419 (89.8323)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.758272)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000195265 (9.40947)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 2346.9035 -2028.1418 -2028.1418 13162.207 -13162.207
|
|
2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924
|
|
Loop time of 0.12288 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 12608.086 -12608.086
|
|
Loop time of 0.042172 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.5753316 -2213.19294892 -2213.21287083
|
|
Force two-norm initial, final = 68.8643 0.661391
|
|
Force max component initial, final = 7.09231 0.162657
|
|
Final line search alpha, max atom move = 0.0576557 0.00937812
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.160971 (381.702)
|
|
Neigh time (%) = 0.00334096 (7.92223)
|
|
Comm time (%) = 0.000822067 (1.94932)
|
|
Outpt time (%) = 0.000331163 (0.785269)
|
|
Other time (%) = -0.123294 (-292.359)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2360 1.6285678e-10 -2213.2824 -2213.2824 -3389.8226 3389.8226
|
|
2370 1.7856458e-09 -2213.2824 -2213.2824 -3389.8227 3389.8227
|
|
2380 8.7192799e-09 -2213.2824 -2213.2824 -3389.8228 3389.8228
|
|
2390 4.6876939e-08 -2213.2824 -2213.2824 -3389.8235 3389.8235
|
|
2400 1.8447876e-07 -2213.2825 -2213.2825 -3389.8259 3389.8259
|
|
2410 8.7951456e-07 -2213.2829 -2213.2829 -3389.837 3389.837
|
|
2420 3.1948865e-06 -2213.2843 -2213.2843 -3389.8591 3389.8591
|
|
2430 1.2328282e-05 -2213.2897 -2213.2897 -3389.6567 3389.6567
|
|
2440 2.5802316e-05 -2213.3002 -2213.3002 -3387.7297 3387.7297
|
|
2450 6.2170441e-05 -2213.3273 -2213.3273 -3384.5497 3384.5497
|
|
2460 4.0285623e-07 -2213.3365 -2213.3365 -3383.051 3383.051
|
|
2470 1.2076575e-07 -2213.3367 -2213.3367 -3382.9504 3382.9504
|
|
2480 4.6248792e-07 -2213.337 -2213.337 -3383.087 3383.087
|
|
2490 1.1577024e-08 -2213.3373 -2213.3373 -3383.3098 3383.3098
|
|
2500 7.8053607e-09 -2213.3373 -2213.3373 -3383.33 3383.33
|
|
2510 7.3267643e-08 -2213.3373 -2213.3373 -3383.3407 3383.3407
|
|
2520 9.0671192e-08 -2213.3374 -2213.3374 -3383.4303 3383.4303
|
|
2521 7.8103776e-08 -2213.3374 -2213.3374 -3383.4299 3383.4299
|
|
Loop time of 0.167443 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28238469 -2213.33738352 -2213.33738405
|
|
Force two-norm initial, final = 0.434228 0.00393084
|
|
Force max component initial, final = 0.0418507 0.000326772
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.15236 (90.992)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136638 (0.816025)
|
|
Outpt time (%) = 0.00114942 (0.686452)
|
|
Other time (%) = 0.0125675 (7.50555)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2521 0 -2213.3374 -2213.3374 -3383.4299 3383.4299
|
|
2522 1.0821724e-16 -2213.3374 -2213.3374 -3383.4299 3383.4299
|
|
Loop time of 0.00207686 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738405 -2213.33738405 -2213.33738405
|
|
Force two-norm initial, final = 0.00393084 0.00393084
|
|
Force max component initial, final = 0.000326772 0.000326772
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (89.7027)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.826541)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000196695 (9.47078)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
|
|
Memory usage per processor = 4.28247 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 14695.228 -14695.228
|
|
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 12994.042 -12994.042
|
|
Loop time of 0.12528 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2275.6374 -2028.0264 -2028.0264 12994.042 -12994.042
|
|
2323 2275.6374 -2213.321 -2213.321 12245.044 -12245.044
|
|
Loop time of 0.0593901 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.02636375 -2213.30127656 -2213.32101676
|
|
Force two-norm initial, final = 70.0647 0.573063
|
|
Force max component initial, final = 5.6851 0.0497965
|
|
Final line search alpha, max atom move = 0.101404 0.00504955
|
|
Iterations, force evaluations = 23 54
|
|
|
|
Pair time (%) = 0.180269 (303.533)
|
|
Neigh time (%) = 0.0033412 (5.62585)
|
|
Comm time (%) = 0.000978231 (1.64713)
|
|
Outpt time (%) = 0.000334024 (0.562425)
|
|
Other time (%) = -0.125532 (-211.369)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
|
|
2310 2.6977621e-10 -2213.2943 -2213.2943 -3390.9183 3390.9183
|
|
2320 2.9579032e-09 -2213.2943 -2213.2943 -3390.9183 3390.9183
|
|
2330 1.4442155e-08 -2213.2943 -2213.2943 -3390.9186 3390.9186
|
|
2340 7.7605318e-08 -2213.2944 -2213.2944 -3390.92 3390.92
|
|
2350 3.0489438e-07 -2213.2945 -2213.2945 -3390.9249 3390.9249
|
|
2360 1.4403141e-06 -2213.2952 -2213.2952 -3390.9454 3390.9454
|
|
2370 5.0941248e-06 -2213.2974 -2213.2974 -3390.9575 3390.9575
|
|
2380 1.6956777e-05 -2213.3041 -2213.3041 -3389.961 3389.961
|
|
2390 2.3488953e-05 -2213.3134 -2213.3134 -3385.067 3385.067
|
|
2400 3.4082487e-05 -2213.3309 -2213.3309 -3386.2716 3386.2716
|
|
2410 2.3775355e-06 -2213.3353 -2213.3353 -3381.8569 3381.8569
|
|
2420 4.1381746e-07 -2213.3357 -2213.3357 -3382.7417 3382.7417
|
|
2430 1.2003979e-06 -2213.3363 -2213.3363 -3383.4468 3383.4468
|
|
2440 5.8525597e-09 -2213.3372 -2213.3372 -3383.2698 3383.2698
|
|
2450 1.9900668e-07 -2213.3372 -2213.3372 -3383.6607 3383.6607
|
|
2460 3.6358055e-09 -2213.3373 -2213.3373 -3383.4654 3383.4654
|
|
2470 2.3620792e-08 -2213.3373 -2213.3373 -3383.449 3383.449
|
|
2480 1.0711676e-07 -2213.3373 -2213.3373 -3383.4538 3383.4538
|
|
2486 2.3858205e-09 -2213.3374 -2213.3374 -3383.4037 3383.4037
|
|
Loop time of 0.183217 on 1 procs for 186 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29433424 -2213.33736931 -2213.3373699
|
|
Force two-norm initial, final = 0.558878 0.00770128
|
|
Force max component initial, final = 0.0743325 0.00062429
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 186 186
|
|
|
|
Pair time (%) = 0.165561 (90.3632)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00148296 (0.809403)
|
|
Outpt time (%) = 0.0012157 (0.663528)
|
|
Other time (%) = 0.0149577 (8.16391)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2486 0 -2213.3374 -2213.3374 -3383.4037 3383.4037
|
|
2487 4.1538614e-16 -2213.3374 -2213.3374 -3383.4037 3383.4037
|
|
Loop time of 0.00212288 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373699 -2213.3373699 -2213.3373699
|
|
Force two-norm initial, final = 0.00770128 0.00770128
|
|
Force max component initial, final = 0.00062429 0.00062429
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187683 (88.4097)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.40667e-05 (0.662624)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000231981 (10.9277)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 13117.535 -13117.535
|
|
2350 2334.2286 -2029.2637 -2029.2637 13911.363 -13911.363
|
|
Loop time of 0.123155 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2334.2286 -2029.2637 -2029.2637 13911.363 -13911.363
|
|
2370 2334.2286 -2213.2884 -2213.2884 12640.043 -12640.043
|
|
Loop time of 0.0422208 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.26374279 -2213.2718104 -2213.28840234
|
|
Force two-norm initial, final = 68.8307 0.413991
|
|
Force max component initial, final = 7.08506 0.0427926
|
|
Final line search alpha, max atom move = 0.0625 0.00267454
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.161279 (381.989)
|
|
Neigh time (%) = 0.00334001 (7.9108)
|
|
Comm time (%) = 0.000823975 (1.95158)
|
|
Outpt time (%) = 0.000332832 (0.788313)
|
|
Other time (%) = -0.123555 (-292.639)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
|
|
2360 2.6977602e-10 -2213.2943 -2213.2943 -3390.9183 3390.9183
|
|
2370 2.9578752e-09 -2213.2943 -2213.2943 -3390.9183 3390.9183
|
|
2380 1.4441156e-08 -2213.2943 -2213.2943 -3390.9186 3390.9186
|
|
2390 7.7580551e-08 -2213.2944 -2213.2944 -3390.92 3390.92
|
|
2400 3.0439729e-07 -2213.2945 -2213.2945 -3390.9249 3390.9249
|
|
2410 1.4308207e-06 -2213.2952 -2213.2952 -3390.9454 3390.9454
|
|
2420 4.9213984e-06 -2213.2974 -2213.2974 -3390.958 3390.958
|
|
2430 1.476626e-05 -2213.3038 -2213.3038 -3390.0599 3390.0599
|
|
2440 2.3189768e-05 -2213.3129 -2213.3129 -3385.2885 3385.2885
|
|
2450 4.3642297e-05 -2213.3317 -2213.3317 -3384.8158 3384.8158
|
|
2460 2.3123484e-06 -2213.3351 -2213.3351 -3385.0709 3385.0709
|
|
2470 5.3738333e-07 -2213.336 -2213.336 -3383.0476 3383.0476
|
|
2480 1.4597193e-06 -2213.3367 -2213.3367 -3382.738 3382.738
|
|
2490 4.4681658e-08 -2213.3373 -2213.3373 -3383.5047 3383.5047
|
|
2500 2.3195e-08 -2213.3374 -2213.3374 -3383.4656 3383.4656
|
|
2508 4.1509762e-08 -2213.3374 -2213.3374 -3383.4585 3383.4585
|
|
Loop time of 0.154268 on 1 procs for 158 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29433424 -2213.33737953 -2213.33738197
|
|
Force two-norm initial, final = 0.558878 0.00652943
|
|
Force max component initial, final = 0.0743325 0.000661893
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.140802 (91.2713)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00126743 (0.821579)
|
|
Outpt time (%) = 0.00101733 (0.659458)
|
|
Other time (%) = 0.0111809 (7.2477)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2508 0 -2213.3374 -2213.3374 -3383.4585 3383.4585
|
|
2509 2.9859127e-16 -2213.3374 -2213.3374 -3383.4585 3383.4585
|
|
Loop time of 0.00208092 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738197 -2213.33738197 -2213.33738197
|
|
Force two-norm initial, final = 0.00652943 0.00652943
|
|
Force max component initial, final = 0.000661893 0.000661893
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187683 (90.1925)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.813474)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000187159 (8.99404)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 14823.355 -14823.355
|
|
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 0.12313 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0458422 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.7318634 -2213.2541061 -2213.26657097
|
|
Force two-norm initial, final = 69.0886 0.405051
|
|
Force max component initial, final = 7.11985 0.0330955
|
|
Final line search alpha, max atom move = 0.0604908 0.00200197
|
|
Iterations, force evaluations = 21 39
|
|
|
|
Pair time (%) = 0.164812 (359.52)
|
|
Neigh time (%) = 0.00335002 (7.30772)
|
|
Comm time (%) = 0.000859976 (1.87595)
|
|
Outpt time (%) = 0.000329018 (0.717718)
|
|
Other time (%) = -0.123508 (-269.421)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
|
|
2410 2.6977601e-10 -2213.2943 -2213.2943 -3390.9183 3390.9183
|
|
2420 2.9578735e-09 -2213.2943 -2213.2943 -3390.9183 3390.9183
|
|
2430 1.4441096e-08 -2213.2943 -2213.2943 -3390.9186 3390.9186
|
|
2440 7.7579073e-08 -2213.2944 -2213.2944 -3390.92 3390.92
|
|
2450 3.0436729e-07 -2213.2945 -2213.2945 -3390.9249 3390.9249
|
|
2460 1.4302192e-06 -2213.2952 -2213.2952 -3390.9454 3390.9454
|
|
2470 4.9085252e-06 -2213.2974 -2213.2974 -3390.958 3390.958
|
|
2480 1.4506232e-05 -2213.3038 -2213.3038 -3390.0703 3390.0703
|
|
2490 2.2463197e-05 -2213.3128 -2213.3128 -3385.3495 3385.3495
|
|
2500 4.3526538e-05 -2213.3315 -2213.3315 -3384.9574 3384.9574
|
|
2510 2.9962885e-06 -2213.3352 -2213.3352 -3384.3354 3384.3354
|
|
2520 6.592724e-07 -2213.3361 -2213.3361 -3383.1049 3383.1049
|
|
2530 1.3116707e-06 -2213.3367 -2213.3367 -3382.8134 3382.8134
|
|
2540 1.1438215e-07 -2213.3372 -2213.3372 -3383.3589 3383.3589
|
|
2550 3.1503367e-08 -2213.3372 -2213.3372 -3383.271 3383.271
|
|
2560 1.4118916e-07 -2213.3373 -2213.3373 -3383.2693 3383.2693
|
|
2564 1.6539038e-07 -2213.3374 -2213.3374 -3383.3637 3383.3637
|
|
Loop time of 0.160636 on 1 procs for 164 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29433424 -2213.3373494 -2213.3373612
|
|
Force two-norm initial, final = 0.558878 0.0095147
|
|
Force max component initial, final = 0.0743325 0.000888496
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 164 164
|
|
|
|
Pair time (%) = 0.146147 (90.9803)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00129604 (0.80682)
|
|
Outpt time (%) = 0.00106955 (0.66582)
|
|
Other time (%) = 0.0121233 (7.54709)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2564 0 -2213.3374 -2213.3374 -3383.3637 3383.3637
|
|
2565 6.3403922e-16 -2213.3374 -2213.3374 -3383.3637 3383.3637
|
|
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 =
|
|
-2213.3373612 -2213.3373612 -2213.3373612
|
|
Force two-norm initial, final = 0.0095147 0.0095147
|
|
Force max component initial, final = 0.000888496 0.000888496
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186205 (89.7392)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.758359)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000197172 (9.50247)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2275.6374 -2028.0264 -2028.0264 12994.042 -12994.042
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 2275.6374 -2028.0264 -2028.0264 12994.042 -12994.042
|
|
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 0.124372 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.0531821 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2036.90147202 -2213.28693885 -2213.30695658
|
|
Force two-norm initial, final = 69.4128 0.481258
|
|
Force max component initial, final = 6.3096 0.0519303
|
|
Final line search alpha, max atom move = 0.0625 0.00324564
|
|
Iterations, force evaluations = 22 48
|
|
|
|
Pair time (%) = 0.173222 (325.715)
|
|
Neigh time (%) = 0.00335026 (6.29959)
|
|
Comm time (%) = 0.000935555 (1.75915)
|
|
Outpt time (%) = 0.000334978 (0.62987)
|
|
Other time (%) = -0.124661 (-234.403)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 0 -2213.321 -2213.321 -3384.1861 3384.1861
|
|
2360 2.8364312e-10 -2213.321 -2213.321 -3384.1861 3384.1861
|
|
2370 3.1098022e-09 -2213.321 -2213.321 -3384.186 3384.186
|
|
2380 1.5180153e-08 -2213.321 -2213.321 -3384.1857 3384.1857
|
|
2390 8.1474482e-08 -2213.3211 -2213.3211 -3384.1841 3384.1841
|
|
2400 3.1847779e-07 -2213.3212 -2213.3212 -3384.1779 3384.1779
|
|
2410 1.4703921e-06 -2213.3219 -2213.3219 -3384.1435 3384.1435
|
|
2420 4.6896829e-06 -2213.324 -2213.324 -3383.99 3383.99
|
|
2430 8.7874092e-06 -2213.3278 -2213.3278 -3383.0854 3383.0854
|
|
2440 1.0007277e-05 -2213.3311 -2213.3311 -3384.4996 3384.4996
|
|
2450 1.1359427e-05 -2213.335 -2213.335 -3383.4157 3383.4157
|
|
2460 8.1397588e-08 -2213.3356 -2213.3356 -3382.8033 3382.8033
|
|
2470 5.258175e-07 -2213.336 -2213.336 -3383.7485 3383.7485
|
|
2480 1.6234823e-06 -2213.3368 -2213.3368 -3383.3561 3383.3561
|
|
2490 4.3153973e-09 -2213.3369 -2213.3369 -3383.3514 3383.3514
|
|
2500 7.7770506e-08 -2213.337 -2213.337 -3383.4896 3383.4896
|
|
2510 4.3764954e-07 -2213.3372 -2213.3372 -3383.4046 3383.4046
|
|
2520 7.2180456e-08 -2213.3373 -2213.3373 -3383.5009 3383.5009
|
|
2522 1.9100274e-07 -2213.3374 -2213.3374 -3383.3845 3383.3845
|
|
Loop time of 0.16665 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32101676 -2213.33736817 -2213.33738018
|
|
Force two-norm initial, final = 0.573063 0.0064739
|
|
Force max component initial, final = 0.0497965 0.000457864
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.152792 (91.684)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137663 (0.82606)
|
|
Outpt time (%) = 0.00114322 (0.685999)
|
|
Other time (%) = 0.0113387 (6.8039)
|
|
|
|
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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2522 0 -2213.3374 -2213.3374 -3383.3845 3383.3845
|
|
2523 2.9353369e-16 -2213.3374 -2213.3374 -3383.3845 3383.3845
|
|
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738018 -2213.33738018 -2213.33738018
|
|
Force two-norm initial, final = 0.0064739 0.0064739
