diff --git a/test/lj126_table.txt b/test/lj126_table.txt index b76b6a553..8bdcffe5f 100644 --- a/test/lj126_table.txt +++ b/test/lj126_table.txt @@ -1,269 +1,268 @@ -# LJ 9-6 potential with epsilon = 1.0 - -LJ_126_1.0 -N 128 R 0.739113 3.279113 - -1 0.739113 125.9622108 2244.257023 -2 0.759113 88.3366741 1561.640737 -3 0.779113 62.072952 1093.77921 -4 0.799113 43.62703098 770.4649171 -5 0.819113 30.60309658 545.3424824 -6 0.839113 21.36699415 387.500179 -7 0.859113 14.79472154 276.1310175 -8 0.879113 10.10709961 197.1054619 -9 0.899113 6.760034078 140.7482866 -10 0.919113 4.371004919 100.3821874 -11 0.939113 2.669393199 71.36469275 -12 0.959113 1.462637754 50.4455737 -13 0.979113 0.612996085 35.33443736 -14 0.999113 0.021468246 24.40739378 -15 1.019113 -0.383402421 16.50652896 -16 1.039113 -0.653383073 10.80181359 -17 1.059113 -0.826093713 6.695342402 -18 1.079113 -0.928941599 3.754485977 -19 1.099113 -0.981929822 1.664930272 -20 1.119113 -0.999672737 0.197488744 -21 1.139113 -0.992849343 -0.815486084 -22 1.159113 -0.969256155 -1.496958974 -23 1.179113 -0.934573167 -1.937319272 -24 1.199113 -0.892923275 -2.203119235 -25 1.219113 -0.847282296 -2.343409561 -26 1.239113 -0.79978045 -2.3943525 -27 1.259113 -0.751924657 -2.382594236 -28 1.279113 -0.704762844 -2.327739405 -29 1.299113 -0.659005639 -2.244173033 -30 1.319113 -0.615116626 -2.14240619 -31 1.339113 -0.573379366 -2.030072682 -32 1.359113 -0.53394717 -1.912669138 -33 1.379113 -0.496880074 -1.794105735 -34 1.399113 -0.462172254 -1.677116765 -35 1.419113 -0.429772334 -1.56356714 -36 1.439113 -0.399598372 -1.45468144 -37 1.459113 -0.371548872 -1.35121516 -38 1.479113 -0.345510819 -1.253582725 -39 1.499113 -0.321365505 -1.161953143 -40 1.519113 -0.298992682 -1.076321351 -41 1.539113 -0.278273488 -0.996561319 -42 1.559113 -0.259092457 -0.922465432 -43 1.579113 -0.241338838 -0.853773569 -44 1.599113 -0.224907426 -0.790194409 -45 1.619113 -0.209699022 -0.731420928 -46 1.639113 -0.195620629 -0.677141515 -47 1.659113 -0.182585459 -0.627047813 -48 1.679113 -0.170512813 -0.580840131 -49 1.699113 -0.159327867 -0.538231026 -50 1.719113 -0.148961404 -0.498947555 -51 1.739113 -0.139349512 -0.46273254 -52 1.759113 -0.130433256 -0.429345125 -53 1.779113 -0.122158356 -0.398560816 -54 1.799113 -0.114474862 -0.370171175 -55 1.819113 -0.107336834 -0.343983259 -56 1.839113 -0.100702044 -0.319818915 -57 1.859113 -0.094531685 -0.297513965 -58 1.879113 -0.088790099 -0.276917356 -59 1.899113 -0.083444529 -0.257890279 -60 1.919113 -0.078464877 -0.240305304 -61 1.939113 -0.073823485 -0.224045538 -62 1.959113 -0.069494937 -0.209003812 -63 1.979113 -0.065455868 -0.195081914 -64 1.999113 -0.061684796 -0.182189865 -65 2.019113 -0.058161959 -0.170245241 -66 2.039113 -0.054869175 -0.159172542 -67 2.059113 -0.051789707 -0.14890261 -68 2.079113 -0.048908142 -0.139372091 -69 2.099113 -0.046210282 -0.130522935 -70 2.119113 -0.043683038 -0.122301944 -71 2.139113 -0.041314343 -0.114660351 -72 2.159113 -0.039093061 -0.107553439 -73 2.179113 -0.037008915 -0.100940189 -74 2.199113 -0.035052413 -0.094782963 -75 2.219113 -0.033214787 -0.08904721 -76 2.239113 -0.031487927 -0.083701199 -77 2.259113 -0.029864336 -0.078715778 -78 2.279113 -0.028337071 -0.074064151 -79 2.299113 -0.026899709 -0.069721677 -80 2.319113 -0.025546295 -0.065665684 -81 2.339113 -0.024271311 -0.061875306 -82 2.359113 -0.02306964 -0.058331325 -83 2.379113 -0.021936534 -0.055016033 -84 2.399113 -0.020867583 -0.051913108 -85 2.419113 -0.019858694 -0.049007495 -86 2.439113 -0.018906061 -0.046285301 -87 2.459113 -0.018006145 -0.043733701 -88 2.479113 -0.017155655 -0.041340845 -89 2.499113 -0.016351526 -0.039095786 -90 2.519113 -0.015590906 -0.036988397 -91 2.539113 -0.014871135 -0.035009311 -92 2.559113 -0.014189736 -0.033149858 -93 2.579113 -0.013544397 -0.031402008 -94 2.599113 -0.012932961 -0.029758322 -95 2.619113 -0.012353416 -0.028211902 -96 2.639113 -0.01180388 -0.026756353 -97 2.659113 -0.011282596 -0.025385737 -98 2.679113 -0.010787921 -0.024094545 -99 2.699113 -0.010318319 -0.022877657 -100 2.719113 -0.009872351 -0.021730316 -101 2.739113 -0.009448672 -0.0206481 -102 2.759113 -0.00904602 -0.019626894 -103 2.779113 -0.008663215 -0.018662869 -104 2.799113 -0.008299148 -0.017752461 -105 2.819113 -0.007952781 -0.016892348 -106 2.839113 -0.00762314 -0.016079436 -107 2.859113 -0.007309308 -0.015310838 -108 2.879113 -0.007010429 -0.014583864 -109 2.899113 -0.006725693 -0.013896001 -110 2.919113 -0.006454344 -0.013244904 -111 2.939113 -0.006195667 -0.012628382 -112 2.959113 -0.005948991 -0.012044388 -113 2.979113 -0.005713687 -0.011491008 -114 2.999113 -0.005489159 -0.010966453 -115 3.019113 -0.005274848 -0.010469049 -116 3.039113 -0.005070226 -0.009997226 -117 3.059113 -0.004874798 -0.009549518 -118 3.079113 -0.004688094 -0.00912455 -119 3.099113 -0.004509673 -0.008721032 -120 3.119113 -0.004339118 -0.008337756 -121 3.139113 -0.004176035 -0.00797359 -122 3.159113 -0.004020054 -0.007627468 -123 3.179113 -0.003870823 -0.007298394 -124 3.199113 -0.003728011 -0.00698543 -125 3.219113 -0.003591304 -0.006687695 -126 3.239113 -0.003460407 -0.006404361 -127 3.259113 -0.003335039 -0.006134652 -128 3.279113 -0.003214935 -0.005877834 - +# LJ 12-6 potential with epsilon = 1.0 + +LJ_126_1.0 +N 128 R 0.8 4.61 + +1 0.8 42.94887185 854.0414274 +2 0.83 25.18699889 526.2953033 +3 0.86 14.55161867 329.5088528 +4 0.89 8.146368471 209.3156647 +5 0.92 4.282632428 134.7351529 +6 0.95 1.960974657 87.77700856 +7 0.98 0.581904862 57.8092798 +8 1.01 -0.21838404 38.44493255 +9 1.04 -0.662869905 25.78788488 +10 1.07 -0.889321058 17.42729453 +11 