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-0.6310205743 23.0212646681 +58 1 0.0000000000 0.8470061967 24.3002238163 +59 2 0.9010066786 1.4780267710 24.3002238163 +60 2 -0.9010066786 1.4780267710 24.3002238163 + diff --git a/bench/POTENTIALS/data.comb b/bench/POTENTIALS/data.comb new file mode 100644 index 0000000000..4f16ce4dac --- /dev/null +++ b/bench/POTENTIALS/data.comb @@ -0,0 +1,32421 @@ +Crystalline alpha-Cristobalite SiO2, 3d PBC + + 32400 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 2 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + + 0.000000000000000E+000 74.5800000000000 xlo xhi + 0.000000000000000E+000 74.5800000000000 ylo yhi + 0.000000000000000E+000 83.0640000000000 zlo zhi + 0.0000000 0.0000000 0.0000000 xy xz yz + + Atoms + + 1 1 2.8879500 1.4844900 1.4846500 0.0044746 + 2 1 2.8833800 73.0874000 73.0844000 3.4492400 + 3 1 2.8944000 0.9946940 3.9835700 1.7203600 + 4 1 2.8913100 3.9813300 1.0003700 5.1860100 + 5 2 -1.4371300 1.1991900 0.5037960 1.2529000 + 6 2 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26.6504 1.01606 +11910 1 1.0 0.0 0.0 28.1588 26.5888 1.85634 +11911 1 1.0 0.0 0.0 28.2466 26.5999 4.56682 +11912 1 1.0 0.0 0.0 28.2028 26.5682 5.4048 +11913 1 1.0 0.0 0.0 28.1605 26.6245 7.5188 +11914 1 1.0 0.0 0.0 28.2572 26.5642 8.35039 +11915 1 1.0 0.0 0.0 28.1861 26.6603 10.8886 +11916 1 1.0 0.0 0.0 28.2389 26.5501 11.6965 +11917 1 1.0 0.0 0.0 28.1558 26.577 14.2249 +11918 1 1.0 0.0 0.0 28.2154 26.6014 15.0556 +11919 1 1.0 0.0 0.0 28.132 26.5513 17.3556 +11920 1 1.0 0.0 0.0 28.2831 26.6185 18.1326 +11921 1 1.0 0.0 0.0 28.2325 26.6068 20.5943 +11922 1 1.0 0.0 0.0 28.1829 26.5996 21.3981 +11923 1 1.0 0.0 0.0 28.2626 26.6135 23.6201 +11924 1 1.0 0.0 0.0 28.1413 26.5809 24.4856 +11925 1 1.0 0.0 0.0 28.2221 26.5743 27.1685 +11926 1 1.0 0.0 0.0 28.2096 26.5961 28.1407 +11927 1 1.0 0.0 0.0 28.2337 26.6064 30.0317 +11928 1 1.0 0.0 0.0 28.1701 26.5967 30.89 +11929 1 1.0 0.0 0.0 28.1915 26.5833 33.4479 +11930 1 1.0 0.0 0.0 28.2207 26.6102 34.2951 +11931 1 1.0 0.0 0.0 28.2342 26.5692 36.7044 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0.0 28.2148 28.2605 31.1001 +11955 1 1.0 0.0 0.0 28.3098 28.2451 33.4969 +11956 1 1.0 0.0 0.0 28.1542 28.1731 34.3433 +11957 1 1.0 0.0 0.0 28.2964 28.2094 36.7401 +11958 1 1.0 0.0 0.0 28.1393 28.1961 37.529 +11959 1 1.0 0.0 0.0 28.1872 28.2278 39.6601 +11960 1 1.0 0.0 0.0 28.259 28.2149 40.5639 +11961 1 1.0 0.0 0.0 28.2371 29.8234 0.899323 +11962 1 1.0 0.0 0.0 28.1366 29.8442 1.82719 +11963 1 1.0 0.0 0.0 28.223 29.8361 4.19638 +11964 1 1.0 0.0 0.0 28.2319 29.9214 5.07361 +11965 1 1.0 0.0 0.0 28.2522 29.8322 7.5116 +11966 1 1.0 0.0 0.0 28.132 29.7994 8.3468 +11967 1 1.0 0.0 0.0 28.221 29.8472 11.0432 +11968 1 1.0 0.0 0.0 28.2118 29.8432 11.9831 +11969 1 1.0 0.0 0.0 28.2437 29.8133 14.0806 +11970 1 1.0 0.0 0.0 28.1917 29.8479 14.8774 +11971 1 1.0 0.0 0.0 28.2538 29.7859 17.1791 +11972 1 1.0 0.0 0.0 28.1555 29.8843 17.9823 +11973 1 1.0 0.0 0.0 28.269 29.8127 20.6236 +11974 1 1.0 0.0 0.0 28.1781 29.8231 21.4064 +11975 1 1.0 0.0 0.0 28.2164 29.8072 23.5721 +11976 1 1.0 0.0 0.0 28.2223 29.8033 24.431 +11977 1 1.0 0.0 0.0 28.2005 29.7766 27.106 +11978 1 1.0 0.0 0.0 28.2265 29.8185 27.9486 +11979 1 1.0 0.0 0.0 28.2012 29.7825 