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root/group/trunk/OOPSE-4/samples/metals/EAM/nanoparticle/Au-Core-Ag-Shell_Nanoparticle.md
Revision: 2990
Committed: Thu Aug 31 20:12:12 2006 UTC (17 years, 9 months ago) by chrisfen
File size: 229753 byte(s)
Log Message:
converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

File Contents

# Content
1 <OOPSE version=4>
2 <MetaData>
3 #include "metals.md"
4
5
6 component{
7 type = "Ag";
8 nMol = 1436;
9 }
10 component{
11 type = "Au";
12 nMol = 490;
13 }
14
15
16 forceField = "EAM";
17 forceFieldVariant = "u3";
18 targetTemp = 1000.0;
19
20
21 ensemble = "NVE";
22 dt = 1.0;
23 runTime = 1000.0;
24
25 usePeriodicBoundaryConditions = "false";
26
27 sampleTime = 5.0;
28
29 thermalTime = 100.0;
30 tempSet = "false";
31 </MetaData>
32 <Snapshot>
33 <FrameData>
34 Time: 1
35 Hmat: {{ 1000, 0, 0 }, { 0, 1000, 0 }, { 0, 0, 1000 }}
36 </FrameData>
37 <StuntDoubles>
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1829 1791 pv -6.117114 4.094906 4.094906 8.800000e-04 9.080000e-04 9.070000e-04
1830 1792 pv -6.118129 6.136885 -2.033113 8.640000e-04 8.890000e-04 8.840000e-04
1831 1793 pv -6.118178 8.178819 0.009091 8.200000e-04 8.230000e-04 8.140000e-04
1832 1794 pv -6.11813 0.009892 8.179883 8.660000e-04 8.980000e-04 8.860000e-04
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1834 1796 pv -6.119257 2.050747 2.050758 7.400000e-04 7.450000e-04 7.570000e-04
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1838 1800 pv 6.12036 -0.006803 8.163397 -6.370000e-04 -6.000000e-04 -5.970000e-04
1839 1801 pv 6.121493 10.209514 -2.047473 -5.120000e-04 -5.000000e-04 -4.770000e-04
1840 1802 pv 6.121433 6.121443 2.036467 -5.580000e-04 -5.510000e-04 -5.280000e-04
1841 1803 pv -6.122605 10.220378 -2.037561 3.980000e-04 3.610000e-04 4.380000e-04
1842 1804 pv 6.122544 -10.220436 -2.047469 -4.640000e-04 -4.210000e-04 -4.740000e-04
1843 1805 pv 6.122569 4.080589 4.080595 -4.250000e-04 -4.060000e-04 -4.000000e-04
1844 1806 pv -6.123622 -2.038631 10.220349 3.840000e-04 3.650000e-04 3.330000e-04
1845 1807 pv 6.123632 -4.089358 -4.089359 -3.670000e-04 -3.610000e-04 -3.620000e-04
1846 1808 pv -6.12481 4.087198 0.002157 1.880000e-04 1.980000e-04 1.820000e-04
1847 1809 pv -6.125838 6.129179 2.044185 1.560000e-04 1.840000e-04 1.870000e-04
1848 1810 pv 6.126892 4.083911 8.168936 -1.130000e-04 -9.800000e-05 -6.600000e-05
1849 1811 pv 6.128053 2.043077 6.128082 5.900000e-05 8.000000e-05 8.800000e-05
1850 1812 pv -6.129098 -4.086132 -0.001448 -9.800000e-05 -1.340000e-04 -1.380000e-04
1851 1813 pv -6.129149 -6.129167 2.040838 -1.550000e-04 -1.720000e-04 -1.590000e-04
1852 1814 pv 6.130201 -10.209776 2.044203 1.960000e-04 2.390000e-04 2.060000e-04
1853 1815 pv -6.130238 -2.045253 2.039732 -2.360000e-04 -2.520000e-04 -2.680000e-04
1854 1816 pv 6.130191 4.087204 -8.167791 1.860000e-04 1.970000e-04 2.100000e-04
1855 1817 pv -6.132426 -0.004573 4.080576 -4.280000e-04 -4.030000e-04 -4.240000e-04