|
|
Force max component initial, final = 0.000457864 0.000457864
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186276 (89.7324)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.7643e-05 (0.849891)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000195503 (9.41771)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.123129 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0581789 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.79546123 -2213.28373115 -2213.29785881
|
|
Force two-norm initial, final = 69.2435 0.327325
|
|
Force max component initial, final = 7.14077 0.0334638
|
|
Final line search alpha, max atom move = 0.0548946 0.00183698
|
|
Iterations, force evaluations = 24 53
|
|
|
|
Pair time (%) = 0.176892 (304.048)
|
|
Neigh time (%) = 0.00334525 (5.74994)
|
|
Comm time (%) = 0.000966311 (1.66093)
|
|
Outpt time (%) = 0.000329018 (0.565527)
|
|
Other time (%) = -0.123353 (-212.024)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.321 -2213.321 -3384.1861 3384.1861
|
|
2410 2.836432e-10 -2213.321 -2213.321 -3384.1861 3384.1861
|
|
2420 3.1098138e-09 -2213.321 -2213.321 -3384.186 3384.186
|
|
2430 1.5180567e-08 -2213.321 -2213.321 -3384.1857 3384.1857
|
|
2440 8.1484718e-08 -2213.3211 -2213.3211 -3384.1841 3384.1841
|
|
2450 3.1868227e-07 -2213.3212 -2213.3212 -3384.1779 3384.1779
|
|
2460 1.4742082e-06 -2213.3219 -2213.3219 -3384.1435 3384.1435
|
|
2470 4.7522541e-06 -2213.324 -2213.324 -3383.9891 3383.9891
|
|
2480 9.0610068e-06 -2213.3278 -2213.3278 -3383.0735 3383.0735
|
|
2490 9.1519447e-06 -2213.331 -2213.331 -3384.4352 3384.4352
|
|
2500 1.1552145e-05 -2213.3349 -2213.3349 -3383.2911 3383.2911
|
|
2510 4.5662956e-06 -2213.3368 -2213.3368 -3383.0009 3383.0009
|
|
2520 4.9010712e-07 -2213.3369 -2213.3369 -3383.1751 3383.1751
|
|
2530 5.8035511e-07 -2213.3371 -2213.3371 -3383.4778 3383.4778
|
|
2540 1.852955e-07 -2213.3372 -2213.3372 -3383.4037 3383.4037
|
|
2550 1.7694187e-08 -2213.3373 -2213.3373 -3383.4912 3383.4912
|
|
2560 7.5880623e-08 -2213.3373 -2213.3373 -3383.4058 3383.4058
|
|
2570 1.3501378e-07 -2213.3374 -2213.3374 -3383.5101 3383.5101
|
|
2571 1.9672117e-07 -2213.3374 -2213.3374 -3383.4633 3383.4633
|
|
Loop time of 0.166089 on 1 procs for 171 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32101676 -2213.33736148 -2213.33738022
|
|
Force two-norm initial, final = 0.573063 0.00910615
|
|
Force max component initial, final = 0.0497965 0.000736428
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 171 171
|
|
|
|
Pair time (%) = 0.151935 (91.4779)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00134277 (0.808467)
|
|
Outpt time (%) = 0.00114727 (0.690757)
|
|
Other time (%) = 0.0116642 (7.02284)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2571 0 -2213.3374 -2213.3374 -3383.4633 3383.4633
|
|
2572 5.8075922e-16 -2213.3374 -2213.3374 -3383.4633 3383.4633
|
|
Loop time of 0.00206089 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738022 -2213.33738022 -2213.33738022
|
|
Force two-norm initial, final = 0.00910615 0.00910615
|
|
Force max component initial, final = 0.000736428 0.000736428
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186419 (90.4558)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.775104)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000180721 (8.76909)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.122882 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0565488 on 1 procs for 24 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.84148942 -2213.3181166 -2213.3246928
|
|
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 (%) = 0.175061 (309.575)
|
|
Neigh time (%) = 0.00332022 (5.87142)
|
|
Comm time (%) = 0.000963926 (1.70459)
|
|
Outpt time (%) = 0.000324726 (0.57424)
|
|
Other time (%) = -0.123121 (-217.725)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.321 -2213.321 -3384.1861 3384.1861
|
|
2460 2.8364326e-10 -2213.321 -2213.321 -3384.1861 3384.1861
|
|
2470 3.1098239e-09 -2213.321 -2213.321 -3384.186 3384.186
|
|
2480 1.5180929e-08 -2213.321 -2213.321 -3384.1857 3384.1857
|
|
2490 8.1493677e-08 -2213.3211 -2213.3211 -3384.1841 3384.1841
|
|
2500 3.1886264e-07 -2213.3212 -2213.3212 -3384.1779 3384.1779
|
|
2510 1.4776977e-06 -2213.3219 -2213.3219 -3384.1435 3384.1435
|
|
2520 4.8194636e-06 -2213.324 -2213.324 -3383.9882 3383.9882
|
|
2530 9.8193182e-06 -2213.3279 -2213.3279 -3383.0594 3383.0594
|
|
2540 8.8387354e-06 -2213.3311 -2213.3311 -3384.4302 3384.4302
|
|
2550 9.7154635e-06 -2213.3347 -2213.3347 -3382.9192 3382.9192
|
|
2560 3.3412241e-08 -2213.3358 -2213.3358 -3382.8587 3382.8587
|
|
2570 4.8917456e-07 -2213.3361 -2213.3361 -3383.5479 3383.5479
|
|
2580 1.0308255e-06 -2213.3367 -2213.3367 -3383.3153 3383.3153
|
|
2590 2.9194904e-07 -2213.3372 -2213.3372 -3383.387 3383.387
|
|
2600 7.0194424e-08 -2213.3372 -2213.3372 -3383.3886 3383.3886
|
|
2610 2.5979612e-07 -2213.3373 -2213.3373 -3383.4474 3383.4474
|
|
2620 2.9112498e-09 -2213.3373 -2213.3373 -3383.4318 3383.4318
|
|
2630 1.7199688e-08 -2213.3373 -2213.3373 -3383.3685 3383.3685
|
|
2633 3.4848443e-08 -2213.3373 -2213.3373 -3383.3888 3383.3888
|
|
Loop time of 0.180106 on 1 procs for 183 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32101676 -2213.33733561 -2213.33733889
|
|
Force two-norm initial, final = 0.573063 0.00812632
|
|
Force max component initial, final = 0.0497965 0.000617123
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 183 183
|
|
|
|
Pair time (%) = 0.162976 (90.4889)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00146484 (0.813323)
|
|
Outpt time (%) = 0.00121498 (0.674593)
|
|
Other time (%) = 0.0144503 (8.02323)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2633 0 -2213.3373 -2213.3373 -3383.3888 3383.3888
|
|
2634 4.6250263e-16 -2213.3373 -2213.3373 -3383.3888 3383.3888
|
|
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 =
|
|
-2213.33733889 -2213.33733889 -2213.33733889
|
|
Force two-norm initial, final = 0.00812632 0.00812632
|
|
Force max component initial, final = 0.000617123 0.000617123
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186515 (89.7957)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.50204e-05 (0.72314)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000196934 (9.48118)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
|
|
Memory usage per processor = 4.28247 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 0.123167 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 12864.71 -12864.71
|
|
Loop time of 0.0494521 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2036.61592603 -2213.28375567 -2213.29928929
|
|
Force two-norm initial, final = 68.5711 0.49839
|
|
Force max component initial, final = 6.85065 0.0454184
|
|
Final line search alpha, max atom move = 0.125 0.0056773
|
|
Iterations, force evaluations = 22 43
|
|
|
|
Pair time (%) = 0.168355 (340.442)
|
|
Neigh time (%) = 0.00337601 (6.82683)
|
|
Comm time (%) = 0.00087738 (1.7742)
|
|
Outpt time (%) = 0.000331879 (0.671112)
|
|
Other time (%) = -0.123489 (-249.714)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2410 2.0004395e-10 -2213.307 -2213.307 -3381.196 3381.196
|
|
2420 2.1933817e-09 -2213.307 -2213.307 -3381.1966 3381.1966
|
|
2430 1.0710382e-08 -2213.307 -2213.307 -3381.1992 3381.1992
|
|
2440 5.7581244e-08 -2213.307 -2213.307 -3381.2132 3381.2132
|
|
2450 2.2668669e-07 -2213.3071 -2213.3071 -3381.264 3381.264
|
|
2460 1.0811213e-06 -2213.3076 -2213.3076 -3381.5182 3381.5182
|
|
2470 3.9795956e-06 -2213.3093 -2213.3093 -3382.3502 3382.3502
|
|
2480 1.6651898e-05 -2213.3157 -2213.3157 -3385.158 3385.158
|
|
2490 2.4418619e-05 -2213.3259 -2213.3259 -3384.8388 3384.8388
|
|
2500 1.7246973e-05 -2213.3334 -2213.3334 -3384.2279 3384.2279
|
|
2510 1.5608031e-06 -2213.335 -2213.335 -3385.879 3385.879
|
|
2520 7.9257906e-07 -2213.3366 -2213.3366 -3382.9502 3382.9502
|
|
2530 9.0501006e-08 -2213.3368 -2213.3368 -3383.5166 3383.5166
|
|
2540 6.5559249e-07 -2213.3371 -2213.3371 -3383.0915 3383.0915
|
|
2550 1.4101652e-09 -2213.3374 -2213.3374 -3383.2681 3383.2681
|
|
2560 2.4031061e-08 -2213.3374 -2213.3374 -3383.4972 3383.4972
|
|
2569 1.3037132e-09 -2213.3374 -2213.3374 -3383.3556 3383.3556
|
|
Loop time of 0.168042 on 1 procs for 169 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695658 -2213.33738311 -2213.33738329
|
|
Force two-norm initial, final = 0.481258 0.00408343
|
|
Force max component initial, final = 0.0519303 0.000795001
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.150753 (89.7114)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00136399 (0.811698)
|
|
Outpt time (%) = 0.00109363 (0.650805)
|
|
Other time (%) = 0.0148315 (8.8261)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2569 0 -2213.3374 -2213.3374 -3383.3556 3383.3556
|
|
2570 1.1678212e-16 -2213.3374 -2213.3374 -3383.3556 3383.3556
|
|
Loop time of 0.00228119 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738329 -2213.33738329 -2213.33738329
|
|
Force two-norm initial, final = 0.00408343 0.00408343
|
|
Force max component initial, final = 0.000795001 0.000795001
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00200009 (87.6777)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.742057)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000264168 (11.5803)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.123171 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 12862.4 -12862.4
|
|
Loop time of 0.0449581 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2026.68971915 -2213.26482473 -2213.2814196
|
|
Force two-norm initial, final = 69.2525 0.704352
|
|
Force max component initial, final = 7.14223 0.083632
|
|
Final line search alpha, max atom move = 0.25 0.020908
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.164093 (364.992)
|
|
Neigh time (%) = 0.00335073 (7.45301)
|
|
Comm time (%) = 0.000834227 (1.85556)
|
|
Outpt time (%) = 0.000329018 (0.731831)
|
|
Other time (%) = -0.123649 (-275.032)
|
|
|
|
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: 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2460 2.0004394e-10 -2213.307 -2213.307 -3381.196 3381.196
|
|
2470 2.1933805e-09 -2213.307 -2213.307 -3381.1966 3381.1966
|
|
2480 1.071034e-08 -2213.307 -2213.307 -3381.1992 3381.1992
|
|
2490 5.7580197e-08 -2213.307 -2213.307 -3381.2132 3381.2132
|
|
2500 2.2666486e-07 -2213.3071 -2213.3071 -3381.264 3381.264
|
|
2510 1.0806301e-06 -2213.3076 -2213.3076 -3381.5182 3381.5182
|
|
2520 3.9641304e-06 -2213.3093 -2213.3093 -3382.3493 3382.3493
|
|
2530 1.5621795e-05 -2213.3156 -2213.3156 -3385.1355 3385.1355
|
|
2540 2.426192e-05 -2213.3256 -2213.3256 -3384.8631 3384.8631
|
|
2550 1.8721068e-05 -2213.3335 -2213.3335 -3384.0707 3384.0707
|
|
2560 1.5908789e-06 -2213.3352 -2213.3352 -3383.2836 3383.2836
|
|
2570 6.0601039e-07 -2213.3357 -2213.3357 -3383.1848 3383.1848
|
|
2580 1.9190906e-06 -2213.3368 -2213.3368 -3383.3328 3383.3328
|
|
2590 6.4172873e-09 -2213.3371 -2213.3371 -3383.5004 3383.5004
|
|
2600 3.5379082e-08 -2213.3372 -2213.3372 -3383.4473 3383.4473
|
|
2610 2.8476747e-07 -2213.3373 -2213.3373 -3383.4218 3383.4218
|
|
2620 4.0880535e-09 -2213.3374 -2213.3374 -3383.4058 3383.4058
|
|
Loop time of 0.165877 on 1 procs for 170 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695658 -2213.33736369 -2213.33736423
|
|
Force two-norm initial, final = 0.481258 0.00653735
|
|
Force max component initial, final = 0.0519303 0.000604999
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 170 170
|
|
|
|
Pair time (%) = 0.151473 (91.3167)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137186 (0.827035)
|
|
Outpt time (%) = 0.00108075 (0.651538)
|
|
Other time (%) = 0.011951 (7.20472)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2620 0 -2213.3374 -2213.3374 -3383.4058 3383.4058
|
|
2621 2.9931551e-16 -2213.3374 -2213.3374 -3383.4058 3383.4058
|
|
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 =
|
|
-2213.33736423 -2213.33736423 -2213.33736423
|
|
Force two-norm initial, final = 0.00653735 0.00653735
|
|
Force max component initial, final = 0.000604999 0.000604999
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185895 (90.0242)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.773583)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00019002 (9.20217)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 2364.9067 -2027.3747 -2027.3747 13348.893 -13348.893
|
|
2500 2355.0464 -2027.3166 -2027.3166 14112.379 -14112.379
|
|
Loop time of 0.12355 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2355.0464 -2027.3166 -2027.3166 14112.379 -14112.379
|
|
2523 2355.0464 -2213.3154 -2213.3154 12789.519 -12789.519
|
|
Loop time of 0.0520709 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.31662121 -2213.30142549 -2213.31535072
|
|
Force two-norm initial, final = 69.1347 0.476562
|
|
Force max component initial, final = 7.12686 0.0601429
|
|
Final line search alpha, max atom move = 0.0792886 0.00476864
|
|
Iterations, force evaluations = 23 46
|
|
|
|
Pair time (%) = 0.171269 (328.915)
|
|
Neigh time (%) = 0.00334787 (6.42946)
|
|
Comm time (%) = 0.000910997 (1.74953)
|
|
Outpt time (%) = 0.000351191 (0.674447)
|
|
Other time (%) = -0.123808 (-237.768)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2510 2.000438e-10 -2213.307 -2213.307 -3381.196 3381.196
|
|
2520 2.1933582e-09 -2213.307 -2213.307 -3381.1966 3381.1966
|
|
2530 1.0709544e-08 -2213.307 -2213.307 -3381.1992 3381.1992
|
|
2540 5.7560472e-08 -2213.307 -2213.307 -3381.2132 3381.2132
|
|
2550 2.262689e-07 -2213.3071 -2213.3071 -3381.264 3381.264
|
|
2560 1.0730612e-06 -2213.3076 -2213.3076 -3381.5175 3381.5175
|
|
2570 3.8266023e-06 -2213.3093 -2213.3093 -3382.3391 3382.3391
|
|
2580 1.3936068e-05 -2213.3154 -2213.3154 -3385.0517 3385.0517
|
|
2590 2.8634856e-05 -2213.3257 -2213.3257 -3384.7103 3384.7103
|
|
2600 2.0656217e-05 -2213.3335 -2213.3335 -3383.2154 3383.2154
|
|
2610 2.4277057e-06 -2213.3349 -2213.3349 -3384.7595 3384.7595
|
|
2620 7.7011958e-07 -2213.3364 -2213.3364 -3383.7771 3383.7771
|
|
2630 1.5066237e-07 -2213.3364 -2213.3364 -3383.4852 3383.4852
|
|
2640 7.8552198e-07 -2213.3369 -2213.3369 -3383.6319 3383.6319
|
|
2650 2.6112566e-08 -2213.3372 -2213.3372 -3383.4402 3383.4402
|
|
2660 2.0785205e-09 -2213.3373 -2213.3373 -3383.4058 3383.4058
|
|
2670 4.3920901e-08 -2213.3373 -2213.3373 -3383.4092 3383.4092
|
|
2675 9.2196853e-08 -2213.3373 -2213.3373 -3383.4054 3383.4054
|
|
Loop time of 0.173265 on 1 procs for 175 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695658 -2213.33733372 -2213.3373445
|
|
Force two-norm initial, final = 0.481258 0.0076581
|
|
Force max component initial, final = 0.0519303 0.000537883
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.156017 (90.0454)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139618 (0.805806)
|
|
Outpt time (%) = 0.00114965 (0.663524)
|
|
Other time (%) = 0.0147021 (8.48532)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2675 0 -2213.3373 -2213.3373 -3383.4055 3383.4055
|
|
2676 4.1074149e-16 -2213.3373 -2213.3373 -3383.4055 3383.4055
|
|
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 =
|
|
-2213.3373445 -2213.3373445 -2213.3373445
|
|
Force two-norm initial, final = 0.0076581 0.0076581
|
|
Force max component initial, final = 0.000537883 0.000537883
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186396 (90.2667)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.71661e-05 (0.831313)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000183821 (8.90197)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2510 2391.4652 -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 2356.7527 -2027.8259 -2027.8259 13266.674 -13266.674