30.1988 +11980 1 1.0 0.0 0.0 28.2145 29.8585 31.0546 +11981 1 1.0 0.0 0.0 28.1845 29.8387 33.3348 +11982 1 1.0 0.0 0.0 28.2848 29.8267 34.1606 +11983 1 1.0 0.0 0.0 28.186 29.8009 36.6608 +11984 1 1.0 0.0 0.0 28.2556 29.8826 37.4417 +11985 1 1.0 0.0 0.0 28.2102 29.7741 40.0232 +11986 1 1.0 0.0 0.0 28.2021 29.8339 40.8631 +11987 1 1.0 0.0 0.0 28.1336 31.3809 1.41844 +11988 1 1.0 0.0 0.0 28.2107 31.4312 2.28291 +11989 1 1.0 0.0 0.0 28.1772 31.4528 4.6154 +11990 1 1.0 0.0 0.0 28.2225 31.4422 5.63714 +11991 1 1.0 0.0 0.0 28.1849 31.3979 7.71298 +11992 1 1.0 0.0 0.0 28.2235 31.4878 8.50235 +11993 1 1.0 0.0 0.0 28.2032 31.436 10.5408 +11994 1 1.0 0.0 0.0 28.2328 31.4472 11.5181 +11995 1 1.0 0.0 0.0 28.1996 31.4285 14.1977 +11996 1 1.0 0.0 0.0 28.2363 31.4329 14.9957 +11997 1 1.0 0.0 0.0 28.179 31.3847 17.5072 +11998 1 1.0 0.0 0.0 28.2105 31.4644 18.3469 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0.0 28.2288 33.0773 14.1505 +12022 1 1.0 0.0 0.0 28.1896 33.0178 14.9754 +12023 1 1.0 0.0 0.0 28.2646 33.1195 17.4024 +12024 1 1.0 0.0 0.0 28.1891 32.9905 18.1882 +12025 1 1.0 0.0 0.0 28.1869 33.0481 20.5206 +12026 1 1.0 0.0 0.0 28.2275 33.0591 21.3511 +12027 1 1.0 0.0 0.0 28.2161 33.0739 23.7447 +12028 1 1.0 0.0 0.0 28.2077 33.0225 24.5459 +12029 1 1.0 0.0 0.0 28.2066 33.0523 26.9266 +12030 1 1.0 0.0 0.0 28.1962 33.0706 27.7351 +12031 1 1.0 0.0 0.0 28.2236 33.0724 29.9977 +12032 1 1.0 0.0 0.0 28.148 33.0484 30.8943 +12033 1 1.0 0.0 0.0 28.2174 33.0452 33.2221 +12034 1 1.0 0.0 0.0 28.2373 33.0238 34.1138 +12035 1 1.0 0.0 0.0 28.2237 33.0326 36.4665 +12036 1 1.0 0.0 0.0 28.266 33.022 37.3019 +12037 1 1.0 0.0 0.0 28.1489 33.0134 39.8438 +12038 1 1.0 0.0 0.0 28.2993 33.1088 40.6241 +12039 1 1.0 0.0 0.0 28.1889 34.6639 1.19114 +12040 1 1.0 0.0 0.0 28.2612 34.6651 1.96769 +12041 1 1.0 0.0 0.0 28.2156 34.596 4.57827 +12042 1 1.0 0.0 0.0 28.1976 34.6652 5.49426 +12043 1 1.0 0.0 0.0 28.208 34.6615 7.43141 +12044 1 1.0 0.0 0.0 28.2359 34.6549 8.29523 +12045 1 1.0 0.0 0.0 28.2218 34.6622 10.6094 +12046 1 1.0 0.0 0.0 28.2404 34.6785 11.5369 +12047 1 1.0 0.0 0.0 28.2298 34.6491 14.0219 +12048 1 1.0 0.0 0.0 28.2082 34.644 14.8955 +12049 1 1.0 0.0 0.0 28.2041 34.6327 17.1883 +12050 1 1.0 0.0 0.0 28.2689 34.6839 18.0179 +12051 1 1.0 0.0 0.0 28.2685 34.6399 20.6264 +12052 1 1.0 0.0 0.0 28.2004 34.6658 21.4279 +12053 1 1.0 0.0 0.0 28.1752 34.6613 23.6404 +12054 1 1.0 0.0 0.0 28.2799 34.7281 24.4695 +12055 1 1.0 0.0 0.0 28.174 34.6835 27.1412 +12056 1 1.0 0.0 0.0 28.1952 34.6495 27.9762 +12057 1 1.0 0.0 0.0 28.1906 34.6213 30.3576 +12058 1 1.0 0.0 0.0 28.2077 34.6697 31.2047 +12059 1 1.0 0.0 0.0 28.2247 34.5947 33.538 +12060 1 1.0 0.0 0.0 28.2181 34.6908 34.3675 +12061 1 1.0 0.0 0.0 28.2292 34.5779 36.7734 +12062 1 1.0 0.0 0.0 28.2215 34.7067 37.5959 +12063 1 1.0 0.0 0.0 28.2397 34.6953 40.0533 +12064 1 1.0 0.0 0.0 28.1849 34.6456 40.9448 +12065 1 1.0 0.0 0.0 28.2465 36.3227 1.31295 +12066 1 1.0 0.0 0.0 28.2128 36.2452 2.11987 +12067 1 1.0 0.0 0.0 28.2394 36.2751 4.40976 +12068 1 1.0 0.0 0.0 28.2018 36.2348 5.22293 +12069 1 1.0 0.0 0.0 28.2429 36.2691 7.77479 +12070 1 1.0 0.0 0.0 28.2054 36.276 8.57173 +12071 1 1.0 0.0 0.0 28.2167 36.3099 11.0554 +12072 1 1.0 0.0 0.0 28.2507 36.2855 12.0107 +12073 1 1.0 0.0 0.0 28.2027 