1856 1818 pv 6.132426 -8.165573 4.089431 4.220000e-04 4.270000e-04 4.250000e-04
1857 1819 pv 6.133588 -2.035404 -2.0354 5.870000e-04 5.960000e-04 6.000000e-04
1858 1820 pv 6.133518 -2.036432 10.220553 5.100000e-04 5.640000e-04 5.370000e-04
1859 1821 pv 6.133541 4.090546 -4.078441 5.450000e-04 5.480000e-04 5.570000e-04
1860 1822 pv 6.133546 0.006299 4.091578 5.460000e-04 5.770000e-04 5.790000e-04
1861 1823 pv 6.134605 -2.035403 -10.209379 5.980000e-04 5.930000e-04 6.360000e-04
1862 1824 pv -6.134588 -6.134615 6.120372 -5.820000e-04 -6.100000e-04 -6.320000e-04
1863 1825 pv 6.134592 6.134609 -6.120372 5.870000e-04 6.050000e-04 6.320000e-04
1864 1826 pv 6.134679 0.007642 0.007751 6.780000e-04 6.850000e-04 7.120000e-04
1865 1827 pv -6.135751 6.11924 6.119261 -7.460000e-04 -7.630000e-04 -7.400000e-04
1866 1828 pv 6.135712 8.177727 4.093734 7.080000e-04 7.220000e-04 7.240000e-04
1867 1829 pv -6.136797 -0.009035 -0.009038 -7.950000e-04 -8.090000e-04 -8.010000e-04
1868 1830 pv -6.13681 -0.00931 -8.179836 -8.100000e-04 -8.290000e-04 -8.380000e-04
1869 1831 pv 6.137912 4.094941 0.010442 9.100000e-04 9.400000e-04 9.330000e-04
1870 1832 pv 6.13799 8.181014 0.01129 9.910000e-04 1.018000e-03 1.019000e-03
1871 1833 pv 6.137963 0.010767 -8.159029 9.620000e-04 9.610000e-04 9.650000e-04
1872 1834 pv 6.139038 2.054053 -2.030957 1.038000e-03 1.053000e-03 1.042000e-03
1873 1835 pv 6.140173 -4.071822 -8.156821 1.168000e-03 1.185000e-03 1.181000e-03
1874 1836 pv -6.140086 6.114894 -6.140097 -1.079000e-03 -1.107000e-03 -1.089000e-03
1875 1837 pv 6.141216 -2.028779 -6.113798 1.219000e-03 1.218000e-03 1.194000e-03
1876 1838 pv 6.141261 8.184281 -4.070692 1.256000e-03 1.277000e-03 1.314000e-03
1877 1839 pv 0.006755 -4.078412 -6.121411 6.150000e-04 5.870000e-04 5.880000e-04
1878 1840 pv -6.143398 -4.100413 4.069591 -1.399000e-03 -1.415000e-03 -1.403000e-03
1879 1841 pv -6.145626 -10.23165 2.024314 -1.619000e-03 -1.635000e-03 -1.683000e-03
1880 1842 pv 6.145577 2.060609 2.060608 1.574000e-03 1.607000e-03 1.605000e-03
1881 1843 pv 6.145595 -4.067364 8.187624 1.588000e-03 1.642000e-03 1.620000e-03
1882 1844 pv 6.145635 6.14566 -2.024336 1.638000e-03 1.664000e-03 1.661000e-03
1883 1845 pv -6.146716 10.198274 2.02329 -1.707000e-03 -1.738000e-03 -1.704000e-03
1884 1846 pv -6.146751 2.023244 -2.061755 -1.749000e-03 -1.753000e-03 -1.751000e-03
1885 1847 pv 6.146781 -6.10824 -6.108236 1.776000e-03 1.760000e-03 1.765000e-03
1886 1848 pv -6.152182 -8.194205 4.060774 -2.176000e-03 -2.202000e-03 -2.232000e-03
1887 1849 pv 6.160985 -2.009004 2.075997 2.982000e-03 2.992000e-03 2.993000e-03
1888 1850 pv -6.16216 -6.162173 -2.078184 -3.163000e-03 -3.174000e-03 -3.182000e-03
1889 1851 pv 6.174212 2.089222 10.264224 4.202000e-03 4.216000e-03 4.201000e-03
1890 1852 pv 6.17639 -6.07864 -1.993612 4.388000e-03 4.346000e-03 4.380000e-03
1891 1853 pv -0.007102 -6.134628 8.163357 -6.400000e-04 -6.280000e-04 -6.380000e-04