|
|
2550 2346.753 -2027.9392 -2027.9392 14026.791 -14026.791
|
|
Loop time of 0.122875 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2346.753 -2027.9392 -2027.9392 14026.791 -14026.791
|
|
2571 2346.753 -2213.2673 -2213.2673 12723.499 -12723.499
|
|
Loop time of 0.0448701 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.93924176 -2213.25177421 -2213.26731374
|
|
Force two-norm initial, final = 69.026 0.525215
|
|
Force max component initial, final = 7.11239 0.0927091
|
|
Final line search alpha, max atom move = 0.0831874 0.00771223
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.163606 (364.621)
|
|
Neigh time (%) = 0.00334001 (7.44372)
|
|
Comm time (%) = 0.000850677 (1.89587)
|
|
Outpt time (%) = 0.000330687 (0.736986)
|
|
Other time (%) = -0.123257 (-274.698)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 6.26612 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2560 2.0004381e-10 -2213.307 -2213.307 -3381.196 3381.196
|
|
2570 2.1933605e-09 -2213.307 -2213.307 -3381.1966 3381.1966
|
|
2580 1.0709626e-08 -2213.307 -2213.307 -3381.1992 3381.1992
|
|
2590 5.7562489e-08 -2213.307 -2213.307 -3381.2132 3381.2132
|
|
2600 2.263089e-07 -2213.3071 -2213.3071 -3381.264 3381.264
|
|
2610 1.0737818e-06 -2213.3076 -2213.3076 -3381.5175 3381.5175
|
|
2620 3.8364628e-06 -2213.3093 -2213.3093 -3382.34 3382.34
|
|
2630 1.3866312e-05 -2213.3154 -2213.3154 -3385.0537 3385.0537
|
|
2640 2.5352756e-05 -2213.3255 -2213.3255 -3384.8339 3384.8339
|
|
2650 2.0933612e-05 -2213.3336 -2213.3336 -3383.4745 3383.4745
|
|
2660 1.0080976e-06 -2213.3364 -2213.3364 -3383.5712 3383.5712
|
|
2670 3.4125793e-07 -2213.3369 -2213.3369 -3383.2473 3383.2473
|
|
2680 7.4562127e-07 -2213.3373 -2213.3373 -3383.3021 3383.3021
|
|
2690 3.877937e-08 -2213.3374 -2213.3374 -3383.3951 3383.3951
|
|
2700 1.2156727e-08 -2213.3374 -2213.3374 -3383.3949 3383.3949
|
|
2708 3.2171841e-08 -2213.3374 -2213.3374 -3383.3866 3383.3866
|
|
Loop time of 0.154698 on 1 procs for 158 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695658 -2213.33738455 -2213.33738579
|
|
Force two-norm initial, final = 0.481258 0.0029054
|
|
Force max component initial, final = 0.0519303 0.000564911
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.1408 (91.0158)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00125074 (0.808507)
|
|
Outpt time (%) = 0.00101686 (0.657317)
|
|
Other time (%) = 0.0116308 (7.51838)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.26612 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2708 0 -2213.3374 -2213.3374 -3383.3866 3383.3866
|
|
2709 5.9120627e-17 -2213.3374 -2213.3374 -3383.3866 3383.3866
|
|
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 =
|
|
-2213.33738579 -2213.33738579 -2213.33738579
|
|
Force two-norm initial, final = 0.0029054 0.0029054
|
|
Force max component initial, final = 0.000564911 0.000564911
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187016 (88.5927)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.745426)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000225067 (10.6618)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.26612 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 13623.449 -13623.449
|
|
2590 2353.0258 -2028.0517 -2028.0517 13230.376 -13230.376
|
|
2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758
|
|
Loop time of 0.122853 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.95276 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 12713.264 -12713.264
|
|
Loop time of 0.0492451 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.236535 -2213.27970832 -2213.29715986
|
|
Force two-norm initial, final = 68.9784 0.771622
|
|
Force max component initial, final = 7.10589 0.100533
|
|
Final line search alpha, max atom move = 0.058782 0.00590951
|
|
Iterations, force evaluations = 22 43
|
|
|
|
Pair time (%) = 0.167918 (340.983)
|
|
Neigh time (%) = 0.00331807 (6.73787)
|
|
Comm time (%) = 0.000881672 (1.79037)
|
|
Outpt time (%) = 0.000329018 (0.668122)
|
|
Other time (%) = -0.123201 (-250.18)
|
|
|
|
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: 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 = 6.76203 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.307 -2213.307 -3381.196 3381.196
|
|
2610 2.0004389e-10 -2213.307 -2213.307 -3381.196 3381.196
|
|
2620 2.1933727e-09 -2213.307 -2213.307 -3381.1966 3381.1966
|
|
2630 1.071006e-08 -2213.307 -2213.307 -3381.1992 3381.1992
|
|
2640 5.7573255e-08 -2213.307 -2213.307 -3381.2132 3381.2132
|
|
2650 2.2652532e-07 -2213.3071 -2213.3071 -3381.264 3381.264
|
|
2660 1.0779463e-06 -2213.3076 -2213.3076 -3381.5179 3381.5179
|
|
2670 3.9142347e-06 -2213.3093 -2213.3093 -3382.3456 3382.3456
|
|
2680 1.5114392e-05 -2213.3155 -2213.3155 -3385.1063 3385.1063
|
|
2690 2.8625912e-05 -2213.3259 -2213.3259 -3384.668 3384.668
|
|
2700 1.8412754e-05 -2213.3334 -2213.3334 -3383.9654 3383.9654
|
|
2710 1.8345337e-06 -2213.3348 -2213.3348 -3385.9556 3385.9556
|
|
2720 9.1563462e-07 -2213.3366 -2213.3366 -3382.9311 3382.9311
|
|
2730 9.7301807e-08 -2213.3368 -2213.3368 -3383.5275 3383.5275
|
|
2740 6.4737197e-07 -2213.3371 -2213.3371 -3383.0593 3383.0593
|
|
2750 1.2298596e-09 -2213.3374 -2213.3374 -3383.3746 3383.3746
|
|
2760 8.3467142e-10 -2213.3374 -2213.3374 -3383.4042 3383.4042
|
|
2764 3.443713e-09 -2213.3374 -2213.3374 -3383.3987 3383.3987
|
|
Loop time of 0.15987 on 1 procs for 164 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.30695658 -2213.33737717 -2213.3373776
|
|
Force two-norm initial, final = 0.481258 0.00911981
|
|
Force max component initial, final = 0.0519303 0.00251114
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 164 164
|
|
|
|
Pair time (%) = 0.145958 (91.2978)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013268 (0.829924)
|
|
Outpt time (%) = 0.0010674 (0.667668)
|
|
Other time (%) = 0.011518 (7.20461)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.76203 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2764 0 -2213.3374 -2213.3374 -3383.3987 3383.3987
|
|
2765 5.8250193e-16 -2213.3374 -2213.3374 -3383.3987 3383.3987
|
|
Loop time of 0.00206184 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373776 -2213.3373776 -2213.3373776
|
|
Force two-norm initial, final = 0.00911981 0.00911981
|
|
Force max component initial, final = 0.00251114 0.00251114
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00185919 (90.1711)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.820999)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000185728 (9.00786)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.76203 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
|
|
Memory usage per processor = 4.28247 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 14240.801 -14240.801
|
|
2470 2334.4086 -2026.3216 -2026.3216 13265.791 -13265.791
|
|
2480 2325.0637 -2026.4365 -2026.4365 11282.319 -11282.319
|
|
2490 2371.2478 -2030.1612 -2030.1612 11600.19 -11600.19
|
|
2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039
|
|
Loop time of 0.123736 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039
|
|
2520 2290.6469 -2213.2185 -2213.2185 12340.847 -12340.847
|
|
Loop time of 0.0424299 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.46264722 -2213.19693827 -2213.21848611
|
|
Force two-norm initial, final = 69.8765 0.704414
|
|
Force max component initial, final = 5.70526 0.106027
|
|
Final line search alpha, max atom move = 0.04117 0.00436515
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.162781 (383.646)
|
|
Neigh time (%) = 0.00266933 (6.29116)
|
|
Comm time (%) = 0.000806332 (1.90038)
|
|
Outpt time (%) = 0.000327349 (0.771504)
|
|
Other time (%) = -0.124154 (-292.609)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 0 -2213.2814 -2213.2814 -3378.0814 3378.0814
|
|
2510 4.28497e-10 -2213.2814 -2213.2814 -3378.0816 3378.0816
|
|
2520 4.6979876e-09 -2213.2814 -2213.2814 -3378.0836 3378.0836
|
|
2530 2.2933574e-08 -2213.2814 -2213.2814 -3378.0927 3378.0927
|
|
2540 1.231136e-07 -2213.2815 -2213.2815 -3378.1426 3378.1426
|
|
2550 4.8161652e-07 -2213.2817 -2213.2817 -3378.3235 3378.3235
|
|
2560 2.2324026e-06 -2213.2828 -2213.2828 -3379.2231 3379.2231
|
|
2570 7.2388015e-06 -2213.2859 -2213.2859 -3382.1059 3382.1059
|
|
2580 1.5652445e-05 -2213.2928 -2213.2928 -3390.8481 3390.8481
|
|
2590 2.3898622e-05 -2213.3017 -2213.3017 -3386.8529 3386.8529
|
|
2600 5.6129071e-05 -2213.3264 -2213.3264 -3383.9269 3383.9269
|
|
2610 8.3039605e-06 -2213.3319 -2213.3319 -3373.9372 3373.9372
|
|
2620 4.6844991e-06 -2213.337 -2213.337 -3383.6312 3383.6312
|
|
2630 1.0350727e-07 -2213.3371 -2213.3371 -3382.6865 3382.6865
|
|
2640 2.6919698e-07 -2213.3372 -2213.3372 -3383.3026 3383.3026
|
|
2650 5.0464539e-07 -2213.3374 -2213.3374 -3383.5264 3383.5264
|
|
2660 2.2423524e-09 -2213.3374 -2213.3374 -3383.5381 3383.5381
|
|
2670 6.8531257e-09 -2213.3374 -2213.3374 -3383.3649 3383.3649
|
|
2672 1.1344528e-08 -2213.3374 -2213.3374 -3383.3957 3383.3957
|
|
Loop time of 0.168498 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2814196 -2213.337373 -2213.33737427
|
|
Force two-norm initial, final = 0.704352 0.00621132
|
|
Force max component initial, final = 0.083632 0.000505734
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.153493 (91.0946)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137806 (0.817849)
|
|
Outpt time (%) = 0.00115991 (0.68838)
|
|
Other time (%) = 0.0124674 (7.39913)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2672 0 -2213.3374 -2213.3374 -3383.3957 3383.3957
|
|
2680 1.865927e-14 -2213.3374 -2213.3374 -3383.3957 3383.3957
|
|
2690 2.3549925e-13 -2213.3374 -2213.3374 -3383.3957 3383.3957
|
|
2700 1.3080884e-12 -2213.3374 -2213.3374 -3383.3957 3383.3957
|
|
2710 6.7538123e-12 -2213.3374 -2213.3374 -3383.3958 3383.3958
|
|
2713 1.1259283e-11 -2213.3374 -2213.3374 -3383.3959 3383.3959
|
|
Loop time of 0.0408039 on 1 procs for 41 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737427 -2213.33737428 -2213.33737428
|
|
Force two-norm initial, final = 0.00621132 0.006196
|
|
Force max component initial, final = 0.000505734 0.000504113
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 41 41
|
|
|
|
Pair time (%) = 0.0372348 (91.253)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000338554 (0.829711)
|
|
Outpt time (%) = 0.000272036 (0.66669)
|
|
Other time (%) = 0.00295854 (7.25062)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 0.123728 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0460532 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.71457352 -2213.25268374 -2213.26622677
|
|
Force two-norm initial, final = 69.075 0.345064
|
|
Force max component initial, final = 7.11859 0.0373438
|
|
Final line search alpha, max atom move = 0.0502217 0.00187547
|
|
Iterations, force evaluations = 21 39
|
|
|
|
Pair time (%) = 0.200899 (436.233)
|
|
Neigh time (%) = 0.00337267 (7.32342)
|
|
Comm time (%) = 0.00119877 (2.60301)
|
|
Outpt time (%) = 0.000601053 (1.30513)
|
|
Other time (%) = -0.160018 (-347.465)
|
|
|
|
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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2814 -2213.2814 -3378.0814 3378.0814
|
|
2560 4.2849711e-10 -2213.2814 -2213.2814 -3378.0816 3378.0816
|
|
2570 4.6980057e-09 -2213.2814 -2213.2814 -3378.0836 3378.0836
|
|
2580 2.293422e-08 -2213.2814 -2213.2814 -3378.0927 3378.0927
|
|
2590 1.2312959e-07 -2213.2815 -2213.2815 -3378.1426 3378.1426
|
|
2600 4.819363e-07 -2213.2817 -2213.2817 -3378.3235 3378.3235
|
|
2610 2.2384021e-06 -2213.2828 -2213.2828 -3379.224 3379.224
|
|
2620 7.338941e-06 -2213.286 -2213.286 -3382.1198 3382.1198
|
|
2630 1.62018e-05 -2213.2929 -2213.2929 -3390.9425 3390.9425
|
|
2640 2.1792598e-05 -2213.3015 -2213.3015 -3387.1555 3387.1555
|
|
2650 5.0838057e-05 -2213.3251 -2213.3251 -3386.205 3386.205
|
|
2660 5.2914378e-06 -2213.3336 -2213.3336 -3378.1742 3378.1742
|
|
2670 2.7579786e-06 -2213.3371 -2213.3371 -3383.3033 3383.3033
|
|
2680 6.738777e-08 -2213.3372 -2213.3372 -3382.8455 3382.8455
|
|
2690 1.8463294e-07 -2213.3372 -2213.3372 -3383.2776 3383.2776
|
|
2700 3.018692e-07 -2213.3374 -2213.3374 -3383.6001 3383.6001
|
|
2708 2.9423882e-10 -2213.3374 -2213.3374 -3383.4866 3383.4866
|
|
Loop time of 0.15756 on 1 procs for 158 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2814196 -2213.33737312 -2213.33737321
|
|
Force two-norm initial, final = 0.704352 0.00979109
|
|
Force max component initial, final = 0.083632 0.000808431
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.140952 (89.4594)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00127077 (0.806531)
|
|
Outpt time (%) = 0.00102997 (0.653699)
|
|
Other time (%) = 0.014307 (9.08036)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2708 0 -2213.3374 -2213.3374 -3383.4866 3383.4866
|
|
2709 6.7141083e-16 -2213.3374 -2213.3374 -3383.4866 3383.4866
|
|
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 =
|
|
-2213.33737321 -2213.33737321 -2213.33737321
|
|
Force two-norm initial, final = 0.00979109 0.00979109
|
|
Force max component initial, final = 0.000808431 0.000808431
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00189018 (89.1187)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.764388)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000214577 (10.1169)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 14837.556 -14837.556
|
|
2580 2399.6464 -2029.7269 -2029.7269 13678.086 -13678.086
|
|
2590 2358.8034 -2027.74 -2027.74 13289.325 -13289.325
|
|
2600 2349.4116 -2027.8013 -2027.8013 14056.515 -14056.515
|
|
Loop time of 0.123467 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2349.4116 -2027.8013 -2027.8013 14056.515 -14056.515
|
|
2621 2349.4116 -2213.2668 -2213.2668 12744.08 -12744.08
|
|
Loop time of 0.0459111 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.80126767 -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 (%) = 0.165205 (359.837)
|
|
Neigh time (%) = 0.00334215 (7.27962)
|
|
Comm time (%) = 0.000854969 (1.86223)
|
|
Outpt time (%) = 0.00033617 (0.73222)
|
|
Other time (%) = -0.123827 (-269.712)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2814 -2213.2814 -3378.0814 3378.0814
|
|
2610 4.2849718e-10 -2213.2814 -2213.2814 -3378.0816 3378.0816
|
|
2620 4.6980157e-09 -2213.2814 -2213.2814 -3378.0836 3378.0836
|
|
2630 2.293458e-08 -2213.2814 -2213.2814 -3378.0927 3378.0927
|
|
2640 1.2313848e-07 -2213.2815 -2213.2815 -3378.1426 3378.1426
|
|
2650 4.8211426e-07 -2213.2817 -2213.2817 -3378.3236 3378.3236
|
|
2660 2.2417512e-06 -2213.2828 -2213.2828 -3379.2246 3379.2246
|
|
2670 7.3963769e-06 -2213.286 -2213.286 -3382.1277 3382.1277
|
|
2680 1.6617504e-05 -2213.2929 -2213.2929 -3390.9999 3390.9999
|
|
2690 2.1477775e-05 -2213.3015 -2213.3015 -3387.2029 3387.2029
|
|
2700 4.9736341e-05 -2213.325 -2213.325 -3386.627 3386.627
|
|
2710 6.6750642e-06 -2213.3355 -2213.3355 -3383.608 3383.608
|
|
2720 6.6080341e-07 -2213.3356 -2213.3356 -3383.0167 3383.0167
|
|
2730 1.0729542e-06 -2213.3361 -2213.3361 -3383.1093 3383.1093
|
|
2740 3.0952747e-06 -2213.3366 -2213.3366 -3380.4717 3380.4717
|
|
2750 4.0449443e-08 -2213.3372 -2213.3372 -3383.5972 3383.5972
|
|
2760 1.4355476e-07 -2213.3372 -2213.3372 -3383.818 3383.818
|
|
2770 4.0105041e-08 -2213.3373 -2213.3373 -3383.8321 3383.8321
|
|
2772 1.1653733e-07 -2213.3374 -2213.3374 -3383.4539 3383.4539
|
|
Loop time of 0.170999 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2814196 -2213.33734721 -2213.33735984
|
|
Force two-norm initial, final = 0.704352 0.00926319
|
|
Force max component initial, final = 0.083632 0.000866226