1.1 -0.983372449 11.85125775 +12 1.13 -0.998450559 8.099653544 +13 1.16 -0.967917641 5.555558201 +14 1.19 -0.912552436 3.818179179 +15 1.22 -0.845201938 2.624436129 +16 1.25 -0.773698093 1.799967107 +17 1.28 -0.702699549 1.228161825 +18 1.31 -0.634861342 0.830373264 +19 1.34 -0.571580967 0.5531407 +20 1.37 -0.513475496 0.359858522 +21 1.4 -0.460686922 0.225293224 +22 1.43 -0.413077215 0.13194301 +23 1.46 -0.370352321 0.067600608 +24 1.49 -0.332140268 0.023708712 +25 1.52 -0.298039609 -0.005757987 +26 1.55 -0.267648728 -0.025058163 +27 1.58 -0.240582839 -0.037211282 +28 1.61 -0.21648314 -0.044363342 +29 1.64 -0.195021029 -0.048041962 +30 1.67 -0.175899255 -0.049335275 +31 1.7 -0.158851259 -0.049018016 +32 1.73 -0.143639466 -0.047640811 +33 1.76 -0.130053056 -0.04559368 +34 1.79 -0.117905524 -0.043151365 +35 1.82 -0.107032215 -0.04050581 +36 1.85 -0.097287958 -0.0377895 +37 1.88 -0.088544862 -0.035092268 +38 1.91 -0.080690295 -0.03247343 +39 1.94 -0.073625063 -0.029970562 +40 1.97 -0.067261783 -0.027605838 +41 2 -0.061523437 -0.025390625 +42 2.03 -0.056342102 -0.023328804 +43 2.06 -0.051657825 -0.02141916 +44 2.09 -0.04741764 -0.01965711 +45 2.12 -0.043574712 -0.018035931 +46 2.15 -0.040087581 -0.016547642 +47 2.18 -0.036919506 -0.015183617 +48 2.21 -0.034037891 -0.013935021 +49 2.24 -0.031413786 -0.012793095 +50 2.27 -0.029021445 -0.011749357 +51 2.3 -0.026837948 -0.01079572 +52 2.33 -0.024842866 -0.009924566 +53 2.36 -0.023017968 -0.009128784 +54 2.39 -0.021346963 -0.008401779 +55 2.42 -0.01981528 -0.007737468 +56 2.45 -0.01840987 -0.007130266 +57 2.48 -0.017119031 -0.006575056 +58 2.51 -0.015932261 -0.006067168 +59 2.54 -0.01484012 -0.005602344 +60 2.57 -0.013834115 -0.005176708 +61 2.6 -0.012906597 -0.004786739 +62 2.63 -0.012050669 -0.004429237 +63 2.66 -0.011260105 -0.004101299 +64 2.69 -0.010529277 -0.00380029 +65 2.72 -0.009853098 -0.003523822 +66 2.75 -0.009226958 -0.003269726 +67 2.78 -0.008646679 -0.003036037 +68 2.81 -0.008108472 -0.002820972 +69 2.84 -0.007608893 -0.002622913 +70 2.87 -0.007144812 -0.002440392 +71 2.9 -0.006713381 -0.002272076 +72 2.93 -0.006312005 -0.002116756 +73 2.96 -0.005938319 -0.001973329 +74 2.99 -0.005590165 -0.001840798 +75 3.02 -0.005265571 -0.001718253 +76 3.05 -0.004962735 -0.001604865 +77 3.08 -0.004680009 -0.001499882 +78 3.11 -0.004415882 -0.001402617 +79 3.14 -0.00416897 -0.001312444 +80 3.17 -0.003938005 -0.001228793 +81 3.2 -0.003721821 -0.001151143 +82 3.23 -0.003519348 -0.001079018 +83 3.26 -0.003329603 -0.001011983 +84 3.29 -0.003151679 -0.000949641 +85 3.32 -0.002984744 -0.000891629 +86 3.35 -0.002828028 -0.000837613 +87 3.38 -0.002680825 -0.000787288 +88 3.41 -0.002542479 -0.000740375 +89 3.44 -0.002412388 -0.000696618 +90 3.47 -0.002289994 -0.00065578 +91 3.5 -0.00217478 -0.000617646 +92 3.53 -0.002066271 -0.000582016 +93 3.56 -0.001964023 -0.000548709 +94 3.59 -0.001867628 -0.000517556 +95 3.62 -0.001776706 -0.000488403 +96 3.65 -0.001690905 -0.000461106 +97 3.68 -0.001609897 -0.000435534 +98 3.71 -0.001533381 -0.000411566 +99 3.74 -0.001461072 -0.00038909 +100 3.77 -0.00139271 -0.000368003 +101 3.8 -0.001328049 -0.000348209 +102 3.83 -0.001266863 -0.000329621 +103 3.86 -0.00120894 -0.000312155 +104 3.89 -0.001154083 -0.000295737 +105 3.92 -0.001102107 -0.000280297 +106 3.95 -0.001052842 -0.00026577 +107 3.98 -0.001006126 -0.000252096 +108 4.01 -0.00096181 -0.000239218 +109 4.04 -0.000919754 -0.000227086 +110 4.07 -0.000879828 -0.000215651 +111 4.1 -0.00084191 -0.000204868 +112 4.13 -0.000805883 -0.000194697 +113 4.16 -0.000771643 -0.000185097 +114 4.19 -0.000739087 -0.000176034 +115 4.22 -0.000708122 -0.000167475 +116 4.25 -0.000678661 -0.000159387 +117 4.28 -0.000650619 -0.000151742 +118 4.31 -0.00062392 -0.000144512 +119 4.34 -0.00059849 -0.000137674 +120 4.37 -0.000574261 -0.000131202 +121 4.4 -0.000551168 -0.000125076 +122 4.43 -0.000529152 -0.000119273 +123 4.46 -0.000508154 -0.000113777 +124 4.49 -0.000488123 -0.000108567 +125 4.52 -0.000469006 -0.000103629 +126 4.55 -0.000450757 -9.89447E-05 +127 4.58 -0.000433331 -9.45011E-05 +128 4.61 -0.000416686 -9.02839E-05 + # LJ 12-6 potential with epsilon = 2.0 - -LJ_126_2.0 -N 128 R 0.739113 2.009113 - -1 0.739113 251.9244216 4488.514045 -2 0.749113 210.8967617 3740.928698 -3 0.759113 176.6733482 3123.281474 -4 0.769113 148.0774857 2611.878361 -5 0.779113 124.145904 2187.55842 -6 0.789113 104.0881484 1834.78545 -7 0.799113 87.25406197 1540.929834 -8 0.809113 73.10767695 1295.699082 -9 0.819113 61.20619316 1090.684965 -10 0.829113 51.18300905 919.0023452 -11 0.839113 42.73398829 775.000358 -12 0.849113 35.60631732 654.0308176 -13 0.859113 29.58944309 552.2620349 -14 0.869113 24.50768521 466.5287575 -15 0.879113 20.21419921 394.2109238 -16 0.889113 16.58603277 333.1354632 -17 0.899113 13.52006816 281.4965732 -18 0.909113 10.92968502 237.790848 -19 0.919113 8.742009838 200.7643747 -20 0.929113 6.895644445 169.3694942 -21 0.939113 5.338786399 142.7293855 -22 0.949113 4.027670704 120.1089983 -23 0.959113 2.925275507 100.8911474 -24 0.969113 2.000245098 84.5568128 -25 0.979113 1.225992171 70.66887472 -26 0.989113 0.579948204 58.8586591 -27 0.999113 0.042936492 48.81478757 -28 1.009113 -0.401353097 40.27392042 -29 1.019113 -0.766804843 33.01305792 -30 1.029113 -1.065247529 26.84312662 -31 1.039113 -1.306766146 21.60362718 -32 1.049113 -1.499964596 17.15816092 -33 1.059113 -1.652187426 13.3906848 -34 1.069113 -1.76970722 10.20237136 -35 1.079113 -1.857883197 7.508971954 -36 1.089113 -1.921295587 5.238599398 -37 1.099113 -1.963859643 3.329860544 -38 1.109113 -1.98892249 1.730281454 -39 1.119113 -1.999345473 