1892 1854 pv 0.007206 -12.249382 -2.035379 6.520000e-04 6.280000e-04 6.310000e-04
1893 1855 pv -0.007259 -2.049678 -12.260669 -6.470000e-04 -6.670000e-04 -6.540000e-04
1894 1856 pv 0.007389 -8.162353 -6.120362 6.590000e-04 6.430000e-04 6.370000e-04
1895 1857 pv -0.00741 10.209343 4.078352 -6.650000e-04 -6.620000e-04 -6.490000e-04
1896 1858 pv -0.007673 -6.135704 -4.092706 -6.860000e-04 -7.030000e-04 -7.050000e-04
1897 1859 pv 0.008071 10.220741 -4.076251 7.210000e-04 7.360000e-04 7.480000e-04
1898 1860 pv -0.008269 2.034279 12.249283 -7.320000e-04 -7.300000e-04 -7.280000e-04
1899 1861 pv -0.008933 -8.178818 2.033179 -8.050000e-04 -8.210000e-04 -8.190000e-04
1900 1862 pv 8.128233 -4.126765 -2.084782 -3.752000e-03 -3.762000e-03 -3.779000e-03
1901 1863 pv 8.138076 -4.116904 6.095099 -2.922000e-03 -2.895000e-03 -2.903000e-03
1902 1864 pv -8.14586 4.10809 -6.103883 2.139000e-03 2.081000e-03 2.119000e-03
1903 1865 pv 8.14693 -2.065054 8.146936 -2.075000e-03 -2.055000e-03 -2.072000e-03
1904 1866 pv 8.148036 2.021067 4.063074 -1.952000e-03 -1.926000e-03 -1.917000e-03
1905 1867 pv 8.151329 -2.060675 -4.10367 -1.660000e-03 -1.675000e-03 -1.672000e-03
1906 1868 pv 8.152417 -2.059579 -0.017347 -1.578000e-03 -1.580000e-03 -1.565000e-03
1907 1869 pv -8.152408 2.059579 -4.06744 1.582000e-03 1.579000e-03 1.552000e-03
1908 1870 pv -8.152409 2.059556 -8.152429 1.598000e-03 1.557000e-03 1.580000e-03
1909 1871 pv 8.152432 -8.187556 2.02544 -1.575000e-03 -1.547000e-03 -1.555000e-03
1910 1872 pv -8.153569 -4.06959 2.058415 1.420000e-03 1.403000e-03 1.415000e-03
1911 1873 pv 8.154597 2.027612 -8.185365 -1.413000e-03 -1.385000e-03 -1.355000e-03
1912 1874 pv -8.154616 -4.069649 -2.027659 1.374000e-03 1.345000e-03 1.336000e-03
1913 1875 pv 8.154607 -6.142355 4.069606 -1.396000e-03 -1.351000e-03 -1.403000e-03
1914 1876 pv 8.155766 4.071795 2.028796 -1.223000e-03 -1.197000e-03 -1.198000e-03
1915 1877 pv -8.157935 -2.030959 -4.073976 1.056000e-03 1.038000e-03 1.019000e-03
1916 1878 pv -8.157936 -2.030985 -8.158965 1.072000e-03 1.010000e-03 1.045000e-03
1917 1879 pv -8.157921 6.139058 4.097051 1.081000e-03 1.052000e-03 1.041000e-03
1918 1880 pv -8.159047 -2.032067 4.094933 9.440000e-04 9.290000e-04 9.360000e-04
1919 1881 pv -8.158999 6.137973 0.010902 9.960000e-04 9.720000e-04 9.810000e-04
1920 1882 pv 8.161194 4.076207 -6.135772 -8.080000e-04 -8.000000e-04 -7.680000e-04
1921 1883 pv -8.161188 0.00876 -6.119215 8.060000e-04 7.960000e-04 7.830000e-04
1922 1884 pv -8.163359 2.049619 8.176598 6.510000e-04 6.220000e-04 5.870000e-04
1923 1885 pv -8.163351 -4.078393 -6.120394 6.500000e-04 6.130000e-04 6.100000e-04
1924 1886 pv 8.163408 6.121418 -4.091543 -5.940000e-04 -5.870000e-04 -5.350000e-04
1925 1887 pv -8.164509 -6.122528 4.090451 4.910000e-04 4.740000e-04 4.420000e-04
1926 1888 pv -8.16674 2.045243 4.087239 2.530000e-04 2.450000e-04 2.430000e-04
1927 1889 pv -8.16779 0.002257 -2.040809 2.040000e-04 2.000000e-04 1.880000e-04