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.153544 (89.7921)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00142694 (0.83447)
|
|
Outpt time (%) = 0.00115705 (0.676638)
|
|
Other time (%) = 0.0148714 (8.69675)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2772 0 -2213.3374 -2213.3374 -3383.4539 3383.4539
|
|
2773 6.0096295e-16 -2213.3374 -2213.3374 -3383.4539 3383.4539
|
|
Loop time of 0.0021441 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735984 -2213.33735984 -2213.33735984
|
|
Force two-norm initial, final = 0.00926319 0.00926319
|
|
Force max component initial, final = 0.000866226 0.000866226
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187325 (87.368)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.789503)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000253916 (11.8425)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039
|
|
2510 2297.5821 -2026.5091 -2026.5091 14073.29 -14073.29
|
|
2520 2445.8237 -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 0.12265 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 12723.956 -12723.956
|
|
Loop time of 0.0544801 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2032.50174972 -2213.281521 -2213.2999915
|
|
Force two-norm initial, final = 69.4604 0.53269
|
|
Force max component initial, final = 6.53395 0.0661065
|
|
Final line search alpha, max atom move = 0.061769 0.00408333
|
|
Iterations, force evaluations = 22 48
|
|
|
|
Pair time (%) = 0.173529 (318.518)
|
|
Neigh time (%) = 0.00266075 (4.8839)
|
|
Comm time (%) = 0.000895739 (1.64416)
|
|
Outpt time (%) = 0.000337839 (0.620115)
|
|
Other time (%) = -0.122943 (-225.666)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
|
|
2560 4.2857314e-10 -2213.2185 -2213.2185 -3391.4697 3391.4697
|
|
2570 4.6990197e-09 -2213.2185 -2213.2185 -3391.47 3391.47
|
|
2580 2.2943412e-08 -2213.2185 -2213.2185 -3391.4717 3391.4717
|
|
2590 1.2329819e-07 -2213.2186 -2213.2186 -3391.4807 3391.4807
|
|
2600 4.8443616e-07 -2213.2188 -2213.2188 -3391.5134 3391.5134
|
|
2610 2.2919229e-06 -2213.2199 -2213.2199 -3391.6741 3391.6741
|
|
2620 8.0958711e-06 -2213.2234 -2213.2234 -3392.1675 3392.1675
|
|
2630 2.8196929e-05 -2213.2357 -2213.2357 -3393.3947 3393.3947
|
|
2640 5.9722666e-05 -2213.2592 -2213.2592 -3392.3116 3392.3116
|
|
2650 0.00012798093 -2213.3163 -2213.3163 -3384.5281 3384.5281
|
|
2660 3.4246317e-06 -2213.333 -2213.333 -3381.4695 3381.4695
|
|
2670 1.3404307e-06 -2213.336 -2213.336 -3383.8129 3383.8129
|
|
2680 1.5076722e-06 -2213.3365 -2213.3365 -3383.4983 3383.4983
|
|
2690 6.1239695e-07 -2213.337 -2213.337 -3383.0948 3383.0948
|
|
2700 1.0311296e-07 -2213.3371 -2213.3371 -3383.4367 3383.4367
|
|
2710 2.6294704e-07 -2213.3372 -2213.3372 -3383.6036 3383.6036
|
|
2720 1.6904733e-08 -2213.3373 -2213.3373 -3383.4221 3383.4221
|
|
2730 9.6147927e-08 -2213.3373 -2213.3373 -3383.3538 3383.3538
|
|
2731 1.1665408e-07 -2213.3374 -2213.3374 -3383.3828 3383.3828
|
|
Loop time of 0.175804 on 1 procs for 181 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.21848611 -2213.33733904 -2213.33735066
|
|
Force two-norm initial, final = 0.704414 0.00829722
|
|
Force max component initial, final = 0.106027 0.000918142
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 181 181
|
|
|
|
Pair time (%) = 0.161448 (91.834)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0014534 (0.826715)
|
|
Outpt time (%) = 0.00121784 (0.692727)
|
|
Other time (%) = 0.0116849 (6.64654)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2731 0 -2213.3374 -2213.3374 -3383.3828 3383.3828
|
|
2732 4.8216053e-16 -2213.3374 -2213.3374 -3383.3828 3383.3828
|
|
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735066 -2213.33735066 -2213.33735066
|
|
Force two-norm initial, final = 0.00829722 0.00829722
|
|
Force max component initial, final = 0.000918142 0.000918142
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187492 (90.3181)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.780981)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000184774 (8.90088)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2560 2388.4936 -2027.9003 -2027.9003 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 0.123124 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.048476 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.61364284 -2213.2801924 -2213.29711694
|
|
Force two-norm initial, final = 68.8949 0.587498
|
|
Force max component initial, final = 7.09529 0.155853
|
|
Final line search alpha, max atom move = 0.0793552 0.0123677
|
|
Iterations, force evaluations = 22 42
|
|
|
|
Pair time (%) = 0.167382 (345.289)
|
|
Neigh time (%) = 0.00333691 (6.88363)
|
|
Comm time (%) = 0.000886202 (1.82813)
|
|
Outpt time (%) = 0.000329733 (0.680199)
|
|
Other time (%) = -0.123459 (-254.681)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
|
|
2610 4.2857313e-10 -2213.2185 -2213.2185 -3391.4697 3391.4697
|
|
2620 4.6990181e-09 -2213.2185 -2213.2185 -3391.47 3391.47
|
|
2630 2.2943353e-08 -2213.2185 -2213.2185 -3391.4717 3391.4717
|
|
2640 1.2329674e-07 -2213.2186 -2213.2186 -3391.4807 3391.4807
|
|
2650 4.8440832e-07 -2213.2188 -2213.2188 -3391.5134 3391.5134
|
|
2660 2.291499e-06 -2213.2199 -2213.2199 -3391.674 3391.674
|
|
2670 8.0962066e-06 -2213.2234 -2213.2234 -3392.1675 3392.1675
|
|
2680 2.8821882e-05 -2213.2358 -2213.2358 -3393.3958 3393.3958
|
|
2690 6.1741045e-05 -2213.2599 -2213.2599 -3392.2466 3392.2466
|
|
2700 0.00012228753 -2213.3156 -2213.3156 -3384.7012 3384.7012
|
|
2710 2.4826137e-06 -2213.3358 -2213.3358 -3383.1849 3383.1849
|
|
2720 8.1166879e-07 -2213.3368 -2213.3368 -3383.6126 3383.6126
|
|
2730 5.1676527e-08 -2213.3368 -2213.3368 -3383.2406 3383.2406
|
|
2740 1.9675341e-07 -2213.337 -2213.337 -3383.5085 3383.5085
|
|
2750 3.9528118e-07 -2213.3372 -2213.3372 -3383.2476 3383.2476
|
|
2760 9.6863037e-08 -2213.3373 -2213.3373 -3383.4148 3383.4148
|
|
2770 1.2787633e-08 -2213.3374 -2213.3374 -3383.4065 3383.4065
|
|
2780 4.255753e-08 -2213.3374 -2213.3374 -3383.4298 3383.4298
|
|
2790 3.9710187e-09 -2213.3374 -2213.3374 -3383.4071 3383.4071
|
|
2792 7.5235864e-09 -2213.3374 -2213.3374 -3383.399 3383.399
|
|
Loop time of 0.187818 on 1 procs for 192 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.21848611 -2213.33738042 -2213.3373814
|
|
Force two-norm initial, final = 0.704414 0.00369624
|
|
Force max component initial, final = 0.106027 0.00031366
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 192 192
|
|
|
|
Pair time (%) = 0.171157 (91.1292)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00154519 (0.822706)
|
|
Outpt time (%) = 0.00127816 (0.680532)
|
|
Other time (%) = 0.0138376 (7.36754)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2792 0 -2213.3374 -2213.3374 -3383.399 3383.399
|
|
2800 6.6076545e-15 -2213.3374 -2213.3374 -3383.399 3383.399
|
|
2810 8.3397064e-14 -2213.3374 -2213.3374 -3383.399 3383.399
|
|
2820 4.6328533e-13 -2213.3374 -2213.3374 -3383.399 3383.399
|
|
2830 2.3933079e-12 -2213.3374 -2213.3374 -3383.399 3383.399
|
|
2840 1.0114822e-11 -2213.3374 -2213.3374 -3383.399 3383.399
|
|
2850 4.5798886e-11 -2213.3374 -2213.3374 -3383.399 3383.399
|
|
2860 1.7768167e-10 -2213.3374 -2213.3374 -3383.3989 3383.3989
|
|
2870 7.021824e-10 -2213.3374 -2213.3374 -3383.3987 3383.3987
|
|
2880 2.2862284e-09 -2213.3374 -2213.3374 -3383.3979 3383.3979
|
|
2890 6.7949227e-09 -2213.3374 -2213.3374 -3383.3941 3383.3941
|
|
2900 4.7472014e-12 -2213.3374 -2213.3374 -3383.3922 3383.3922
|
|
2910 1.1826612e-10 -2213.3374 -2213.3374 -3383.3929 3383.3929
|
|
2920 3.1472474e-10 -2213.3374 -2213.3374 -3383.3873 3383.3873
|
|
2930 5.9187274e-11 -2213.3374 -2213.3374 -3383.3955 3383.3955
|
|
2940 2.7311099e-13 -2213.3374 -2213.3374 -3383.395 3383.395
|
|
2941 3.9391473e-13 -2213.3374 -2213.3374 -3383.395 3383.395
|
|
Loop time of 0.144749 on 1 procs for 149 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373814 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00369624 4.78355e-05
|
|
Force max component initial, final = 0.00031366 3.90336e-06
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 149 149
|
|
|
|
Pair time (%) = 0.132182 (91.3184)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00119662 (0.826689)
|
|
Outpt time (%) = 0.00100851 (0.696731)
|
|
Other time (%) = 0.0103614 (7.15821)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 13801.209 -13801.209
|
|
Loop time of 0.123106 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2325.2127 -2029.4158 -2029.4158 13801.209 -13801.209
|
|
2670 2325.2127 -2213.2674 -2213.2674 12581.173 -12581.173
|
|
Loop time of 0.0421751 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.41575469 -2213.2488983 -2213.26741921
|
|
Force two-norm initial, final = 68.7534 0.613231
|
|
Force max component initial, final = 7.07645 0.0841613
|
|
Final line search alpha, max atom move = 0.0726548 0.00611472
|
|
Iterations, force evaluations = 20 35
|
|
|
|
Pair time (%) = 0.291525 (691.227)
|
|
Neigh time (%) = 0.00333023 (7.89621)
|
|
Comm time (%) = 0.00199842 (4.7384)
|
|
Outpt time (%) = 0.00134039 (3.17816)
|
|
Other time (%) = -0.256019 (-607.04)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
|
|
2660 4.2857304e-10 -2213.2185 -2213.2185 -3391.4697 3391.4697
|
|
2670 4.6990044e-09 -2213.2185 -2213.2185 -3391.47 3391.47
|
|
2680 2.2942865e-08 -2213.2185 -2213.2185 -3391.4717 3391.4717
|
|
2690 1.2328464e-07 -2213.2186 -2213.2186 -3391.4807 3391.4807
|
|
2700 4.8416531e-07 -2213.2188 -2213.2188 -3391.5134 3391.5134
|
|
2710 2.2868411e-06 -2213.2199 -2213.2199 -3391.6739 3391.6739
|
|
2720 8.0104623e-06 -2213.2234 -2213.2234 -3392.1658 3392.1658
|
|
2730 2.7362839e-05 -2213.2356 -2213.2356 -3393.3883 3393.3883
|
|
2740 6.287476e-05 -2213.2593 -2213.2593 -3392.2855 3392.2855
|
|
2750 0.00013050831 -2213.3165 -2213.3165 -3384.5272 3384.5272
|
|
2760 3.2489048e-06 -2213.3355 -2213.3355 -3382.6972 3382.6972
|
|
2770 1.1170246e-06 -2213.3366 -2213.3366 -3383.7739 3383.7739
|
|
2780 6.0268749e-08 -2213.3367 -2213.3367 -3383.2666 3383.2666
|
|
2790 2.5905493e-07 -2213.3368 -2213.3368 -3383.5637 3383.5637
|
|
2800 6.5736836e-07 -2213.3372 -2213.3372 -3383.4019 3383.4019
|
|
2810 1.5935503e-07 -2213.3373 -2213.3373 -3383.5421 3383.5421
|
|
2820 1.6882122e-08 -2213.3374 -2213.3374 -3383.3716 3383.3716
|
|
2825 3.4641151e-08 -2213.3374 -2213.3374 -3383.383 3383.383
|
|
Loop time of 0.169769 on 1 procs for 175 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.21848611 -2213.33736129 -2213.33736551
|
|
Force two-norm initial, final = 0.704414 0.00713556
|
|
Force max component initial, final = 0.106027 0.000681092
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.156029 (91.9065)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00142956 (0.84206)
|
|
Outpt time (%) = 0.00116014 (0.683366)
|
|
Other time (%) = 0.0111506 (6.5681)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2825 0 -2213.3374 -2213.3374 -3383.383 3383.383
|
|
2826 3.5660113e-16 -2213.3374 -2213.3374 -3383.383 3383.383
|
|
Loop time of 0.00209379 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736551 -2213.33736551 -2213.33736551
|
|
Force two-norm initial, final = 0.00713556 0.00713556
|
|
Force max component initial, final = 0.000681092 0.000681092
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186181 (88.9205)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.38283e-05 (0.660442)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000218153 (10.419)
|
|
|
|
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 = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
|
|
Memory usage per processor = 4.28247 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 2377.7616 -2037.2229 -2037.2229 13761.07 -13761.07
|
|
2580 2281.2512 -2032.055 -2032.055 14922.039 -14922.039
|
|
2590 2279.0532 -2032.9481 -2032.9481 13609.845 -13609.845
|
|
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
|
|
Loop time of 0.122778 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.0610392 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2028.76028029 -2213.29229062 -2213.31286621
|
|
Force two-norm initial, final = 69.4409 0.558296
|
|
Force max component initial, final = 5.78926 0.0508422
|
|
Final line search alpha, max atom move = 0.0827779 0.00420861
|
|
Iterations, force evaluations = 23 56
|
|
|
|
Pair time (%) = 0.179371 (293.862)
|
|
Neigh time (%) = 0.00331712 (5.4344)
|
|
Comm time (%) = 0.000988007 (1.61864)
|
|
Outpt time (%) = 0.00032711 (0.535902)
|
|
Other time (%) = -0.122964 (-201.451)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 0 -2213.3 -2213.3 -3387.6237 3387.6237
|
|
2610 2.4508625e-10 -2213.3 -2213.3 -3387.6237 3387.6237
|
|
2620 2.6872e-09 -2213.3 -2213.3 -3387.6238 3387.6238
|
|
2630 1.3120345e-08 -2213.3 -2213.3 -3387.6239 3387.6239
|
|
2640 7.0503834e-08 -2213.3 -2213.3 -3387.6246 3387.6246
|
|
2650 2.7693889e-07 -2213.3002 -2213.3002 -3387.6269 3387.6269
|
|
2660 1.3084908e-06 -2213.3008 -2213.3008 -3387.6365 3387.6365
|
|
2670 4.6032699e-06 -2213.3028 -2213.3028 -3387.637 3387.637
|
|
2680 1.5866951e-05 -2213.3095 -2213.3095 -3387.1443 3387.1443
|
|
2690 3.2229477e-05 -2213.3216 -2213.3216 -3385.2567 3385.2567
|
|
2700 2.428763e-05 -2213.3322 -2213.3322 -3383.4871 3383.4871
|
|
2710 9.3349402e-07 -2213.3354 -2213.3354 -3383.5837 3383.5837
|
|
2720 4.6874582e-07 -2213.3366 -2213.3366 -3383.1263 3383.1263
|
|
2730 7.8330935e-08 -2213.3367 -2213.3367 -3383.2967 3383.2967
|
|
2740 6.6027574e-07 -2213.3371 -2213.3371 -3383.1516 3383.1516
|
|
2750 9.842225e-10 -2213.3374 -2213.3374 -3383.2976 3383.2976
|
|
2754 7.2959846e-09 -2213.3374 -2213.3374 -3383.3534 3383.3534
|
|
Loop time of 0.151464 on 1 procs for 154 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2999915 -2213.33736809 -2213.3373689
|
|
Force two-norm initial, final = 0.53269 0.00745074
|
|
Force max component initial, final = 0.0661065 0.000838494
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 154 154
|
|
|
|
Pair time (%) = 0.137602 (90.8482)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00122356 (0.807825)
|
|
Outpt time (%) = 0.0010128 (0.668675)
|
|
Other time (%) = 0.0116253 (7.67528)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2754 0 -2213.3374 -2213.3374 -3383.3534 3383.3534
|
|
2755 3.8879869e-16 -2213.3374 -2213.3374 -3383.3534 3383.3534
|
|
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 =
|
|
-2213.3373689 -2213.3373689 -2213.3373689
|
|
Force two-norm initial, final = 0.00745074 0.00745074
|
|
Force max component initial, final = 0.000838494 0.000838494
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (90.2205)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.785129)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000185728 (8.99434)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 2402.5913 -2029.3501 -2029.3501 14823.775 -14823.775
|
|
2630 2399.5313 -2029.7853 -2029.7853 13673.663 -13673.663
|
|
2640 2359.9121 -2027.7585 -2027.7585 13303.975 -13303.975
|
|
2650 2352.5671 -2027.7624 -2027.7624 14093.988 -14093.988
|
|
Loop time of 0.123086 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2352.5671 -2027.7624 -2027.7624 14093.988 -14093.988
|
|
2671 2352.5671 -2213.2666 -2213.2666 12765.573 -12765.573
|
|
Loop time of 0.0459139 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.76240735 -2213.25376541 -2213.26663661
|
|
Force two-norm initial, final = 69.0807 0.382703
|
|
Force max component initial, final = 7.11891 0.0337521
|
|
Final line search alpha, max atom move = 0.0577793 0.00195017
|
|
Iterations, force evaluations = 21 39
|
|
|
|
Pair time (%) = 0.164838 (359.015)
|
|
Neigh time (%) = 0.00331068 (7.21062)
|
|