36.2838 14.1606 +12074 1 1.0 0.0 0.0 28.2188 36.2373 14.9526 +12075 1 1.0 0.0 0.0 28.2409 36.2308 17.4572 +12076 1 1.0 0.0 0.0 28.1893 36.2984 18.2666 +12077 1 1.0 0.0 0.0 28.2402 36.2967 20.5649 +12078 1 1.0 0.0 0.0 28.1764 36.2463 21.3494 +12079 1 1.0 0.0 0.0 28.2592 36.2964 23.985 +12080 1 1.0 0.0 0.0 28.2446 36.2912 24.9131 +12081 1 1.0 0.0 0.0 28.2517 36.2736 26.9027 +12082 1 1.0 0.0 0.0 28.1464 36.2512 27.721 +12083 1 1.0 0.0 0.0 28.1623 36.2848 30.1352 +12084 1 1.0 0.0 0.0 28.2723 36.2306 30.9332 +12085 1 1.0 0.0 0.0 28.2119 36.2718 33.4572 +12086 1 1.0 0.0 0.0 28.2229 36.2529 34.3112 +12087 1 1.0 0.0 0.0 28.1642 36.2862 36.7311 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0.0 0.0 28.2322 37.981 30.8782 +12111 1 1.0 0.0 0.0 28.1789 37.9493 33.4415 +12112 1 1.0 0.0 0.0 28.2592 37.8265 34.235 +12113 1 1.0 0.0 0.0 28.2588 37.8998 36.5932 +12114 1 1.0 0.0 0.0 28.176 37.8705 37.4119 +12115 1 1.0 0.0 0.0 28.2229 37.8386 39.82 +12116 1 1.0 0.0 0.0 28.2057 37.948 40.616 +12117 1 1.0 0.0 0.0 28.2006 39.5299 1.33434 +12118 1 1.0 0.0 0.0 28.2362 39.494 2.20034 +12119 1 1.0 0.0 0.0 28.2992 39.5062 4.5679 +12120 1 1.0 0.0 0.0 28.2054 39.5129 5.44045 +12121 1 1.0 0.0 0.0 28.2114 39.4858 7.82782 +12122 1 1.0 0.0 0.0 28.2216 39.5067 8.74491 +12123 1 1.0 0.0 0.0 28.2448 39.4587 11.0481 +12124 1 1.0 0.0 0.0 28.1868 39.4944 12.056 +12125 1 1.0 0.0 0.0 28.1891 39.4549 14.1643 +12126 1 1.0 0.0 0.0 28.202 39.522 14.9429 +12127 1 1.0 0.0 0.0 28.21 39.5046 17.182 +12128 1 1.0 0.0 0.0 28.2547 39.5099 18.0044 +12129 1 1.0 0.0 0.0 28.2255 39.5422 20.7104 +12130 1 1.0 0.0 0.0 28.2326 39.4562 21.5246 +12131 1 1.0 0.0 0.0 28.1898 39.4501 23.9256 +12132 1 1.0 0.0 0.0 28.1863 39.4885 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1.0 0.978736 28.2242 23.3922 23.9193 +27873 2 0.0 -1.0 1.03503 28.2373 23.4323 27.8601 +27874 2 0.0 1.0 0.996851 28.2382 23.4563 27.7223 +27875 2 0.0 -1.0 0.96337 28.1975 23.3707 30.5313 +27876 2 0.0 1.0 0.967683 28.1794 23.3617 30.4748 +27877 2 0.0 -1.0 0.980713 28.2861 23.3769 34.1166 +27878 2 0.0 1.0 1.0283 28.2932 23.3972 34.3556 +27879 2 0.0 -1.0 0.961665 28.2153 23.3799 37.0947 +27880 2 0.0 1.0 0.998897 28.1874 23.3502 37.4556 +27881 2 0.0 -1.0 0.990114 28.215 23.2994 39.9887 +27882 2 0.0 1.0 0.98746 28.2296 23.3013 39.995 +27883 2 0.0 -1.0 0.990732 28.1472 25.0176 1.88472 +27884 2 0.0 1.0 0.987213 28.1588 25.0095 1.88639 +27885 2 0.0 -1.0 1.00683 28.2321 24.968 4.42443 +27886 2 0.0 1.0 0.993214 28.2377 24.9847 4.50825 +27887 2 0.0 -1.0 0.995652 28.1949 24.9966 8.42636 +27888 2 0.0 1.0 1.02883 28.196 24.9683 8.55475 +27889 2 0.0 -1.0 1.0007 28.1996 24.9983 11.6848 +27890 2 0.0 1.0 0.967705 28.2094 24.9932 11.4324 +27891 2 0.0 -1.0 1.00017 28.1857 25.0 14.0789 +27892 2 0.0 1.0 1.00637 28.1967 24.9885 14.0595 +27893 2 0.0 -1.0 1.00263 28.1734 24.9382 17.3196 +27894 2 0.0 1.0 1.00095 28.1709 24.9408 17.3466 +27895 2 0.0 -1.0 0.976024 28.2121 25.0014 20.7334 +27896 2 0.0 1.0 0.960537 28.214 24.9828 20.9925 +27897 2 0.0 -1.0 0.992983 28.2125 25.0239 24.5418 +27898 2 0.0 1.0 0.984225 28.1934 24.9839 24.5478 +27899 2 0.0 -1.0 1.08726 28.2132 24.994 26.6977 +27900 2 0.0 1.0 1.06682 28.2309 25.0392 26.7879 +27901 2 0.0 -1.0 0.97334 28.1979 25.0334 30.7923 +27902 2 0.0 1.0 0.960653 28.2192 