0.394977487 -40 1.129113 -1.997574279 -0.714471271 -41 1.139113 -1.985698686 -1.630972169 -42 1.149113 -1.965503544 -2.382727165 -43 1.159113 -1.938512309 -2.993917947 -44 1.169113 -1.906024261 -3.485288128 -45 1.179113 -1.869146333 -3.874638545 -46 1.189113 -1.828820383 -4.177249107 -47 1.199113 -1.78584655 -4.40623847 -48 1.209113 -1.740903294 -4.572871015 -49 1.219113 -1.694564593 -4.686819122 -50 1.229113 -1.647314713 -4.756387464 -51 1.239113 -1.599560901 -4.788705001 -52 1.249113 -1.551644294 -4.789889476 -53 1.259113 -1.503849313 -4.765188472 -54 1.269113 -1.456411743 -4.719100466 -55 1.279113 -1.409525688 -4.65547881 -56 1.289113 -1.363349567 -4.577621103 -57 1.299113 -1.318011278 -4.488346067 -58 1.309113 -1.273612644 -4.390059722 -59 1.319113 -1.230233253 -4.284812379 -60 1.329113 -1.187933758 -4.174347763 -61 1.339113 -1.146758731 -4.060145364 -62 1.349113 -1.106739116 -3.943456984 -63 1.359113 -1.067894341 -3.825338277 -64 1.369113 -1.030234146 -3.706675985 -65 1.379113 -0.993760148 -3.588211471 -66 1.389113 -0.958467191 -3.470561042 -67 1.399113 -0.924344507 -3.354233529 -68 1.409113 -0.891376713 -3.239645477 -69 1.419113 -0.859544667 -3.127134279 -70 1.429113 -0.8288262 -3.016969536 -71 1.439113 -0.799196744 -2.909362881 -72 1.449113 -0.77062987 -2.804476468 -73 1.459113 -0.743097743 -2.702430319 -74 1.469113 -0.716571512 -2.603308669 -75 1.479113 -0.691021639 -2.50716545 -76 1.489113 -0.666418178 -2.414029026 -77 1.499113 -0.642731011 -2.323906286 -78 1.509113 -0.619930042 -2.236786169 -79 1.519113 -0.597985364 -2.152642703 -80 1.529113 -0.576867392 -2.071437626 -81 1.539113 -0.556546977 -1.993122637 -82 1.549113 -0.536995493 -1.917641333 -83 1.559113 -0.518184914 -1.844930865 -84 1.569113 -0.500087866 -1.77492336 -85 1.579113 -0.482677675 -1.707547137 -86 1.589113 -0.4659284 -1.642727741 -87 1.599113 -0.449814852 -1.580388818 -88 1.609113 -0.434312613 -1.520452865 -89 1.619113 -0.419398045 -1.462841857 -90 1.629113 -0.405048287 -1.40747777 -91 1.639113 -0.391241258 -1.354283029 -92 1.649113 -0.377955651 -1.303180866 -93 1.659113 -0.365170918 -1.254095626 -94 1.669113 -0.352867263 -1.206953007 -95 1.679113 -0.341025625 -1.161680262 -96 1.689113 -0.329627662 -1.118206348 -97 1.699113 -0.318655733 -1.076462052 -98 1.709113 -0.30809288 -1.036380077 -99 1.719113 -0.297922808 -0.997895109 -100 1.729113 -0.288129866 -0.960943858 -101 1.739113 -0.278699023 -0.925465081 -102 1.749113 -0.269615853 -0.89139959 -103 1.759113 -0.260866511 -0.85869025 -104 1.769113 -0.252437712 -0.827281961 -105 1.779113 -0.244316712 -0.797121633 -106 1.789113 -0.23649129 -0.768158153 -107 1.799113 -0.228949724 -0.740342349 -108 1.809113 -0.221680775 -0.713626946 -109 1.819113 -0.214673669 -0.687966518 -110 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