Comm time (%) = 0.00084877 (1.84861)
|
|
Outpt time (%) = 0.00033021 (0.719193)
|
|
Other time (%) = -0.123414 (-268.794)
|
|
|
|
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: 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.3 -2213.3 -3387.6237 3387.6237
|
|
2660 2.450862e-10 -2213.3 -2213.3 -3387.6237 3387.6237
|
|
2670 2.6871922e-09 -2213.3 -2213.3 -3387.6238 3387.6238
|
|
2680 1.3120067e-08 -2213.3 -2213.3 -3387.6239 3387.6239
|
|
2690 7.0496923e-08 -2213.3 -2213.3 -3387.6246 3387.6246
|
|
2700 2.7679926e-07 -2213.3002 -2213.3002 -3387.6269 3387.6269
|
|
2710 1.3057438e-06 -2213.3008 -2213.3008 -3387.6365 3387.6365
|
|
2720 4.5475339e-06 -2213.3028 -2213.3028 -3387.6371 3387.6371
|
|
2730 1.4607166e-05 -2213.3093 -2213.3093 -3387.1653 3387.1653
|
|
2740 2.7921911e-05 -2213.3206 -2213.3206 -3385.382 3385.382
|
|
2750 2.6972794e-05 -2213.3324 -2213.3324 -3383.483 3383.483
|
|
2760 8.336847e-07 -2213.3363 -2213.3363 -3383.213 3383.213
|
|
2770 2.5577174e-07 -2213.3367 -2213.3367 -3383.1938 3383.1938
|
|
2780 8.5649536e-07 -2213.3372 -2213.3372 -3383.1789 3383.1789
|
|
2790 1.4850095e-08 -2213.3374 -2213.3374 -3383.3921 3383.3921
|
|
2800 3.9212672e-09 -2213.3374 -2213.3374 -3383.3707 3383.3707
|
|
2810 1.54076e-08 -2213.3374 -2213.3374 -3383.3708 3383.3708
|
|
2813 1.2746338e-08 -2213.3374 -2213.3374 -3383.3895 3383.3895
|
|
Loop time of 0.158753 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2999915 -2213.33738491 -2213.33738525
|
|
Force two-norm initial, final = 0.53269 0.00356462
|
|
Force max component initial, final = 0.0661065 0.000444652
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.145135 (91.4222)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00130677 (0.823148)
|
|
Outpt time (%) = 0.0010829 (0.682127)
|
|
Other time (%) = 0.0112278 (7.07253)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2813 0 -2213.3374 -2213.3374 -3383.3895 3383.3895
|
|
2814 8.8992284e-17 -2213.3374 -2213.3374 -3383.3895 3383.3895
|
|
Loop time of 0.00206304 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738525 -2213.33738525 -2213.33738525
|
|
Force two-norm initial, final = 0.00356462 0.00356462
|
|
Force max component initial, final = 0.000444652 0.000444652
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (90.3039)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.54972e-05 (0.751185)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000184536 (8.94487)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 2368.7608 -2027.2814 -2027.2814 13393.141 -13393.141
|
|
2700 2361.9297 -2027.0919 -2027.0919 14191.093 -14191.093
|
|
Loop time of 0.122911 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2361.9297 -2027.0919 -2027.0919 14191.093 -14191.093
|
|
2722 2361.9297 -2213.3094 -2213.3094 12834.701 -12834.701
|
|
Loop time of 0.0502508 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2027.09190445 -2213.29540428 -2213.30940628
|
|
Force two-norm initial, final = 69.2002 0.328711
|
|
Force max component initial, final = 7.13475 0.0555882
|
|
Final line search alpha, max atom move = 0.0525833 0.00292301
|
|
Iterations, force evaluations = 22 44
|
|
|
|
Pair time (%) = 0.168921 (336.157)
|
|
Neigh time (%) = 0.0033226 (6.61204)
|
|
Comm time (%) = 0.000902176 (1.79535)
|
|
Outpt time (%) = 0.000335932 (0.668511)
|
|
Other time (%) = -0.123231 (-245.233)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3 -2213.3 -3387.6237 3387.6237
|
|
2710 2.4508618e-10 -2213.3 -2213.3 -3387.6237 3387.6237
|
|
2720 2.6871884e-09 -2213.3 -2213.3 -3387.6238 3387.6238
|
|
2730 1.3119933e-08 -2213.3 -2213.3 -3387.6239 3387.6239
|
|
2740 7.0493634e-08 -2213.3 -2213.3 -3387.6246 3387.6246
|
|
2750 2.7673431e-07 -2213.3002 -2213.3002 -3387.6269 3387.6269
|
|
2760 1.3045944e-06 -2213.3008 -2213.3008 -3387.6365 3387.6365
|
|
2770 4.5331206e-06 -2213.3028 -2213.3028 -3387.6371 3387.6371
|
|
2780 1.4732586e-05 -2213.3093 -2213.3093 -3387.1651 3387.1651
|
|
2790 3.0020108e-05 -2213.3209 -2213.3209 -3385.3487 3385.3487
|
|
2800 2.7928761e-05 -2213.3324 -2213.3324 -3383.3436 3383.3436
|
|
2810 1.1127274e-06 -2213.3356 -2213.3356 -3382.5663 3382.5663
|
|
2820 4.2577838e-07 -2213.3367 -2213.3367 -3383.2529 3383.2529
|
|
2830 9.224527e-07 -2213.3371 -2213.3371 -3383.1158 3383.1158
|
|
2840 3.4413771e-08 -2213.3373 -2213.3373 -3383.4382 3383.4382
|
|
2850 5.8546564e-08 -2213.3373 -2213.3373 -3383.5544 3383.5544
|
|
2858 2.4707715e-08 -2213.3374 -2213.3374 -3383.3931 3383.3931
|
|
Loop time of 0.154409 on 1 procs for 158 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.2999915 -2213.33736319 -2213.33736669
|
|
Force two-norm initial, final = 0.53269 0.00962101
|
|
Force max component initial, final = 0.0661065 0.00101179
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 158 158
|
|
|
|
Pair time (%) = 0.140628 (91.0753)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00126624 (0.820057)
|
|
Outpt time (%) = 0.00102878 (0.666267)
|
|
Other time (%) = 0.0114856 (7.43841)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2858 0 -2213.3374 -2213.3374 -3383.3931 3383.3931
|
|
2859 6.4828751e-16 -2213.3374 -2213.3374 -3383.3931 3383.3931
|
|
Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736669 -2213.33736669 -2213.33736669
|
|
Force two-norm initial, final = 0.00962101 0.00962101
|
|
Force max component initial, final = 0.00101179 0.00101179
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186205 (89.7804)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.862168)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000194073 (9.3574)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
|
|
Memory usage per processor = 4.28247 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 0.122087 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 0.0582159 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2036.7013549 -2213.27613086 -2213.28389711
|
|
Force two-norm initial, final = 68.2911 0.392783
|
|
Force max component initial, final = 5.37245 0.0302606
|
|
Final line search alpha, max atom move = 0.0625 0.00189129
|
|
Iterations, force evaluations = 22 52
|
|
|
|
Pair time (%) = 0.176676 (303.484)
|
|
Neigh time (%) = 0.00264287 (4.53978)
|
|
Comm time (%) = 0.000919104 (1.57879)
|
|
Outpt time (%) = 0.00032711 (0.561892)
|
|
Other time (%) = -0.122349 (-210.164)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 0 -2213.3129 -2213.3129 -3385.0412 3385.0412
|
|
2660 2.6921442e-10 -2213.3129 -2213.3129 -3385.0413 3385.0413
|
|
2670 2.9517355e-09 -2213.3129 -2213.3129 -3385.0415 3385.0415
|
|
2680 1.4411644e-08 -2213.3129 -2213.3129 -3385.0423 3385.0423
|
|
2690 7.7434145e-08 -2213.3129 -2213.3129 -3385.0469 3385.0469
|
|
2700 3.0402686e-07 -2213.3131 -2213.3131 -3385.0636 3385.0636
|
|
2710 1.4331988e-06 -2213.3137 -2213.3137 -3385.1447 3385.1447
|
|
2720 4.9830722e-06 -2213.3159 -2213.3159 -3385.3787 3385.3787
|
|
2730 1.4974375e-05 -2213.3223 -2213.3223 -3385.6387 3385.6387
|
|
2740 1.2120767e-05 -2213.3271 -2213.3271 -3383.5431 3383.5431
|
|
2750 1.4344392e-05 -2213.3334 -2213.3334 -3383.9224 3383.9224
|
|
2760 1.3277471e-06 -2213.3368 -2213.3368 -3382.8777 3382.8777
|
|
2770 1.8421312e-07 -2213.3372 -2213.3372 -3383.3134 3383.3134
|
|
2780 1.7020549e-07 -2213.3373 -2213.3373 -3383.3851 3383.3851
|
|
2790 5.6792213e-08 -2213.3374 -2213.3374 -3383.3588 3383.3588
|
|
2800 5.1410246e-09 -2213.3374 -2213.3374 -3383.3712 3383.3712
|
|
2810 1.0900238e-08 -2213.3374 -2213.3374 -3383.3981 3383.3981
|
|
2820 3.2849064e-09 -2213.3374 -2213.3374 -3383.3961 3383.3961
|
|
2823 1.1154206e-08 -2213.3374 -2213.3374 -3383.3924 3383.3924
|
|
Loop time of 0.16767 on 1 procs for 173 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31286621 -2213.33738695 -2213.33738715
|
|
Force two-norm initial, final = 0.558296 0.00377477
|
|
Force max component initial, final = 0.0508422 0.000272973
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 173 173
|
|
|
|
Pair time (%) = 0.153956 (91.8209)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00138617 (0.826722)
|
|
Outpt time (%) = 0.00113869 (0.679124)
|
|
Other time (%) = 0.011189 (6.67322)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2823 0 -2213.3374 -2213.3374 -3383.3924 3383.3924
|
|
2824 9.9794613e-17 -2213.3374 -2213.3374 -3383.3924 3383.3924
|
|
Loop time of 0.00207281 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738715 -2213.33738715 -2213.33738715
|
|
Force two-norm initial, final = 0.00377477 0.00377477
|
|
Force max component initial, final = 0.000272973 0.000272973
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186205 (89.8321)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.862664)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000192881 (9.30527)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 15061.924 -15061.924
|
|
2680 2424.0663 -2028.5507 -2028.5507 13962.665 -13962.665
|
|
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 0.122971 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 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 0.0405929 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.49593582 -2213.24167135 -2213.25858867
|
|
Force two-norm initial, final = 69.4664 1.0491
|
|
Force max component initial, final = 7.17047 0.121913
|
|
Final line search alpha, max atom move = 0.0288044 0.00351164
|
|
Iterations, force evaluations = 20 33
|
|
|
|
Pair time (%) = 0.159514 (392.961)
|
|
Neigh time (%) = 0.00332665 (8.19516)
|
|
Comm time (%) = 0.000818491 (2.01634)
|
|
Outpt time (%) = 0.000326872 (0.805244)
|
|
Other time (%) = -0.123394 (-303.978)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.3129 -2213.3129 -3385.0412 3385.0412
|
|
2710 2.6921466e-10 -2213.3129 -2213.3129 -3385.0413 3385.0413
|
|
2720 2.9517724e-09 -2213.3129 -2213.3129 -3385.0415 3385.0415
|
|
2730 1.4412964e-08 -2213.3129 -2213.3129 -3385.0423 3385.0423
|
|
2740 7.746684e-08 -2213.3129 -2213.3129 -3385.0469 3385.0469
|
|
2750 3.04684e-07 -2213.3131 -2213.3131 -3385.0636 3385.0636
|
|
2760 1.4458291e-06 -2213.3137 -2213.3137 -3385.145 3385.145
|
|
2770 5.2186649e-06 -2213.3159 -2213.3159 -3385.382 3385.382
|
|
2780 1.7718047e-05 -2213.3227 -2213.3227 -3385.6051 3385.6051
|
|
2790 1.1396373e-05 -2213.3271 -2213.3271 -3383.4914 3383.4914
|
|
2800 1.1571364e-05 -2213.3329 -2213.3329 -3384.425 3384.425
|
|
2810 1.9864453e-08 -2213.3351 -2213.3351 -3383.9717 3383.9717
|
|
2820 7.38596e-07 -2213.3355 -2213.3355 -3383.4911 3383.4911
|
|
2830 1.6254021e-06 -2213.3364 -2213.3364 -3383.5931 3383.5931
|
|
2840 1.620397e-07 -2213.337 -2213.337 -3383.4223 3383.4223
|
|
2850 8.5883397e-08 -2213.3371 -2213.3371 -3383.4298 3383.4298
|
|
2860 2.7140827e-07 -2213.3373 -2213.3373 -3383.3514 3383.3514
|
|
2870 3.5875956e-08 -2213.3373 -2213.3373 -3383.3832 3383.3832
|
|
2880 4.605725e-08 -2213.3374 -2213.3374 -3383.3687 3383.3687
|
|
2890 5.7882583e-09 -2213.3374 -2213.3374 -3383.3862 3383.3862
|
|
2895 1.5135126e-08 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
Loop time of 0.18947 on 1 procs for 195 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31286621 -2213.33736694 -2213.33736856
|
|
Force two-norm initial, final = 0.558296 0.00510011
|
|
Force max component initial, final = 0.0508422 0.000401491
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 195 195
|
|
|
|
Pair time (%) = 0.173151 (91.387)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00154996 (0.81805)
|
|
Outpt time (%) = 0.00126624 (0.668307)
|
|
Other time (%) = 0.0135028 (7.12663)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2895 0 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
2896 1.8217388e-16 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
Loop time of 0.00206208 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736856 -2213.33736856 -2213.33736856
|
|
Force two-norm initial, final = 0.00510011 0.00510011
|
|
Force max component initial, final = 0.000401491 0.000401491
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (90.3457)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.786218)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000182867 (8.86808)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 0.123255 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 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 0.0421522 on 1 procs for 20 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.91801906 -2213.27110679 -2213.28989121
|
|
Force two-norm initial, final = 69.3992 0.423421
|
|
Force max component initial, final = 7.16136 0.0519817
|
|
Final line search alpha, max atom move = 0.0625 0.00324886
|
|
Iterations, force evaluations = 20 34
|
|
|
|
Pair time (%) = 0.161269 (382.587)
|
|
Neigh time (%) = 0.00336576 (7.98477)
|
|
Comm time (%) = 0.000820398 (1.94628)
|
|
Outpt time (%) = 0.00034833 (0.826362)
|
|
Other time (%) = -0.123651 (-293.344)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.3129 -2213.3129 -3385.0412 3385.0412
|
|
2760 2.6921436e-10 -2213.3129 -2213.3129 -3385.0413 3385.0413
|
|
2770 2.951725e-09 -2213.3129 -2213.3129 -3385.0415 3385.0415
|
|
2780 1.441127e-08 -2213.3129 -2213.3129 -3385.0423 3385.0423
|
|
2790 7.7424878e-08 -2213.3129 -2213.3129 -3385.0469 3385.0469
|
|
2800 3.0384178e-07 -2213.3131 -2213.3131 -3385.0636 3385.0636
|
|
2810 1.4297431e-06 -2213.3137 -2213.3137 -3385.1446 3385.1446
|
|
2820 4.9262061e-06 -2213.3159 -2213.3159 -3385.3778 3385.3778
|
|
2830 1.4514861e-05 -2213.3223 -2213.3223 -3385.6442 3385.6442
|
|
2840 1.2479502e-05 -2213.3271 -2213.3271 -3383.5626 3383.5626
|
|
2850 1.6539858e-05 -2213.3338 -2213.3338 -3383.6101 3383.6101
|
|
2860 2.7284508e-06 -2213.3364 -2213.3364 -3382.899 3382.899
|
|
2870 5.75769e-07 -2213.3367 -2213.3367 -3383.9535 3383.9535
|
|
2880 3.3516094e-07 -2213.3369 -2213.3369 -3383.1531 3383.1531
|
|
2890 5.9145927e-07 -2213.3373 -2213.3373 -3383.5872 3383.5872
|
|
2900 5.4618985e-08 -2213.3373 -2213.3373 -3383.4004 3383.4004
|
|
2910 1.4590088e-07 -2213.3373 -2213.3373 -3383.4377 3383.4377
|
|
2916 4.3244003e-08 -2213.3374 -2213.3374 -3383.4287 3383.4287
|
|
Loop time of 0.165021 on 1 procs for 166 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31286621 -2213.3373528 -2213.33735471
|
|
Force two-norm initial, final = 0.558296 0.00948006
|
|
Force max component initial, final = 0.0508422 0.000757981
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 166 166
|
|
|
|
Pair time (%) = 0.148152 (89.7776)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00133395 (0.808353)
|
|
Outpt time (%) = 0.0011034 (0.668643)
|
|
Other time (%) = 0.0144317 (8.74538)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2916 0 -2213.3374 -2213.3374 -3383.4287 3383.4287
|
|
2917 6.2943201e-16 -2213.3374 -2213.3374 -3383.4287 3383.4287
|
|
Loop time of 0.00213599 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735471 -2213.33735471 -2213.33735471
|
|
Force two-norm initial, final = 0.00948006 0.00948006
|
|
Force max component initial, final = 0.000757981 0.000757981
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00187492 (87.7777)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.792499)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000244141 (11.4298)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
|
|
Memory usage per processor = 4.28247 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 0.122636 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 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 12574.211 -12574.211
|
|
Loop time of 0.056669 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2034.75746 -2213.29750249 -2213.31461814
|
|
Force two-norm initial, final = 70.7891 0.542903
|
|
Force max component initial, final = 7.1913 0.0689803