1928 1890 pv -8.168916 -2.041947 0.000605 8.000000e-05 5.100000e-05 4.900000e-05
1929 1891 pv 8.168895 8.168925 2.041958 -1.120000e-04 -8.400000e-05 -3.600000e-05
1930 1892 pv 8.169979 -0.000123 -2.043016 -1.800000e-05 -1.200000e-05 -1.900000e-05
1931 1893 pv 8.170006 2.043018 0.000221 1.100000e-05 2.000000e-05 1.500000e-05
1932 1894 pv 8.170007 -4.084997 -6.127998 7.000000e-06 1.000000e-05 6.000000e-06
1933 1895 pv -8.171047 -4.086073 6.125892 -4.100000e-05 -6.500000e-05 -1.130000e-04
1934 1896 pv 8.171072 0.001063 6.129124 7.800000e-05 1.040000e-04 1.280000e-04
1935 1897 pv 8.173315 0.003504 -6.123676 3.200000e-04 3.220000e-04 3.230000e-04
1936 1898 pv 8.174389 8.1744 -2.037551 3.780000e-04 3.880000e-04 4.460000e-04
1937 1899 pv 8.175441 -2.037558 -8.165542 4.320000e-04 4.380000e-04 4.670000e-04
1938 1900 pv 8.175489 6.133509 0.005661 4.950000e-04 5.110000e-04 5.270000e-04
1939 1901 pv -8.175509 -6.133529 -0.006003 -5.130000e-04 -5.290000e-04 -5.400000e-04
1940 1902 pv -8.175472 8.16448 2.037527 -4.600000e-04 -5.300000e-04 -4.660000e-04
1941 1903 pv 8.176576 2.049601 -4.07839 5.820000e-04 6.020000e-04 6.060000e-04
1942 1904 pv -8.176583 4.078407 6.12142 -5.800000e-04 -5.990000e-04 -5.820000e-04
1943 1905 pv -8.176625 -8.177654 -2.049673 -6.160000e-04 -6.440000e-04 -6.750000e-04
1944 1906 pv -8.177679 2.034307 -0.007773 -6.810000e-04 -6.910000e-04 -7.030000e-04
1945 1907 pv 8.178821 -4.075143 2.051864 8.270000e-04 8.530000e-04 8.660000e-04
1946 1908 pv -8.179918 8.160052 -2.052951 -9.080000e-04 -9.560000e-04 -9.540000e-04
1947 1909 pv 8.183149 4.098172 6.141195 1.145000e-03 1.161000e-03 1.187000e-03
1948 1910 pv -8.183171 -6.141196 -4.098224 -1.169000e-03 -1.191000e-03 -1.218000e-03
1949 1911 pv -8.185425 -8.186437 2.026521 -1.413000e-03 -1.424000e-03 -1.474000e-03
1950 1912 pv 8.186508 2.059564 8.187551 1.495000e-03 1.565000e-03 1.538000e-03
1951 1913 pv -8.186454 6.110498 -4.101459 -1.447000e-03 -1.504000e-03 -1.447000e-03
1952 1914 pv -8.189762 -0.019729 6.108227 -1.763000e-03 -1.766000e-03 -1.768000e-03
1953 1915 pv -8.189831 4.06518 -2.062832 -1.838000e-03 -1.812000e-03 -1.831000e-03
1954 1916 pv 8.190872 -2.021118 4.105915 1.878000e-03 1.877000e-03 1.918000e-03
1955 1917 pv 8.190864 -6.107152 -4.064143 1.861000e-03 1.848000e-03 1.860000e-03
1956 1918 pv -8.19201 -2.065023 8.147965 -1.999000e-03 -2.023000e-03 -2.042000e-03
1957 1919 pv 8.192032 0.022691 2.065034 2.034000e-03 2.038000e-03 2.031000e-03
1958 1920 pv 8.193052 -8.146912 -2.019927 2.041000e-03 2.097000e-03 2.069000e-03
1959 1921 pv -8.19637 4.05863 2.016633 -2.375000e-03 -2.364000e-03 -2.362000e-03
1960 1922 pv 8.197501 4.112518 -2.014482 2.507000e-03 2.520000e-03 2.513000e-03
1961 1923 pv 8.197446 -6.100546 0.027219 2.448000e-03 2.450000e-03 2.468000e-03
1962 1924 pv -8.20629 -0.036659 2.005698 -3.289000e-03 -3.294000e-03 -3.296000e-03
1963 1925 pv 8.212846 6.170892 4.127875 3.838000e-03 3.883000e-03 3.861000e-03
1964 </StuntDoubles>
1965 </Snapshot>
1966 </OOPSE>