25.0035 30.6986 +27903 2 0.0 -1.0 0.967084 28.2011 24.9808 33.7214 +27904 2 0.0 1.0 1.02402 28.1977 24.9675 33.4077 +27905 2 0.0 -1.0 0.959314 28.2036 24.9757 36.9017 +27906 2 0.0 1.0 0.96123 28.2152 24.978 36.9728 +27907 2 0.0 -1.0 0.975958 28.1837 24.9944 40.2126 +27908 2 0.0 1.0 0.9688 28.2037 24.9642 40.334 +27909 2 0.0 -1.0 1.0102 28.1611 26.6324 1.18858 +27910 2 0.0 1.0 0.993734 28.1915 26.6284 1.28885 +27911 2 0.0 -1.0 0.992814 28.2378 26.5803 5.17076 +27912 2 0.0 1.0 0.993266 28.2361 26.5801 5.19889 +27913 2 0.0 -1.0 0.993808 28.2154 26.5889 7.68332 +27914 2 0.0 1.0 0.991849 28.2077 26.5852 7.79415 +27915 2 0.0 -1.0 0.974652 28.211 26.5904 11.1496 +27916 2 0.0 1.0 0.992297 28.2044 26.6434 11.5337 +27917 2 0.0 -1.0 0.997201 28.1926 26.5971 14.8656 +27918 2 0.0 1.0 0.990201 28.1753 26.5833 14.8543 +27919 2 0.0 -1.0 0.970684 28.2383 26.58 17.8134 +27920 2 0.0 1.0 0.969917 28.2376 26.5708 17.7399 +27921 2 0.0 -1.0 1.00029 28.2108 26.6206 21.2829 +27922 2 0.0 1.0 0.96332 28.2339 26.5844 20.8794 +27923 2 0.0 -1.0 1.0369 28.1783 26.6288 23.6636 +27924 2 0.0 1.0 0.985425 28.187 26.5818 23.9807 +27925 2 0.0 -1.0 1.05493 28.2308 26.5518 27.9531 +27926 2 0.0 1.0 1.07432 28.2369 26.5875 28.0399 +27927 2 0.0 -1.0 1.03049 28.2195 26.636 30.0523 +27928 2 0.0 1.0 0.969013 28.191 26.603 30.4855 +27929 2 0.0 -1.0 0.987288 28.2592 26.6136 33.6032 +27930 2 0.0 1.0 0.995179 28.1852 26.5611 34.1612 +27931 2 0.0 -1.0 0.956675 28.2268 26.5967 37.093 +27932 2 0.0 1.0 0.956441 28.2105 26.6009 37.0595 +27933 2 0.0 -1.0 1.02659 28.2073 26.6569 40.7611 +27934 2 0.0 1.0 0.999268 28.2227 26.6374 40.6581 +27935 2 0.0 -1.0 1.03528 28.1657 28.2319 2.13628 +27936 2 0.0 1.0 1.01993 28.1769 28.2433 2.09607 +27937 2 0.0 -1.0 0.9726 28.2003 28.235 4.76657 +27938 2 0.0 1.0 0.971599 28.2163 28.2175 4.71441 +27939 2 0.0 -1.0 0.987876 28.2183 28.213 8.40298 +27940 2 0.0 1.0 0.998348 28.1993 28.2254 8.42094 +27941 2 0.0 -1.0 0.993733 28.1956 28.2607 10.9816 +27942 2 0.0 1.0 1.02142 28.2211 28.2738 10.884 +27943 2 0.0 -1.0 0.997861 28.2079 28.1689 14.1197 +27944 2 0.0 1.0 0.97077 28.2067 28.2013 14.4977 +27945 2 0.0 -1.0 0.967526 28.2237 28.236 17.8053 +27946 2 0.0 1.0 0.974359 28.2197 28.2353 17.9544 +27947 2 0.0 -1.0 1.02251 28.1943 28.2018 20.4909 +27948 2 0.0 1.0 0.967639 28.1953 28.2163 20.9056 +27949 2 0.0 -1.0 1.03667 28.1913 28.2217 24.6827 +27950 2 0.0 1.0 0.979706 28.227 28.2115 24.3576 +27951 2 0.0 -1.0 1.02943 28.2222 28.1536 26.9381 +27952 2 0.0 1.0 1.05034 28.2375 28.1501 26.8806 +27953 2 0.0 -1.0 1.02002 28.2253 28.1928 31.0428 +27954 2 0.0 1.0 0.965492 28.2111 28.2053 30.5973 +27955 2 0.0 -1.0 1.0176 28.2694 28.2127 34.245 +27956 2 0.0 1.0 0.97903 28.2299 28.1811 33.8274 +27957 2 0.0 -1.0 0.95824 28.232 28.2163 37.1592 +27958 2 0.0 1.0 0.961782 28.234 28.2089 37.167 +27959 2 0.0 -1.0 1.05082 28.2475 28.2043 39.7306 +27960 2 0.0 1.0 1.0087 28.243 28.2083 39.9024 +27961 2 0.0 -1.0 1.04669 28.1567 29.8116 1.00803 +27962 2 0.0 1.0 1.03877 28.138 29.8333 1.05734 +27963 2 0.0 -1.0 1.03235 28.2151 29.9191 4.36755 +27964 2 0.0 1.0 1.01938 28.2464 29.902 4.4203 +27965 2 0.0 -1.0 0.981649 28.2088 29.7988 7.75487 +27966 2 0.0 1.0 0.999874 28.1938 29.7929 7.7019 +27967 2 0.0 -1.0 1.0398 28.2272 29.8746 11.7848 +27968 2 0.0 1.0 1.05274 