|
|
Final line search alpha, max atom move = 0.119148 0.00821886
|
|
Iterations, force evaluations = 23 51
|
|
|
|
Pair time (%) = 0.174868 (308.578)
|
|
Neigh time (%) = 0.00336933 (5.94563)
|
|
Comm time (%) = 0.000953674 (1.68289)
|
|
Outpt time (%) = 0.000339985 (0.599949)
|
|
Other time (%) = -0.122862 (-216.806)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 0 -2213.2839 -2213.2839 -3387.3383 3387.3383
|
|
2710 1.3325249e-10 -2213.2839 -2213.2839 -3387.3383 3387.3383
|
|
2720 1.4610149e-09 -2213.2839 -2213.2839 -3387.3385 3387.3385
|
|
2730 7.1334043e-09 -2213.2839 -2213.2839 -3387.3391 3387.3391
|
|
2740 3.8329192e-08 -2213.2839 -2213.2839 -3387.3423 3387.3423
|
|
2750 1.505464e-07 -2213.284 -2213.284 -3387.3539 3387.3539
|
|
2760 7.1060314e-07 -2213.2843 -2213.2843 -3387.4107 3387.4107
|
|
2770 2.5172723e-06 -2213.2854 -2213.2854 -3387.5809 3387.5809
|
|
2780 9.5984977e-06 -2213.2892 -2213.2892 -3387.9362 3387.9362
|
|
2790 2.3220565e-05 -2213.2991 -2213.2991 -3387.1995 3387.1995
|
|
2800 5.1115166e-05 -2213.3248 -2213.3248 -3384.5825 3384.5825
|
|
2810 2.0416916e-06 -2213.336 -2213.336 -3382.9771 3382.9771
|
|
2820 8.8717811e-08 -2213.3372 -2213.3372 -3383.504 3383.504
|
|
2830 2.3518941e-07 -2213.3373 -2213.3373 -3383.4841 3383.4841
|
|
2840 5.9144891e-09 -2213.3374 -2213.3374 -3383.3942 3383.3942
|
|
2850 2.3909874e-08 -2213.3374 -2213.3374 -3383.3758 3383.3758
|
|
2860 9.6116391e-11 -2213.3374 -2213.3374 -3383.3908 3383.3908
|
|
2863 3.6817242e-10 -2213.3374 -2213.3374 -3383.39 3383.39
|
|
Loop time of 0.161435 on 1 procs for 163 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28389711 -2213.33738159 -2213.33738165
|
|
Force two-norm initial, final = 0.392783 0.00379852
|
|
Force max component initial, final = 0.0302606 0.000370976
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 163 163
|
|
|
|
Pair time (%) = 0.145753 (90.2857)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00129962 (0.805043)
|
|
Outpt time (%) = 0.0010891 (0.674635)
|
|
Other time (%) = 0.0132935 (8.23459)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2863 0 -2213.3374 -2213.3374 -3383.39 3383.39
|
|
2870 5.094146e-15 -2213.3374 -2213.3374 -3383.39 3383.39
|
|
2880 7.0346348e-14 -2213.3374 -2213.3374 -3383.39 3383.39
|
|
2890 4.2080634e-13 -2213.3374 -2213.3374 -3383.39 3383.39
|
|
2900 2.1265908e-12 -2213.3374 -2213.3374 -3383.39 3383.39
|
|
2910 9.3535551e-12 -2213.3374 -2213.3374 -3383.39 3383.39
|
|
2920 4.1269873e-11 -2213.3374 -2213.3374 -3383.3899 3383.3899
|
|
2930 1.684536e-10 -2213.3374 -2213.3374 -3383.3897 3383.3897
|
|
2940 6.8047968e-10 -2213.3374 -2213.3374 -3383.3891 3383.3891
|
|
2950 2.3351542e-09 -2213.3374 -2213.3374 -3383.3911 3383.3911
|
|
2960 6.3766831e-09 -2213.3374 -2213.3374 -3383.3956 3383.3956
|
|
2970 1.9401432e-12 -2213.3374 -2213.3374 -3383.3935 3383.3935
|
|
2980 8.3292176e-11 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
2990 3.2349981e-10 -2213.3374 -2213.3374 -3383.388 3383.388
|
|
3000 9.6352275e-12 -2213.3374 -2213.3374 -3383.3943 3383.3943
|
|
Loop time of 0.137422 on 1 procs for 137 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738165 -2213.3373891 -2213.3373891
|
|
Force two-norm initial, final = 0.00379852 0.000221424
|
|
Force max component initial, final = 0.000370976 2.06733e-05
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 137 137
|
|
|
|
Pair time (%) = 0.122316 (89.0074)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0011189 (0.814207)
|
|
Outpt time (%) = 0.000885487 (0.644357)
|
|
Other time (%) = 0.0131018 (9.53401)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 2391.8172 -2026.0104 -2026.0104 13623.812 -13623.812
|
|
2750 2385.6821 -2025.3264 -2025.3264 14436.22 -14436.22
|
|
Loop time of 0.123653 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2385.6821 -2025.3264 -2025.3264 14436.22 -14436.22
|
|
2771 2385.6821 -2213.2503 -2213.2503 13001.344 -13001.344
|
|
Loop time of 0.0416269 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.32643425 -2213.2347597 -2213.2502563
|
|
Force two-norm initial, final = 69.5062 0.860363
|
|
Force max component initial, final = 7.1754 0.121147
|
|
Final line search alpha, max atom move = 0.0583035 0.00706328
|
|
Iterations, force evaluations = 21 34
|
|
|
|
Pair time (%) = 0.28158 (676.438)
|
|
Neigh time (%) = 0.00335217 (8.05288)
|
|
Comm time (%) = 0.00194216 (4.66563)
|
|
Outpt time (%) = 0.00122166 (2.93478)
|
|
Other time (%) = -0.246469 (-592.091)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.2839 -2213.2839 -3387.3383 3387.3383
|
|
2760 1.3325247e-10 -2213.2839 -2213.2839 -3387.3383 3387.3383
|
|
2770 1.4610107e-09 -2213.2839 -2213.2839 -3387.3385 3387.3385
|
|
2780 7.1332554e-09 -2213.2839 -2213.2839 -3387.3391 3387.3391
|
|
2790 3.83255e-08 -2213.2839 -2213.2839 -3387.3423 3387.3423
|
|
2800 1.5047212e-07 -2213.284 -2213.284 -3387.3539 3387.3539
|
|
2810 7.0916983e-07 -2213.2843 -2213.2843 -3387.4106 3387.4106
|
|
2820 2.4898104e-06 -2213.2854 -2213.2854 -3387.5803 3387.5803
|
|
2830 9.14309e-06 -2213.2892 -2213.2892 -3387.9355 3387.9355
|
|
2840 2.6162914e-05 -2213.2992 -2213.2992 -3387.1673 3387.1673
|
|
2850 5.3777532e-05 -2213.3258 -2213.3258 -3384.4431 3384.4431
|
|
2860 1.7157711e-06 -2213.3358 -2213.3358 -3383.7458 3383.7458
|
|
2870 3.0177625e-07 -2213.336 -2213.336 -3383.6473 3383.6473
|
|
2880 9.9842939e-07 -2213.3364 -2213.3364 -3383.5096 3383.5096
|
|
2890 1.2936586e-06 -2213.337 -2213.337 -3383.1198 3383.1198
|
|
2900 3.1466708e-08 -2213.3372 -2213.3372 -3383.3871 3383.3871
|
|
2910 1.5296678e-07 -2213.3373 -2213.3373 -3383.4196 3383.4196
|
|
2919 3.9936457e-08 -2213.3373 -2213.3373 -3383.3914 3383.3914
|
|
Loop time of 0.167042 on 1 procs for 169 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28389711 -2213.33733707 -2213.33734104
|
|
Force two-norm initial, final = 0.392783 0.00993049
|
|
Force max component initial, final = 0.0302606 0.000684834
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.150836 (90.2981)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0013504 (0.808421)
|
|
Outpt time (%) = 0.00109696 (0.656699)
|
|
Other time (%) = 0.0137589 (8.23679)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2919 0 -2213.3373 -2213.3373 -3383.3914 3383.3914
|
|
2920 6.9066472e-16 -2213.3373 -2213.3373 -3383.3914 3383.3914
|
|
Loop time of 0.00224519 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734104 -2213.33734104 -2213.33734104
|
|
Force two-norm initial, final = 0.00993049 0.00993049
|
|
Force max component initial, final = 0.000684834 0.000684834
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00199986 (89.073)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.5974e-05 (0.711479)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000229359 (10.2156)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 15056.552 -15056.552
|
|
2780 2424.7642 -2028.565 -2028.565 13968.356 -13968.356
|
|
2790 2390.9149 -2026.0725 -2026.0725 13615.455 -13615.455
|
|
2800 2385.0748 -2025.403 -2025.403 14430.704 -14430.704
|
|
Loop time of 0.12296 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2385.0748 -2025.403 -2025.403 14430.704 -14430.704
|
|
2821 2385.0748 -2213.3077 -2213.3077 12994.16 -12994.16
|
|
Loop time of 0.04496 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.40295163 -2213.29596865 -2213.30766026
|
|
Force two-norm initial, final = 69.4958 0.329967
|
|
Force max component initial, final = 7.17393 0.0636933
|
|
Final line search alpha, max atom move = 0.0625 0.00398083
|
|
Iterations, force evaluations = 21 38
|
|
|
|
Pair time (%) = 0.163924 (364.6)
|
|
Neigh time (%) = 0.00333285 (7.41293)
|
|
Comm time (%) = 0.000851631 (1.8942)
|
|
Outpt time (%) = 0.000328064 (0.729679)
|
|
Other time (%) = -0.123477 (-274.637)
|
|
|
|
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: 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.2839 -2213.2839 -3387.3383 3387.3383
|
|
2810 1.332524e-10 -2213.2839 -2213.2839 -3387.3383 3387.3383
|
|
2820 1.4609999e-09 -2213.2839 -2213.2839 -3387.3385 3387.3385
|
|
2830 7.1328684e-09 -2213.2839 -2213.2839 -3387.3391 3387.3391
|
|
2840 3.831591e-08 -2213.2839 -2213.2839 -3387.3423 3387.3423
|
|
2850 1.5027924e-07 -2213.284 -2213.284 -3387.3539 3387.3539
|
|
2860 7.0545152e-07 -2213.2843 -2213.2843 -3387.4105 3387.4105
|
|
2870 2.4196979e-06 -2213.2854 -2213.2854 -3387.5788 3387.5788
|
|
2880 7.9975033e-06 -2213.289 -2213.289 -3387.9334 3387.9334
|
|
2890 2.3330385e-05 -2213.2985 -2213.2985 -3387.2458 3387.2458
|
|
2900 6.4377992e-05 -2213.3258 -2213.3258 -3384.3228 3384.3228
|
|
2910 4.2246825e-07 -2213.337 -2213.337 -3383.5926 3383.5926
|
|
2920 1.0751509e-07 -2213.3371 -2213.3371 -3383.4582 3383.4582
|
|
2930 2.6374397e-08 -2213.3372 -2213.3372 -3383.4523 3383.4523
|
|
2940 9.3818965e-08 -2213.3373 -2213.3373 -3383.4629 3383.4629
|
|
2950 2.1849652e-07 -2213.3374 -2213.3374 -3383.3932 3383.3932
|
|
2955 4.0431654e-08 -2213.3374 -2213.3374 -3383.3807 3383.3807
|
|
Loop time of 0.151089 on 1 procs for 155 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.28389711 -2213.33735795 -2213.3373631
|
|
Force two-norm initial, final = 0.392783 0.0091221
|
|
Force max component initial, final = 0.0302606 0.000658412
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 155 155
|
|
|
|
Pair time (%) = 0.138086 (91.3941)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00123358 (0.816458)
|
|
Outpt time (%) = 0.00101614 (0.672544)
|
|
Other time (%) = 0.0107529 (7.11694)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2955 0 -2213.3374 -2213.3374 -3383.3807 3383.3807
|
|
2956 5.8279501e-16 -2213.3374 -2213.3374 -3383.3807 3383.3807
|
|
Loop time of 0.00209808 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.3373631 -2213.3373631 -2213.3373631
|
|
Force two-norm initial, final = 0.0091221 0.0091221
|
|
Force max component initial, final = 0.000658412 0.000658412
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00188494 (89.8409)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.81198e-05 (0.863636)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000195026 (9.29545)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
|
|
Memory usage per processor = 4.28247 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 14802.35 -14802.35
|
|
2720 2374.7833 -2037.4682 -2037.4682 15908.054 -15908.054
|
|
2730 2327.7048 -2033.8709 -2033.8709 15242.356 -15242.356
|
|
2740 2354.8985 -2035.0375 -2035.0375 15163.14 -15163.14
|
|
2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662
|
|
Loop time of 0.122336 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662
|
|
2773 2377.6082 -2213.3254 -2213.3254 12944.957 -12944.957
|
|
Loop time of 0.0606978 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2035.7543065 -2213.31207618 -2213.32544812
|
|
Force two-norm initial, final = 67.5201 0.452633
|
|
Force max component initial, final = 6.17344 0.0407944
|
|
Final line search alpha, max atom move = 0.0506972 0.00206816
|
|
Iterations, force evaluations = 23 55
|
|
|
|
Pair time (%) = 0.178674 (294.366)
|
|
Neigh time (%) = 0.00332808 (5.48304)
|
|
Comm time (%) = 0.00097084 (1.59947)
|
|
Outpt time (%) = 0.000326157 (0.537345)
|
|
Other time (%) = -0.122601 (-201.986)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 0 -2213.3146 -2213.3146 -3373.9619 3373.9619
|
|
2760 2.5457345e-10 -2213.3146 -2213.3146 -3373.9621 3373.9621
|
|
2770 2.7911283e-09 -2213.3146 -2213.3146 -3373.9642 3373.9642
|
|
2780 1.3625562e-08 -2213.3146 -2213.3146 -3373.9734 3373.9734
|
|
2790 7.3157384e-08 -2213.3147 -2213.3147 -3374.0237 3374.0237
|
|
2800 2.8639641e-07 -2213.3148 -2213.3148 -3374.2065 3374.2065
|
|
2810 1.3316659e-06 -2213.3154 -2213.3154 -3375.118 3375.118
|
|
2820 4.3851095e-06 -2213.3173 -2213.3173 -3378.0715 3378.0715
|
|
2830 1.0199255e-05 -2213.3215 -2213.3215 -3387.3857 3387.3857
|
|
2840 1.1493325e-05 -2213.3255 -2213.3255 -3382.4428 3382.4428
|
|
2850 1.5190911e-05 -2213.3327 -2213.3327 -3385.5174 3385.5174
|
|
2860 2.3293964e-06 -2213.3365 -2213.3365 -3383.775 3383.775
|
|
2870 4.0993163e-07 -2213.3366 -2213.3366 -3383.2094 3383.2094
|
|
2880 4.8325669e-07 -2213.3368 -2213.3368 -3383.6395 3383.6395
|
|
2890 1.4315099e-06 -2213.337 -2213.337 -3383.6006 3383.6006
|
|
2900 2.3698438e-08 -2213.3373 -2213.3373 -3383.4202 3383.4202
|
|
2910 7.3393388e-08 -2213.3373 -2213.3373 -3383.3835 3383.3835
|
|
2919 2.7616004e-08 -2213.3373 -2213.3373 -3383.426 3383.426
|
|
Loop time of 0.163811 on 1 procs for 169 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31461814 -2213.33734636 -2213.33734921
|
|
Force two-norm initial, final = 0.542903 0.00892091
|
|
Force max component initial, final = 0.0689803 0.000613194
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.150197 (91.6892)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00135303 (0.825968)
|
|
Outpt time (%) = 0.00106597 (0.650731)
|
|
Other time (%) = 0.0111949 (6.83406)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2919 0 -2213.3373 -2213.3373 -3383.426 3383.426
|
|
2920 5.5737159e-16 -2213.3373 -2213.3373 -3383.426 3383.426
|
|
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 =
|
|
-2213.33734921 -2213.33734921 -2213.33734921
|
|
Force two-norm initial, final = 0.00892091 0.00892091
|
|
Force max component initial, final = 0.000613194 0.000613194
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00199795 (90.9387)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.35899e-05 (0.618557)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00018549 (8.44276)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2760 2411.585 -2027.6509 -2027.6509 15460.121 -15460.121
|
|
2770 2435.3866 -2028.213 -2028.213 15212.593 -15212.593
|
|
2780 2444.6855 -2027.7167 -2027.7167 14194.412 -14194.412
|
|
2790 2418.0535 -2024.7659 -2024.7659 13896.208 -13896.208
|
|
2800 2417.641 -2023.4358 -2023.4358 14780.421 -14780.421
|
|
Loop time of 0.123038 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2417.641 -2023.4358 -2023.4358 14780.421 -14780.421
|
|
2822 2417.641 -2213.2914 -2213.2914 13221.452 -13221.452
|
|
Loop time of 0.0488021 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2023.4358097 -2213.27603028 -2213.29141735
|
|
Force two-norm initial, final = 69.8743 0.499633
|
|
Force max component initial, final = 7.22279 0.0972565
|
|
Final line search alpha, max atom move = 0.100787 0.00980222
|
|
Iterations, force evaluations = 22 42
|
|
|
|
Pair time (%) = 0.16776 (343.756)
|
|
Neigh time (%) = 0.00332975 (6.82297)
|
|
Comm time (%) = 0.000882864 (1.80907)
|
|
Outpt time (%) = 0.000328064 (0.672233)
|
|
Other time (%) = -0.123499 (-253.06)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.3146 -2213.3146 -3373.9619 3373.9619
|
|
2810 2.5457348e-10 -2213.3146 -2213.3146 -3373.9621 3373.9621
|
|
2820 2.7911335e-09 -2213.3146 -2213.3146 -3373.9642 3373.9642
|
|
2830 1.3625747e-08 -2213.3146 -2213.3146 -3373.9734 3373.9734
|
|
2840 7.3161947e-08 -2213.3147 -2213.3147 -3374.0237 3374.0237
|
|
2850 2.8648702e-07 -2213.3148 -2213.3148 -3374.2065 3374.2065
|
|
2860 1.3333101e-06 -2213.3154 -2213.3154 -3375.1185 3375.1185
|
|
2870 4.4085319e-06 -2213.3173 -2213.3173 -3378.0775 3378.0775
|
|
2880 9.9958485e-06 -2213.3215 -2213.3215 -3387.4081 3387.4081
|
|
2890 1.0578151e-05 -2213.3253 -2213.3253 -3383.0996 3383.0996
|
|
2900 1.7150531e-05 -2213.3327 -2213.3327 -3384.3648 3384.3648
|
|
2910 3.882286e-06 -2213.3366 -2213.3366 -3384.2764 3384.2764
|
|
2920 2.2947145e-07 -2213.3368 -2213.3368 -3383.2148 3383.2148
|
|
2930 3.7641502e-07 -2213.3369 -2213.3369 -3383.3434 3383.3434
|
|
2940 9.3206163e-07 -2213.3371 -2213.3371 -3381.3898 3381.3898