28.2542 29.886 11.8614 +27969 2 0.0 -1.0 0.965541 28.2188 29.8236 14.6012 +27970 2 0.0 1.0 0.972407 28.2228 29.8497 14.3035 +27971 2 0.0 -1.0 0.990688 28.2388 29.8599 17.3553 +27972 2 0.0 1.0 0.982032 28.2057 29.844 17.4217 +27973 2 0.0 -1.0 0.966912 28.2143 29.8015 21.1196 +27974 2 0.0 1.0 0.960521 28.2282 29.8252 21.0957 +27975 2 0.0 -1.0 1.02209 28.2283 29.795 23.689 +27976 2 0.0 1.0 0.983853 28.2107 29.8313 23.8382 +27977 2 0.0 -1.0 0.992176 28.2066 29.7498 27.6816 +27978 2 0.0 1.0 1.01073 28.226 29.7614 27.7693 +27979 2 0.0 -1.0 1.00442 28.2158 29.8113 30.297 +27980 2 0.0 1.0 0.972649 28.2106 29.8256 30.83 +27981 2 0.0 -1.0 1.00728 28.255 29.8265 33.4946 +27982 2 0.0 1.0 0.979252 28.2676 29.8391 33.7069 +27983 2 0.0 -1.0 0.963619 28.2217 29.8583 36.9882 +27984 2 0.0 1.0 0.970534 28.2363 29.8645 36.9782 +27985 2 0.0 -1.0 1.00703 28.2016 29.7684 40.6979 +27986 2 0.0 1.0 0.982093 28.2049 29.7808 40.6074 +27987 2 0.0 -1.0 1.01844 28.1592 31.3733 2.05112 +27988 2 0.0 1.0 1.03015 28.1291 31.3873 2.12802 +27989 2 0.0 -1.0 1.08948 28.2262 31.4506 5.51477 +27990 2 0.0 1.0 1.08485 28.2423 31.4709 5.50236 +27991 2 0.0 -1.0 0.966229 28.2152 31.4437 8.11121 +27992 2 0.0 1.0 0.976493 28.2101 31.4278 8.26869 +27993 2 0.0 -1.0 1.05804 28.2156 31.4524 10.7128 +27994 2 0.0 1.0 1.05984 28.2498 31.4392 10.7053 +27995 2 0.0 -1.0 0.968577 28.1902 31.4262 14.5236 +27996 2 0.0 1.0 1.00226 28.2126 31.4406 14.9051 +27997 2 0.0 -1.0 1.00358 28.1824 31.3925 18.1969 +27998 2 0.0 1.0 0.994424 28.1922 31.3944 18.174 +27999 2 0.0 -1.0 0.977002 28.231 31.4485 21.1644 +28000 2 0.0 1.0 0.965118 28.2377 31.44 20.7895 +28001 2 0.0 -1.0 0.996592 28.2528 31.3977 24.4954 +28002 2 0.0 1.0 0.978078 28.2297 31.4112 24.4568 +28003 2 0.0 -1.0 0.967109 28.2244 31.4331 27.4785 +28004 2 0.0 1.0 0.966239 28.2286 31.4058 27.3662 +28005 2 0.0 -1.0 1.00663 28.2063 31.465 30.9669 +28006 2 0.0 1.0 0.967814 28.2016 31.4692 30.7497 +28007 2 0.0 -1.0 1.01279 28.2552 31.4561 34.2281 +28008 2 0.0 1.0 0.995357 28.2871 31.4504 34.2036 +28009 2 0.0 -1.0 0.989869 28.2334 31.4655 37.4327 +28010 2 0.0 1.0 1.03636 28.2242 31.4791 37.6574 +28011 2 0.0 -1.0 0.97925 28.215 31.4089 40.0857 +28012 2 0.0 1.0 0.965674 28.2193 31.4241 40.3095 +28013 2 0.0 -1.0 0.984241 28.1874 33.0029 1.37777 +28014 2 0.0 1.0 0.986905 28.2019 32.9844 1.3606 +28015 2 0.0 -1.0 1.06419 28.2506 32.9977 4.24667 +28016 2 0.0 1.0 1.07409 28.2357 33.0327 4.26218 +28017 2 0.0 -1.0 0.984146 28.2071 33.0935 8.36418 +28018 2 0.0 1.0 0.989702 28.2013 33.1119 8.41661 +28019 2 0.0 -1.0 1.0661 28.2246 33.0431 11.8304 +28020 2 0.0 1.0 1.07354 28.2373 33.045 11.912 +28021 2 0.0 -1.0 0.987475 28.218 33.0726 14.8333 +28022 2 0.0 1.0 0.981726 28.2067 33.0366 14.3351 +28023 2 0.0 -1.0 0.968977 28.2238 33.0265 17.7274 +28024 2 0.0 1.0 0.976469 28.2489 33.0698 17.9294 +28025 2 0.0 -1.0 0.996492 28.2535 33.0605 20.6247 +28026 2 0.0 1.0 0.970938 28.2131 33.0299 21.1424 +28027 2 0.0 -1.0 0.979908 28.2168 33.0514 24.0183 +28028 2 0.0 1.0 0.970789 28.2105 33.0544 24.1493 +28029 2 0.0 -1.0 0.997903 28.1762 33.0652 27.0676 +28030 2 0.0 1.0 0.970472 28.1932 33.0628 27.294 +28031 2 0.0 -1.0 1.05009 28.1692 33.0751 30.0757 +28032 2 0.0 1.0 1.00132 28.1548 33.0633 30.2915 +28033 2 0.0 -1.0 1.03414 28.2711 33.0417 