|
|
2950 1.4559407e-08 -2213.3373 -2213.3373 -3383.4448 3383.4448
|
|
2960 4.527208e-08 -2213.3373 -2213.3373 -3383.5475 3383.5475
|
|
2969 1.9522498e-08 -2213.3374 -2213.3374 -3383.3621 3383.3621
|
|
Loop time of 0.167519 on 1 procs for 169 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31461814 -2213.33736186 -2213.33736382
|
|
Force two-norm initial, final = 0.542903 0.00700288
|
|
Force max component initial, final = 0.0689803 0.000549165
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 169 169
|
|
|
|
Pair time (%) = 0.150893 (90.0754)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00137091 (0.818359)
|
|
Outpt time (%) = 0.00108624 (0.648425)
|
|
Other time (%) = 0.0141685 (8.45784)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2969 0 -2213.3374 -2213.3374 -3383.3621 3383.3621
|
|
2970 3.4346295e-16 -2213.3374 -2213.3374 -3383.3621 3383.3621
|
|
Loop time of 0.0022769 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33736382 -2213.33736382 -2213.33736382
|
|
Force two-norm initial, final = 0.00700288 0.00700288
|
|
Force max component initial, final = 0.000549165 0.000549165
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00200486 (88.0524)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.45435e-05 (0.638743)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000257492 (11.3089)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2810 2418.4361 -2027.5757 -2027.5757 15520.461 -15520.461
|
|
2820 2445.7882 -2027.8434 -2027.8434 15337.233 -15337.233
|
|
2830 2458.0819 -2027.0621 -2027.0621 14352.396 -14352.396
|
|
2840 2433.642 -2023.8746 -2023.8746 14055.389 -14055.389
|
|
2850 2432.1165 -2022.2393 -2022.2393 14932.758 -14932.758
|
|
Loop time of 0.123729 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2432.1165 -2022.2393 -2022.2393 14932.758 -14932.758
|
|
2873 2432.1165 -2213.3032 -2213.3032 13319.198 -13319.198
|
|
Loop time of 0.051538 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2022.23931859 -2213.29112615 -2213.30324955
|
|
Force two-norm initial, final = 70.0699 0.664468
|
|
Force max component initial, final = 7.24872 0.0842257
|
|
Final line search alpha, max atom move = 0.125 0.0105282
|
|
Iterations, force evaluations = 23 45
|
|
|
|
Pair time (%) = 0.171072 (331.934)
|
|
Neigh time (%) = 0.00335693 (6.51351)
|
|
Comm time (%) = 0.000909567 (1.76485)
|
|
Outpt time (%) = 0.000344276 (0.668005)
|
|
Other time (%) = -0.124145 (-240.88)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3146 -2213.3146 -3373.9619 3373.9619
|
|
2860 2.545736e-10 -2213.3146 -2213.3146 -3373.9621 3373.9621
|
|
2870 2.791152e-09 -2213.3146 -2213.3146 -3373.9642 3373.9642
|
|
2880 1.3626408e-08 -2213.3146 -2213.3146 -3373.9734 3373.9734
|
|
2890 7.317831e-08 -2213.3147 -2213.3147 -3374.0237 3374.0237
|
|
2900 2.8681482e-07 -2213.3148 -2213.3148 -3374.2066 3374.2066
|
|
2910 1.3395135e-06 -2213.3154 -2213.3154 -3375.1201 3375.1201
|
|
2920 4.5176561e-06 -2213.3173 -2213.3173 -3378.1027 3378.1027
|
|
2930 1.0835165e-05 -2213.3215 -2213.3215 -3387.6062 3387.6062
|
|
2940 1.0311372e-05 -2213.3253 -2213.3253 -3383.3493 3383.3493
|
|
2950 1.5004115e-05 -2213.3322 -2213.3322 -3387.9447 3387.9447
|
|
2960 3.0676021e-06 -2213.3363 -2213.3363 -3383.1637 3383.1637
|
|
2970 4.2926996e-07 -2213.3365 -2213.3365 -3384.0169 3384.0169
|
|
2980 5.1308066e-07 -2213.3367 -2213.3367 -3383.5281 3383.5281
|
|
2990 9.7463133e-08 -2213.3371 -2213.3371 -3381.5168 3381.5168
|
|
3000 2.6485927e-08 -2213.3371 -2213.3371 -3383.8695 3383.8695
|
|
3010 1.4775327e-07 -2213.3372 -2213.3372 -3383.5655 3383.5655
|
|
3020 3.2139889e-07 -2213.3373 -2213.3373 -3383.9184 3383.9184
|
|
3030 2.3112862e-09 -2213.3373 -2213.3373 -3383.2926 3383.2926
|
|
3033 5.202429e-09 -2213.3373 -2213.3373 -3383.3826 3383.3826
|
|
Loop time of 0.183205 on 1 procs for 183 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.31461814 -2213.33734821 -2213.33734869
|
|
Force two-norm initial, final = 0.542903 0.00692739
|
|
Force max component initial, final = 0.0689803 0.000418191
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 183 183
|
|
|
|
Pair time (%) = 0.164705 (89.9018)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00144911 (0.790977)
|
|
Outpt time (%) = 0.00121498 (0.663182)
|
|
Other time (%) = 0.0158362 (8.644)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3033 0 -2213.3373 -2213.3373 -3383.3826 3383.3826
|
|
3034 3.3609732e-16 -2213.3373 -2213.3373 -3383.3826 3383.3826
|
|
Loop time of 0.00223184 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33734869 -2213.33734869 -2213.33734869
|
|
Force two-norm initial, final = 0.00692739 0.00692739
|
|
Force max component initial, final = 0.000418191 0.000418191
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001894 (84.8627)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.758466)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000320911 (14.3788)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662
|
|
2760 2315.2544 -2030.1497 -2030.1497 15783.775 -15783.775
|
|
2770 2438.5087 -2036.7766 -2036.7766 14521.887 -14521.887
|
|
2780 2480.6969 -2038.1183 -2038.1183 14542.69 -14542.69
|
|
2790 2355.5762 -2028.6449 -2028.6449 15642.159 -15642.159
|
|
2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343
|
|
Loop time of 0.125115 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343
|
|
2822 2392.061 -2213.2992 -2213.2992 13029.878 -13029.878
|
|
Loop time of 0.0502989 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2029.99323178 -2213.28962533 -2213.29924988
|
|
Force two-norm initial, final = 70.1373 0.434148
|
|
Force max component initial, final = 6.66158 0.0470123
|
|
Final line search alpha, max atom move = 0.125 0.00587653
|
|
Iterations, force evaluations = 22 44
|
|
|
|
Pair time (%) = 0.171139 (340.243)
|
|
Neigh time (%) = 0.00336337 (6.68676)
|
|
Comm time (%) = 0.00090909 (1.80737)
|
|
Outpt time (%) = 0.000334978 (0.665975)
|
|
Other time (%) = -0.125447 (-249.403)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 0 -2213.3254 -2213.3254 -3384.6162 3384.6162
|
|
2810 1.7695435e-10 -2213.3254 -2213.3254 -3384.6162 3384.6162
|
|
2820 1.9401827e-09 -2213.3254 -2213.3254 -3384.6161 3384.6161
|
|
2830 9.4731071e-09 -2213.3255 -2213.3255 -3384.6161 3384.6161
|
|
2840 5.0906499e-08 -2213.3255 -2213.3255 -3384.6158 3384.6158
|
|
2850 2.0000703e-07 -2213.3256 -2213.3256 -3384.6148 3384.6148
|
|
2860 9.4537209e-07 -2213.326 -2213.326 -3384.6083 3384.6083
|
|
2870 3.3267042e-06 -2213.3275 -2213.3275 -3384.5726 3384.5726
|
|
2880 1.0156015e-05 -2213.3317 -2213.3317 -3384.2073 3384.2073
|
|
2890 5.3502298e-06 -2213.3337 -2213.3337 -3383.7503 3383.7503
|
|
2900 5.5985654e-06 -2213.3359 -2213.3359 -3383.2923 3383.2923
|
|
2910 7.4243403e-07 -2213.3363 -2213.3363 -3383.1475 3383.1475
|
|
2920 2.2709357e-07 -2213.3372 -2213.3372 -3383.3514 3383.3514
|
|
2930 2.8146747e-08 -2213.3372 -2213.3372 -3383.3564 3383.3564
|
|
2940 1.5106084e-07 -2213.3373 -2213.3373 -3383.3368 3383.3368
|
|
2950 1.632691e-07 -2213.3374 -2213.3374 -3383.4166 3383.4166
|
|
2960 9.7369143e-09 -2213.3374 -2213.3374 -3383.4041 3383.4041
|
|
2962 1.0831204e-08 -2213.3374 -2213.3374 -3383.3999 3383.3999
|
|
Loop time of 0.160011 on 1 procs for 162 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32544812 -2213.33738164 -2213.33738246
|
|
Force two-norm initial, final = 0.452633 0.00650147
|
|
Force max component initial, final = 0.0407944 0.000693624
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 162 162
|
|
|
|
Pair time (%) = 0.145299 (90.8054)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00131011 (0.818762)
|
|
Outpt time (%) = 0.00110412 (0.690025)
|
|
Other time (%) = 0.0122981 (7.68579)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2962 0 -2213.3374 -2213.3374 -3383.3999 3383.3999
|
|
2963 2.960389e-16 -2213.3374 -2213.3374 -3383.3999 3383.3999
|
|
Loop time of 0.00214911 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738246 -2213.33738246 -2213.33738246
|
|
Force two-norm initial, final = 0.00650147 0.00650147
|
|
Force max component initial, final = 0.000693624 0.000693624
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001899 (88.3625)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.78814e-05 (0.832039)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00023222 (10.8054)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2810 2412.4241 -2027.6317 -2027.6317 15469.234 -15469.234
|
|
2820 2433.3247 -2028.1834 -2028.1834 15201.856 -15201.856
|
|
2830 2438.1893 -2027.8283 -2027.8283 14129.885 -14129.885
|
|
2840 2405.7542 -2025.1562 -2025.1562 13757.575 -13757.575
|
|
2850 2398.0471 -2024.2031 -2024.2031 14557.945 -14557.945
|
|
Loop time of 0.124119 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2398.0471 -2024.2031 -2024.2031 14557.945 -14557.945
|
|
2873 2398.0471 -2213.2975 -2213.2975 13081.945 -13081.945
|
|
Loop time of 0.0518172 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2024.20309658 -2213.28984737 -2213.29751659
|
|
Force two-norm initial, final = 69.6798 0.263914
|
|
Force max component initial, final = 7.19902 0.028895
|
|
Final line search alpha, max atom move = 0.0625 0.00180593
|
|
Iterations, force evaluations = 23 45
|
|
|
|
Pair time (%) = 0.171612 (331.188)
|
|
Neigh time (%) = 0.00338387 (6.53041)
|
|
Comm time (%) = 0.000901222 (1.73923)
|
|
Outpt time (%) = 0.000331879 (0.64048)
|
|
Other time (%) = -0.124412 (-240.098)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.3254 -2213.3254 -3384.6162 3384.6162
|
|
2860 1.7695425e-10 -2213.3254 -2213.3254 -3384.6162 3384.6162
|
|
2870 1.9401677e-09 -2213.3254 -2213.3254 -3384.6161 3384.6161
|
|
2880 9.4725696e-09 -2213.3255 -2213.3255 -3384.6161 3384.6161
|
|
2890 5.0893197e-08 -2213.3255 -2213.3255 -3384.6158 3384.6158
|
|
2900 1.9974114e-07 -2213.3256 -2213.3256 -3384.6148 3384.6148
|
|
2910 9.4038785e-07 -2213.326 -2213.326 -3384.6083 3384.6083
|
|
2920 3.2431228e-06 -2213.3274 -2213.3274 -3384.573 3384.573
|
|
2930 9.431934e-06 -2213.3316 -2213.3316 -3384.2222 3384.2222
|
|
2940 5.5836352e-06 -2213.3337 -2213.3337 -3383.7728 3383.7728
|
|
2950 6.1718859e-06 -2213.336 -2213.336 -3383.3399 3383.3399
|
|
2960 1.0296465e-06 -2213.3367 -2213.3367 -3383.2966 3383.2966
|
|
2970 2.5319758e-07 -2213.3372 -2213.3372 -3383.3338 3383.3338
|
|
2980 2.1646759e-07 -2213.3373 -2213.3373 -3383.2883 3383.2883
|
|
2990 7.3794339e-08 -2213.3373 -2213.3373 -3383.5257 3383.5257
|
|
2992 1.3580253e-07 -2213.3374 -2213.3374 -3383.3635 3383.3635
|
|
Loop time of 0.141093 on 1 procs for 142 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32544812 -2213.33736674 -2213.33737436
|
|
Force two-norm initial, final = 0.452633 0.00973185
|
|
Force max component initial, final = 0.0407944 0.000830656
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 142 142
|
|
|
|
Pair time (%) = 0.127438 (90.3222)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00115967 (0.821917)
|
|
Outpt time (%) = 0.000954866 (0.676764)
|
|
Other time (%) = 0.0115402 (8.17913)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2992 0 -2213.3374 -2213.3374 -3383.3635 3383.3635
|
|
2993 6.6331014e-16 -2213.3374 -2213.3374 -3383.3635 3383.3635
|
|
Loop time of 0.00214911 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33737436 -2213.33737436 -2213.33737436
|
|
Force two-norm initial, final = 0.00973185 0.00973185
|
|
Force max component initial, final = 0.000830656 0.000830656
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00189519 (88.185)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.43051e-05 (0.665631)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000239611 (11.1493)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 15400.727 -15400.727
|
|
2870 2422.7803 -2028.5929 -2028.5929 15070.856 -15070.856
|
|
2880 2425.2674 -2028.5014 -2028.5014 13976.234 -13976.234
|
|
2890 2390.8054 -2026.0298 -2026.0298 13611.01 -13611.01
|
|
2900 2383.7979 -2025.3795 -2025.3795 14413.966 -14413.966
|
|
Loop time of 0.124087 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 2383.7979 -2025.3795 -2025.3795 14413.966 -14413.966
|
|
2921 2383.7979 -2213.2605 -2213.2605 12984.551 -12984.551
|
|
Loop time of 0.0418 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.37947819 -2213.24070034 -2213.26050682
|
|
Force two-norm initial, final = 69.489 0.5464
|
|
Force max component initial, final = 7.17338 0.109358
|
|
Final line search alpha, max atom move = 0.0985441 0.0107766
|
|
Iterations, force evaluations = 21 34
|
|
|
|
Pair time (%) = 0.161726 (386.904)
|
|
Neigh time (%) = 0.00337696 (8.07885)
|
|
Comm time (%) = 0.000819921 (1.96153)
|
|
Outpt time (%) = 0.000344038 (0.823057)
|
|
Other time (%) = -0.124467 (-297.767)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.3254 -2213.3254 -3384.6162 3384.6162
|
|
2910 1.7695422e-10 -2213.3254 -2213.3254 -3384.6162 3384.6162
|
|
2920 1.9401625e-09 -2213.3254 -2213.3254 -3384.6161 3384.6161
|
|
2930 9.4723829e-09 -2213.3255 -2213.3255 -3384.6161 3384.6161
|
|
2940 5.0888576e-08 -2213.3255 -2213.3255 -3384.6158 3384.6158
|
|
2950 1.9964868e-07 -2213.3256 -2213.3256 -3384.6148 3384.6148
|
|
2960 9.3864595e-07 -2213.326 -2213.326 -3384.6083 3384.6083
|
|
2970 3.2133117e-06 -2213.3274 -2213.3274 -3384.5732 3384.5732
|
|
2980 9.1043693e-06 -2213.3315 -2213.3315 -3384.2281 3384.2281
|
|
2990 5.9889463e-06 -2213.3337 -2213.3337 -3383.7978 3383.7978
|
|
3000 6.0909447e-06 -2213.3361 -2213.3361 -3383.3235 3383.3235
|
|
3010 1.1020675e-06 -2213.3367 -2213.3367 -3383.273 3383.273
|
|
3020 2.5607335e-07 -2213.3372 -2213.3372 -3383.3372 3383.3372
|
|
3030 2.5821495e-07 -2213.3373 -2213.3373 -3383.2699 3383.2699
|
|
3040 9.2431557e-08 -2213.3373 -2213.3373 -3383.5296 3383.5296
|
|
3050 1.9215306e-08 -2213.3374 -2213.3374 -3383.3309 3383.3309
|
|
3059 2.8044548e-08 -2213.3374 -2213.3374 -3383.4003 3383.4003
|
|
Loop time of 0.154929 on 1 procs for 159 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.32544812 -2213.33738048 -2213.33738371
|
|
Force two-norm initial, final = 0.452633 0.005022
|
|
Force max component initial, final = 0.0407944 0.000497738
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 159 159
|
|
|
|
Pair time (%) = 0.141671 (91.4426)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00128794 (0.831307)
|
|
Outpt time (%) = 0.00101185 (0.653104)
|
|
Other time (%) = 0.0109582 (7.07304)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3059 0 -2213.3374 -2213.3374 -3383.4003 3383.4003
|
|
3060 1.7663626e-16 -2213.3374 -2213.3374 -3383.4003 3383.4003
|
|
Loop time of 0.00219822 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33738371 -2213.33738371 -2213.33738371
|
|
Force two-norm initial, final = 0.005022 0.005022
|
|
Force max component initial, final = 0.000497738 0.000497738
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00199699 (90.846)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.715835)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00018549 (8.43818)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343
|
|
2810 2396.8536 -2030.1194 -2030.1194 14480.938 -14480.938
|
|
2820 2364.8764 -2027.8363 -2027.8363 15330.984 -15330.984
|
|
2830 2353.8582 -2026.9127 -2026.9127 16154.06 -16154.06
|
|
2840 2317.5702 -2024.2659 -2024.2659 15691.945 -15691.945
|
|
2850 2340.0646 -2025.4219 -2025.4219 15146.705 -15146.705
|
|
Loop time of 0.125738 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 4.96912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 2340.0646 -2025.4219 -2025.4219 15146.705 -15146.705
|
|
2872 2340.0646 -2213.2962 -2213.2962 12691.516 -12691.516
|
|
Loop time of 0.0496171 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.42191037 -2213.27439702 -2213.29616793
|
|
Force two-norm initial, final = 71.2777 0.809472
|
|
Force max component initial, final = 5.6272 0.101619
|
|
Final line search alpha, max atom move = 0.0921193 0.0093611
|
|
Iterations, force evaluations = 22 43
|
|
|
|
Pair time (%) = 0.170599 (343.832)
|
|
Neigh time (%) = 0.0039885 (8.03858)
|
|
Comm time (%) = 0.000895262 (1.80434)
|
|
Outpt time (%) = 0.00033021 (0.665517)
|
|
Other time (%) = -0.126196 (-254.341)
|
|
|
|
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: 14256 ave 14256 max 14256 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 = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2850 0 -2213.2992 -2213.2992 -3398.9572 3398.9572
|
|
2860 1.6279611e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571
|
|
2870 1.7849173e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555
|
|
2880 8.7143597e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483
|
|
2890 4.6809826e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094
|
|
2900 1.8363933e-07 -2213.2994 -2213.2994 -3398.7675 3398.7675
|
|
2910 8.6170248e-07 -2213.2998 -2213.2998 -3398.0514 3398.0514
|
|
2920 2.9773248e-06 -2213.301 -2213.301 -3395.6131 3395.6131
|
|
2930 9.8212459e-06 -2213.3047 -2213.3047 -3386.0795 3386.0795
|
|
2940 1.7499882e-05 -2213.3119 -2213.3119 -3385.5408 3385.5408
|
|
2950 3.0177192e-05 -2213.3285 -2213.3285 -3378.4369 3378.4369
|
|
2960 2.7297197e-06 -2213.3362 -2213.3362 -3385.0627 3385.0627
|
|
2970 1.8638665e-07 -2213.3364 -2213.3364 -3383.5138 3383.5138
|
|
2980 5.9603793e-07 -2213.3367 -2213.3367 -3383.3198 3383.3198
|
|
2990 7.006857e-08 -2213.337 -2213.337 -3383.4814 3383.4814
|
|
3000 2.5559786e-08 -2213.337 -2213.337 -3383.4044 3383.4044
|
|
3010 1.8006636e-07 -2213.3371 -2213.3371 -3383.3905 3383.3905
|
|
3020 1.0650433e-08 -2213.3373 -2213.3373 -3383.4344 3383.4344
|
|
3030 4.1364453e-09 -2213.3373 -2213.3373 -3383.3959 3383.3959
|
|
3040 2.8522864e-08 -2213.3373 -2213.3373 -3383.4109 3383.4109
|
|
3048 9.9091054e-08 -2213.3373 -2213.3373 -3383.4013 3383.4013
|
|
Loop time of 0.195716 on 1 procs for 198 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29924988 -2213.3373174 -2213.33732599
|
|
Force two-norm initial, final = 0.434148 0.00859296
|
|
Force max component initial, final = 0.0470123 0.000544088
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 198 198
|
|
|
|
Pair time (%) = 0.176011 (89.9318)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00159001 (0.812409)
|
|
Outpt time (%) = 0.00128007 (0.654045)
|
|
Other time (%) = 0.016835 (8.60174)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3048 0 -2213.3373 -2213.3373 -3383.4013 3383.4013
|
|
3050 2.0685786e-15 -2213.3373 -2213.3373 -3383.4013 3383.4013
|
|
3060 1.0853733e-13 -2213.3373 -2213.3373 -3383.4013 3383.4013
|
|
3070 1.0179844e-12 -2213.3373 -2213.3373 -3383.4013 3383.4013
|
|
3080 4.7056433e-12 -2213.3373 -2213.3373 -3383.4013 3383.4013
|
|
3090 2.507672e-11 -2213.3373 -2213.3373 -3383.4013 3383.4013
|
|
3100 9.7109667e-11 -2213.3373 -2213.3373 -3383.4013 3383.4013
|
|
3110 4.71242e-10 -2213.3373 -2213.3373 -3383.4012 3383.4012
|
|
3115 8.8256003e-10 -2213.3373 -2213.3373 -3383.401 3383.401
|
|
Loop time of 0.067472 on 1 procs for 67 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33732599 -2213.33732647 -2213.33732653
|
|
Force two-norm initial, final = 0.00859296 0.00855192
|
|
Force max component initial, final = 0.000544088 0.000540359
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 67 67
|
|
|
|
Pair time (%) = 0.0600731 (89.0342)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000549078 (0.813787)
|
|
Outpt time (%) = 0.000467062 (0.692231)
|
|
Other time (%) = 0.0063827 (9.45978)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 4.77839 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 2426.0526 -2028.4878 -2028.4878 13984.219 -13984.219
|
|
2890 2392.1902 -2025.9832 -2025.9832 13627.144 -13627.144
|
|
2900 2385.9017 -2025.2937 -2025.2937 14438.04 -14438.04
|
|
Loop time of 0.12399 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.46503 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 2385.9017 -2025.2937 -2025.2937 14438.04 -14438.04
|
|
2923 2385.9017 -2213.3079 -2213.3079 13002.592 -13002.592
|
|
Loop time of 0.0507891 on 1 procs for 23 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.29370324 -2213.29495158 -2213.30793757
|
|
Force two-norm initial, final = 69.5104 0.331641
|
|
Force max component initial, final = 7.176 0.0440265
|
|
Final line search alpha, max atom move = 0.0512131 0.00225473
|
|
Iterations, force evaluations = 23 44
|
|
|
|
Pair time (%) = 0.228643 (450.182)
|
|
Neigh time (%) = 0.00334692 (6.58984)
|
|
Comm time (%) = 0.00142622 (2.80812)
|
|
Outpt time (%) = 0.000814915 (1.60451)
|
|
Other time (%) = -0.183442 (-361.184)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 0 -2213.2992 -2213.2992 -3398.9572 3398.9572
|
|
2910 1.6279599e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571
|
|
2920 1.7848979e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555
|
|
2930 8.7136686e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483
|
|
2940 4.6792701e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094
|
|
2950 1.8329523e-07 -2213.2994 -2213.2994 -3398.7676 3398.7676
|
|
2960 8.5509924e-07 -2213.2998 -2213.2998 -3398.0536 3398.0536
|
|
2970 2.8538995e-06 -2213.301 -2213.301 -3395.6492 3395.6492
|
|
2980 7.7919122e-06 -2213.3044 -2213.3044 -3386.606 3386.606
|
|
2990 1.7802302e-05 -2213.3114 -2213.3114 -3385.7255 3385.7255
|
|
3000 4.149707e-05 -2213.3297 -2213.3297 -3381.5721 3381.5721
|
|
3010 1.9587309e-06 -2213.3368 -2213.3368 -3377.5836 3377.5836
|
|
3020 2.2635944e-07 -2213.3372 -2213.3372 -3383.5118 3383.5118
|
|
3030 2.4648745e-07 -2213.3373 -2213.3373 -3383.7321 3383.7321
|
|
3040 3.3556561e-08 -2213.3373 -2213.3373 -3383.2212 3383.2212
|
|
3050 5.6671949e-08 -2213.3373 -2213.3373 -3383.6606 3383.6606
|
|
3052 9.1091125e-08 -2213.3374 -2213.3374 -3383.5584 3383.5584
|
|
Loop time of 0.152907 on 1 procs for 152 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29924988 -2213.33734737 -2213.33735747
|
|
Force two-norm initial, final = 0.434148 0.00951572
|
|
Force max component initial, final = 0.0470123 0.000998659
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 152 152
|
|
|
|
Pair time (%) = 0.136476 (89.2545)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00122619 (0.801917)
|
|
Outpt time (%) = 0.00101495 (0.663769)
|
|
Other time (%) = 0.0141895 (9.27982)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3052 0 -2213.3374 -2213.3374 -3383.5584 3383.5584
|
|
3053 6.3417579e-16 -2213.3374 -2213.3374 -3383.5584 3383.5584
|
|
Loop time of 0.00207615 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33735747 -2213.33735747 -2213.33735747
|
|
Force two-norm initial, final = 0.00951572 0.00951572
|
|
Force max component initial, final = 0.000998659 0.000998659
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.0018599 (89.5843)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.57356e-05 (0.757924)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00020051 (9.65779)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.2743 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 15389.133 -15389.133
|
|
2920 2421.5309 -2028.6582 -2028.6582 15053.071 -15053.071
|
|
2930 2424.2302 -2028.5849 -2028.5849 13962.455 -13962.455
|
|
2940 2390.1271 -2026.1069 -2026.1069 13607.108 -13607.108
|
|
2950 2384.0336 -2025.4579 -2025.4579 14419.37 -14419.37
|
|
Loop time of 0.123515 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 5.96094 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 2384.0336 -2025.4579 -2025.4579 14419.37 -14419.37
|
|
2972 2384.0336 -2213.2979 -2213.2979 12986.291 -12986.291
|
|
Loop time of 0.0476751 on 1 procs for 22 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.45791285 -2213.2839242 -2213.29793441
|
|
Force two-norm initial, final = 69.4843 0.612751
|
|
Force max component initial, final = 7.17247 0.0619012
|
|
Final line search alpha, max atom move = 0.125 0.00773765
|
|
Iterations, force evaluations = 22 41
|
|
|
|
Pair time (%) = 0.166952 (350.188)
|
|
Neigh time (%) = 0.00334787 (7.02226)
|
|
Comm time (%) = 0.000874281 (1.83383)
|
|
Outpt time (%) = 0.00033617 (0.705127)
|
|
Other time (%) = -0.123836 (-259.749)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 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 = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 0 -2213.2992 -2213.2992 -3398.9572 3398.9572
|
|
2960 1.6279608e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571
|
|
2970 1.7849125e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555
|
|
2980 8.7141869e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483
|
|
2990 4.6805541e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094
|
|
3000 1.8355286e-07 -2213.2994 -2213.2994 -3398.7676 3398.7676
|
|
3010 8.6001101e-07 -2213.2998 -2213.2998 -3398.052 3398.052
|
|
3020 2.9426873e-06 -2213.301 -2213.301 -3395.6229 3395.6229
|
|
3030 8.8734387e-06 -2213.3046 -2213.3046 -3386.2672 3386.2672
|
|
3040 1.7104048e-05 -2213.3116 -2213.3116 -3385.5173 3385.5173
|
|
3050 3.6204329e-05 -2213.3291 -2213.3291 -3379.711 3379.711
|
|
3060 2.0470768e-06 -2213.3363 -2213.3363 -3384.0926 3384.0926
|
|
3070 2.4644478e-07 -2213.3364 -2213.3364 -3383.4077 3383.4077
|
|
3080 5.7172137e-07 -2213.3366 -2213.3366 -3383.3779 3383.3779
|
|
3090 7.902199e-08 -2213.337 -2213.337 -3383.4738 3383.4738
|
|
3100 2.585999e-08 -2213.337 -2213.337 -3383.4027 3383.4027
|
|
3110 1.5972969e-07 -2213.3371 -2213.3371 -3383.4101 3383.4101
|
|
3120 3.6980881e-07 -2213.3373 -2213.3373 -3383.3653 3383.3653
|
|
3125 4.8892782e-08 -2213.3373 -2213.3373 -3383.395 3383.395
|
|
Loop time of 0.171269 on 1 procs for 175 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29924988 -2213.33732995 -2213.33733553
|
|
Force two-norm initial, final = 0.434148 0.00889384
|
|
Force max component initial, final = 0.0470123 0.000627106
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 175 175
|
|
|
|
Pair time (%) = 0.155857 (91.0014)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00139594 (0.815057)
|
|
Outpt time (%) = 0.00114584 (0.669029)
|
|
Other time (%) = 0.0128701 (7.51453)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3125 0 -2213.3373 -2213.3373 -3383.395 3383.395
|
|
3126 5.5399387e-16 -2213.3373 -2213.3373 -3383.395 3383.395
|
|
Loop time of 0.00207901 on 1 procs for 1 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.33733553 -2213.33733553 -2213.33733553
|
|
Force two-norm initial, final = 0.00889384 0.00889384
|
|
Force max component initial, final = 0.000627106 0.000627106
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.001863 (89.6101)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.69277e-05 (0.81422)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.00019908 (9.57569)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 5.77021 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
|
|
2960 2403.3056 -2027.739 -2027.739 15387.673 -15387.673
|
|
2970 2421.5097 -2028.6655 -2028.6655 15051.928 -15051.928
|
|
2980 2424.4699 -2028.5872 -2028.5872 13964.417 -13964.417
|
|
2990 2390.7679 -2026.0936 -2026.0936 13614.412 -13614.412
|
|
3000 2385.3144 -2025.421 -2025.421 14433.761 -14433.761
|
|
Loop time of 0.123146 on 1 procs for 50 steps with 511 atoms
|
|
Memory usage per processor = 6.45685 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 2385.3144 -2025.421 -2025.421 14433.761 -14433.761
|
|
3021 2385.3144 -2213.277 -2213.277 12990.841 -12990.841
|
|
Loop time of 0.0439379 on 1 procs for 21 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2025.42101724 -2213.26051876 -2213.27699844
|
|
Force two-norm initial, final = 69.4956 0.686228
|
|
Force max component initial, final = 7.17382 0.0925357
|
|
Final line search alpha, max atom move = 0.125 0.011567
|
|
Iterations, force evaluations = 21 37
|
|
|
|
Pair time (%) = 0.162951 (370.867)
|
|
Neigh time (%) = 0.00333977 (7.6011)
|
|
Comm time (%) = 0.000845909 (1.92524)
|
|
Outpt time (%) = 0.000329018 (0.748824)
|
|
Other time (%) = -0.123528 (-281.142)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 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 = 6.26612 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 0 -2213.2992 -2213.2992 -3398.9572 3398.9572
|
|
3010 1.6279611e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571
|
|
3020 1.7849169e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555
|
|
3030 8.7143444e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483
|
|
3040 4.6809443e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094
|
|
3050 1.8363125e-07 -2213.2994 -2213.2994 -3398.7676 3398.7676
|
|
3060 8.615133e-07 -2213.2998 -2213.2998 -3398.0515 3398.0515
|
|
3070 2.9706268e-06 -2213.301 -2213.301 -3395.6147 3395.6147
|
|
3080 9.1809224e-06 -2213.3046 -2213.3046 -3386.1629 3386.1629
|
|
3090 1.6200234e-05 -2213.3115 -2213.3115 -3385.2769 3385.2769
|
|
3100 3.477492e-05 -2213.3287 -2213.3287 -3379.189 3379.189
|
|
3110 1.8586562e-06 -2213.3361 -2213.3361 -3384.1799 3384.1799
|
|
3120 2.4657993e-07 -2213.3362 -2213.3362 -3383.4056 3383.4056
|
|
3130 5.866218e-07 -2213.3365 -2213.3365 -3383.4177 3383.4177
|
|
3140 1.5669642e-06 -2213.3371 -2213.3371 -3383.3353 3383.3353
|
|
3150 1.6143736e-08 -2213.3372 -2213.3372 -3383.4499 3383.4499
|
|
3160 1.0569346e-07 -2213.3373 -2213.3373 -3383.4684 3383.4684
|
|
3170 1.1315902e-08 -2213.3374 -2213.3374 -3383.4718 3383.4718
|
|
3172 3.3084517e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022
|
|
Loop time of 0.1693 on 1 procs for 172 steps with 511 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = force tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2213.29924988 -2213.33736485 -2213.33736852
|
|
Force two-norm initial, final = 0.434148 0.00652488
|
|
Force max component initial, final = 0.0470123 0.000618493
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 172 172
|
|
|
|
Pair time (%) = 0.153335 (90.5697)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00138927 (0.820593)
|
|
Outpt time (%) = 0.00115895 (0.684555)
|
|
Other time (%) = 0.0134172 (7.92513)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 14256
|
|
Ave neighs/atom = 27.8982
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Memory usage per processor = 6.26612 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3172 0 -2213.3374 -2213.3374 -3383.4022 3383.4022
|
|
3173 2.9817463e-16 -2213.3374 -2213.3374 -3383.4022 3383.4022
|
|
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 =
|
|
-2213.33736852 -2213.33736852 -2213.33736852
|
|
Force two-norm initial, final = 0.00652488 0.00652488
|
|
Force max component initial, final = 0.000618493 0.000618493
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1 1
|
|
|
|
Pair time (%) = 0.00186205 (87.0098)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 1.62125e-05 (0.757576)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000261784 (12.2326)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 min
|
|
Histogram: 1 0 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 39.1984 on 1 procs for 21 steps with 511 atoms
|
|
|
|
TAD stats:
|
|
NEB time (%) = 18.1767 (46.371)
|
|
Dynamics time (%) = 14.3192 (36.5302)
|
|
Quench time (%) = 5.67996 (14.4903)
|
|
Comm time (%) = 0 (0)
|
|
Output time (%) = 0 (0)
|
|
Other time (%) = 1.02251 (2.60855)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 14256 ave 14256 max 14256 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
|