33.3475 +28034 2 0.0 1.0 1.00033 28.2915 33.0387 33.5038 +28035 2 0.0 -1.0 0.983499 28.2599 33.0214 36.7743 +28036 2 0.0 1.0 1.03532 28.2603 33.0234 36.5427 +28037 2 0.0 -1.0 0.97289 28.2436 33.0567 40.1609 +28038 2 0.0 1.0 0.976133 28.2258 33.0836 40.0943 +28039 2 0.0 -1.0 0.969925 28.2291 34.6651 1.51983 +28040 2 0.0 1.0 0.971044 28.2384 34.6613 1.50312 +28041 2 0.0 -1.0 1.01334 28.2135 34.5915 5.19089 +28042 2 0.0 1.0 1.06159 28.2003 34.6001 5.42403 +28043 2 0.0 -1.0 0.998257 28.227 34.672 7.65022 +28044 2 0.0 1.0 1.00301 28.228 34.6642 7.62274 +28045 2 0.0 -1.0 1.05516 28.2597 34.6739 10.7279 +28046 2 0.0 1.0 1.0394 28.2506 34.6586 10.8158 +28047 2 0.0 -1.0 1.00378 28.1954 34.6574 14.1099 +28048 2 0.0 1.0 0.982149 28.216 34.6405 14.7172 +28049 2 0.0 -1.0 0.979039 28.2661 34.6605 17.467 +28050 2 0.0 1.0 1.01119 28.2465 34.6776 17.3044 +28051 2 0.0 -1.0 0.993658 28.2534 34.6486 21.2749 +28052 2 0.0 1.0 0.960215 28.2459 34.641 20.9944 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2 0.0 -1.0 0.975135 28.2059 36.2478 14.7331 +28074 2 0.0 1.0 0.961549 28.2258 36.2658 14.5277 +28075 2 0.0 -1.0 0.975378 28.2402 36.258 17.9755 +28076 2 0.0 1.0 0.983585 28.2098 36.2349 18.0504 +28077 2 0.0 -1.0 0.972283 28.1825 36.2683 20.8266 +28078 2 0.0 1.0 0.964666 28.2019 36.268 20.993 +28079 2 0.0 -1.0 1.053 28.3045 36.3134 24.7885 +28080 2 0.0 1.0 1.04661 28.2819 36.3014 24.775 +28081 2 0.0 -1.0 0.998525 28.1825 36.2778 27.0688 +28082 2 0.0 1.0 0.972654 28.2106 36.2698 27.2546 +28083 2 0.0 -1.0 0.978209 28.1936 36.2576 30.462 +28084 2 0.0 1.0 0.979829 28.2078 36.2484 30.4154 +28085 2 0.0 -1.0 0.990762 28.2197 36.2509 33.5713 +28086 2 0.0 1.0 0.999609 28.2134 36.2658 34.2102 +28087 2 0.0 -1.0 0.968751 28.2001 36.2862 37.2129 +28088 2 0.0 1.0 0.969445 28.2236 36.2663 37.0688 +28089 2 0.0 -1.0 1.01985 28.223 36.227 39.7957 +28090 2 0.0 1.0 0.987175 28.243 36.2394 39.9801 +28091 2 0.0 -1.0 1.01586 28.2371 37.911 1.16411 +28092 2 0.0 1.0 0.977539 28.2337 37.8902 1.37118 +28093 2 0.0 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0.971558 28.2108 37.8805 36.8378 +28114 2 0.0 1.0 0.972048 28.2375 37.8909 37.1502 +28115 2 0.0 -1.0 0.974884 28.2054 37.902 40.1906 +28116 2 0.0 1.0 0.985004 28.1973 37.899 40.0714 +28117 2 0.0 -1.0 1.04009 28.2392 39.5255 2.11037 +28118 2 0.0 1.0 0.9789 28.2038 39.5135 1.8541 +28119 2 0.0 -1.0 1.03052 28.2615 39.515 5.29187 +28120 2 0.0 1.0 1.00522 28.2727 39.52 5.22498 +28121 2 0.0 -1.0 1.01586 28.2095 39.4882 8.51169 +28122 2 0.0 1.0 1.04846 28.217 39.5093 8.64492 +28123 2 0.0 -1.0 1.09205 28.2342 39.4633 11.9216 +28124 2 0.0 1.0 1.07911 28.2365 39.4559 11.9225 +28125 2 0.0 -1.0 0.972449 28.1932 39.5002 14.491 +28126 2 0.0 1.0 0.980555 28.1762 39.475 14.7363 +28127 2 0.0 -1.0 0.98495 28.2407 39.55 17.3855 +28128 2 0.0 1.0 0.984821 28.2436 39.5372 17.433 +28129 2 0.0 -1.0 0.972556 28.2387 39.5077 21.2502 +28130 2 0.0 1.0 0.997592 28.2301 39.4891 21.3848 +28131 2 0.0 -1.0 1.00658 28.1796 39.4115 24.5775 +28132 2 0.0 1.0 1.00561 28.2005 39.4482 24.5576 +28133 2 0.0 -1.0 1.05272 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0000000000..ecd3d7ca76 --- /dev/null +++ b/bench/POTENTIALS/data.fene @@ -0,0 +1,95710 @@ +LAMMPS data file from restart file: timestep = 51000, procs = 1 + +32000 atoms +31680 bonds +0 angles +0 dihedrals +0 impropers + +1 atom types +1 bond types +0 angle types +0 dihedral types +0 improper types + +-16.796 16.796 xlo xhi +-16.796 16.796 ylo yhi +-16.796 16.796 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.09947 3.82766 14.0409 0 0 0 +2 1 1 5.31344 4.58832 14.6584 0 0 0 +3 1 1 4.43393 4.39559 14.7277 0 0 0 +4 1 1 4.14197 3.50991 14.5647 0 0 0 +5 1 1 3.43304 2.99959 14.1035 0 0 0 +6 1 1 2.6999 3.58894 14.1031 0 0 0 +7 1 1 2.40869 4.3579 14.5307 0 0 0 +8 1 1 3.31303 4.28386 14.4763 0 0 0 +9 1 1 3.07994 4.70254 15.344 0 0 0 +10 1 1 2.24471 5.13303 15.2155 0 0 0 +11 1 1 2.47685 5.51203 14.3618 0 0 0 +12 1 1 1.62647 4.99982 14.4552 0 0 0 +13 1 1 1.03583 4.59929 13.7739 0 0 0 +14 1 1 1.78403 3.99515 13.7646 0 0 0 +15 1 1 2.32327 4.78158 13.5518 0 0 0 +16 1 1 1.63608 5.38692 13.1889 0 0 0 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b/bench/POTENTIALS/data.protein @@ -0,0 +1 @@ +../data.rhodo \ No newline at end of file diff --git a/bench/POTENTIALS/data.reax b/bench/POTENTIALS/data.reax new file mode 100644 index 0000000000..59690e8660 --- /dev/null +++ b/bench/POTENTIALS/data.reax @@ -0,0 +1,77 @@ +# PETN-I unit cell (space group P4¯21c) + +58 atoms +4 atom types + +0.0 9.491065 xlo xhi +0.0 9.491065 ylo yhi +0.0 6.99123 zlo zhi + +Masses + +1 12.0000 +2 1.0080 +3 15.9990 +4 14.0000 + +Atoms + + 1 4 0.863455358E-13 1.732320000 4.630010000 0.892350000 + 2 3 0.863455358E-13 2.969950000 4.192650000 1.864890000 + 3 3 0.863455358E-13 1.373230000 3.777920000 0.096380000 + 4 3 0.863455358E-13 1.320990000 5.707670000 1.097690000 + 5 2 0.863455358E-13 2.884650000 5.896680000 3.317770000 + 6 2 0.863455358E-13 3.827980000 6.263410000 2.178970000 + 7 1 0.863455358E-13 5.909570000 4.291490000 2.540550000 + 8 4 0.863455358E-13 7.726490000 4.862430000 0.940970000 + 9 3 0.863455358E-13 6.554310000 5.406520000 1.911000000 + 10 3 0.863455358E-13 8.126280000 5.645810000 0.107790000 + 11 3 0.863455358E-13 8.070620000 3.697510000 1.039000000 + 12 2 0.863455358E-13 6.526620000 3.514030000 3.084250000 + 13 2 0.863455358E-13 5.500710000 3.475690000 1.894580000 + 14 1 0.863455358E-13 4.305160000 3.663690000 4.373270000 + 15 4 0.863455358E-13 4.891690000 1.789930000 5.975440000 + 16 3 0.863455358E-13 5.388500000 3.060710000 5.142620000 + 17 3 0.863455358E-13 5.709330000 1.320000000 6.723350000 + 18 3 0.863455358E-13 3.766570000 1.413750000 5.785210000 + 19 2 0.863455358E-13 3.859620000 2.802480000 3.723820000 + 20 2 0.863455358E-13 3.303550000 3.975170000 4.811250000 + 21 1 0.863455358E-13 5.224790000 5.919230000 4.377750000 + 22 4 0.863455358E-13 4.644030000 7.696520000 6.100900000 + 23 3 0.863455358E-13 4.146850000 6.645990000 4.999010000 + 24 3 0.863455358E-13 3.883440000 7.981690000 7.010630000 + 25 3 0.863455358E-13 5.786660000 8.025100000 5.996670000 + 26 2 0.863455358E-13 5.906020000 6.611630000 3.756700000 + 27 2 0.863455358E-13 6.077870000 5.531160000 4.915880000 + 28 1 0.863455358E-13 3.552720000 5.288480000 2.602930000 + 29 1 0.863455358E-13 4.757460000 4.786420000 3.446050000 + 30 1 0.863455358E-13 10.623310000 10.011360000 7.901960000 + 31 4 0.863455358E-13 12.340670000 9.278570000 9.658210000 + 32 3 0.863455358E-13 11.173160000 8.908900000 8.591070000 + 33 3 0.863455358E-13 12.634410000 8.404450000 10.434380000 + 34 3 0.863455358E-13 12.808850000 10.398130000 9.459970000 + 35 2 0.863455358E-13 11.336750000 10.607430000 7.235710000 + 36 2 0.863455358E-13 10.314820000 10.962610000 8.407430000 + 37 1 0.863455358E-13 8.366600000 8.930150000 7.823850000 + 38 4 0.863455358E-13 6.680390000 9.584210000 9.655230000 + 39 3 0.863455358E-13 7.796220000 10.005630000 8.544820000 + 40 3 0.863455358E-13 6.439700000 10.424020000 10.460020000 + 41 3 0.863455358E-13 6.239040000 8.465520000 9.442190000 + 42 2 0.863455358E-13 7.687150000 8.335850000 7.127770000 + 43 2 0.863455358E-13 8.728770000 7.913540000 8.234250000 + 44 1 0.863455358E-13 10.045160000 8.333570000 6.100600000 + 45 4 0.863455358E-13 9.373710000 6.690820000 4.302840000 + 46 3 0.863455358E-13 8.940460000 7.828420000 5.375480000 + 47 3 0.863455358E-13 8.526330000 6.420240000 3.522270000 + 48 3 0.863455358E-13 10.474540000 6.234360000 4.499290000 + 49 2 0.863455358E-13 10.719930000 7.694230000 6.776840000 + 50 2 0.863455358E-13 10.913160000 8.873910000 5.574960000 + 51 1 0.863455358E-13 8.940970000 10.671300000 6.139780000 + 52 4 0.863455358E-13 9.619090000 12.332990000 4.329510000 + 53 3 0.863455358E-13 10.055950000 11.263880000 5.506630000 + 54 3 0.863455358E-13 10.434090000 12.566040000 3.507610000 + 55 3 0.863455358E-13 8.506740000 12.768990000 4.512780000 + 56 2 0.863455358E-13 8.359930000 11.424490000 6.758000000 + 57 2 0.863455358E-13 8.018410000 10.320200000 5.568000000 + 58 1 0.863455358E-13 9.486900000 9.503450000 6.990810000 + diff --git a/bench/POTENTIALS/data.rebo b/bench/POTENTIALS/data.rebo new file mode 120000 index 0000000000..fdcf627f3f --- /dev/null +++ b/bench/POTENTIALS/data.rebo @@ -0,0 +1 @@ +data.airebo \ No newline at end of file diff --git a/bench/POTENTIALS/in.bop b/bench/POTENTIALS/in.bop index 65cb9a97cb..f285d13c7c 100644 --- a/bench/POTENTIALS/in.bop +++ b/bench/POTENTIALS/in.bop @@ -17,7 +17,7 @@ pair_coeff * * CdTe.bop Cd Te mass 1 112.4 mass 2 127.6 -communicate single cutoff 14.7 +comm_modify cutoff 14.7 velocity all create 1000.0 376847 loop geom diff --git a/bench/POTENTIALS/in.eff b/bench/POTENTIALS/in.eff index 5799213d19..702e64a5ba 100644 --- a/bench/POTENTIALS/in.eff +++ b/bench/POTENTIALS/in.eff @@ -10,7 +10,7 @@ pair_coeff * * neigh_modify one 6000 page 60000 -communicate single vel yes +comm_modify vel yes compute effTemp all temp/eff diff --git a/bench/POTENTIALS/in.granular b/bench/POTENTIALS/in.granular index d27090a173..e8544e5410 100644 --- a/bench/POTENTIALS/in.granular +++ b/bench/POTENTIALS/in.granular @@ -4,7 +4,7 @@ units lj atom_style sphere boundary p p fs newton off -communicate single vel yes +comm_modify vel yes read_data data.granular diff --git a/bench/POTENTIALS/in.meamc b/bench/POTENTIALS/in.meamc new file mode 100644 index 0000000000..0739b49411 --- /dev/null +++ b/bench/POTENTIALS/in.meamc @@ -0,0 +1,24 @@ +# bulk Ni in MEAM + +units metal +atom_style atomic + +lattice fcc 3.52 +region box block 0 20 0 20 0 20 +create_box 1 box +create_atoms 1 box + +pair_style meam/c +pair_coeff * * library.meam Ni4 Ni.meam Ni4 + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify delay 5 every 1 + +fix 1 all nve + +timestep 0.005 +thermo 50 + +run 100