diff --git a/examples/USER/openmp/CH.airebo b/examples/USER/openmp/CH.airebo new file mode 100644 index 0000000000..3be02a9d8c --- /dev/null +++ b/examples/USER/openmp/CH.airebo @@ -0,0 +1,37592 @@ +# AI-REBO Brenner/Stuart potential +# need to cite the appropriate papers here + +1.7 rcmin_CC +1.3 rcmin_CH +1.1 rcmin_HH +2.0 rcmax_CC +1.8 rcmax_CH +1.7 rcmax_HH +2.0 rcmaxp_CC +1.6 rcmaxp_CH +1.7 rcmaxp_HH +0.1 smin +2.0 Nmin +3.0 Nmax +3.2 NCmin +3.7 NCmax +0.31346 Q_CC +0.340776 Q_CH +0.370471 Q_HH +4.7465391 alpha_CC +4.1025498 alpha_CH +3.5362986 alpha_HH +10953.544 A_CC +149.94099 A_CH +32.817356 A_HH +12388.792 BIJc_CC1 +17.567065 BIJc_CC2 +30.714932 BIJc_CC3 +32.355187 BIJc_CH1 +0.0 BIJc_CH2 +0.0 BIJc_CH3 +29.632593 BIJc_HH1 +0.0 BIJc_HH2 +0.0 BIJc_HH3 +4.7204523 Beta_CC1 +1.4332132 Beta_CC2 +1.3826913 Beta_CC3 +1.4344581 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.7158922 Beta_HH1 +0.0 Beta_HH2 +0.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +3.4 rcLJmin_CC +3.025 rcLJmin_CH +2.65 rcLJmin_HH +3.816370964 rcLJmax_CC +3.395447696 rcLJmax_CH +2.974524428 rcLJmax_HH +0.77 bLJmin_CC +0.75 bLJmin_CH +0.32 bLJmin_HH +0.81 bLJmax_CC +0.9 bLJmax_CH +0.42 bLJmax_HH +0.00284 epsilon_CC +0.0020639767 epsilon_CH +0.0015 epsilon_HH +3.4 sigma_CC +3.025 sigma_CH +2.65 sigma_HH +0.3079 epsilonT_CCCC +0.1787 epsilonT_CCCH +0.125 epsilonT_HCCH + +# gC1 and gC2 + +5 +-1.0 +-0.6666666667 +-0.5 +-0.3333333333 +1.0 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 23.0108000000 + 54.9086400000 + 68.6124000000 + 34.7051520000 + 0.2718560918 + 0.4892740137 + -0.4328177539 + -0.5616817383 + 1.2708702246 + -0.0375008379 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 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CGCMM style. generated by VMD/TopoTools v1.1 on Fri May 28 12:03:20 EDT 2010 + 940 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + 2 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + -40.000412 39.999588 xlo xhi + -21.768009 38.231991 ylo yhi + -6.000000 6.000000 zlo zhi + + Masses + + 1 12.010000 # CA + 2 12.010000 # CF + + Atoms + +1 1 -18.723000 17.205002 -3.343000 # CA +2 1 -17.277000 17.205002 -3.343000 # CA +3 1 -16.830000 18.580002 -3.343000 # CA +4 1 -18.000000 19.430000 -3.343000 # CA +5 1 -19.170000 18.580002 -3.343000 # CA +6 1 -20.320999 18.954002 -2.595000 # CA +7 1 -19.434000 16.225998 -2.595000 # CA +8 1 -16.566000 16.225998 -2.595000 # CA +9 1 -15.679000 18.954002 -2.595000 # CA +10 1 -18.000000 20.639999 -2.595000 # CA +11 1 -15.396000 16.606003 -1.835000 # CA +12 1 -14.956000 17.959000 -1.835000 # CA +13 1 -15.679000 20.183998 -1.835000 # CA +14 1 -16.830000 21.019997 -1.835000 # CA +15 1 -19.170000 21.019997 -1.835000 # CA +16 1 -20.320999 20.183998 -1.835000 # CA +17 1 -21.044001 17.959000 -1.835000 # CA +18 1 -20.604000 16.606003 -1.835000 # CA +19 1 -18.711000 15.231003 -1.835000 # CA +20 1 -17.289000 15.231003 -1.835000 # CA +21 1 -19.434000 14.996002 -0.605000 # CA +22 1 -20.604000 15.846001 -0.605000 # CA +23 1 -16.566000 14.996002 -0.605000 # CA +24 1 -15.396000 15.846001 -0.605000 # CA +25 1 -14.509000 18.573997 -0.605000 # CA +26 1 -14.956000 19.948997 -0.605000 # CA +27 1 -17.277000 21.635002 -0.605000 # CA +28 1 -18.723000 21.635002 -0.605000 # CA +29 1 -21.044001 19.948997 -0.605000 # CA +30 1 -21.490999 18.573997 -0.605000 # CA +31 1 -18.723000 14.764999 0.605000 # CA +32 1 -17.277000 14.764999 0.605000 # CA +33 1 -14.956000 16.450996 0.605000 # CA +34 1 -14.509000 17.825996 0.605000 # CA +35 1 -15.396000 20.554001 0.605000 # CA +36 1 -16.566000 21.403999 0.605000 # CA +37 1 -20.604000 20.554001 0.605000 # CA +38 1 -19.434000 21.403999 0.605000 # CA +39 1 -21.044001 16.450996 0.605000 # CA +40 1 -21.490999 17.825996 0.605000 # CA +41 1 -16.830000 15.379997 1.835000 # CA +42 1 -15.679000 16.216003 1.835000 # CA +43 1 -20.320999 16.216003 1.835000 # CA +44 1 -19.170000 15.379997 1.835000 # CA +45 1 -21.044001 18.441002 1.835000 # CA +46 1 -20.604000 19.793999 1.835000 # CA +47 1 -18.711000 21.168999 1.835000 # CA +48 1 -17.289000 21.168999 1.835000 # CA +49 1 -14.956000 18.441002 1.835000 # CA +50 1 -15.396000 19.793999 1.835000 # CA +51 1 -18.000000 15.760002 2.596000 # CA +52 1 -20.320999 17.445999 2.596000 # CA +53 1 -19.434000 20.174004 2.596000 # CA +54 1 -16.566000 20.174004 2.596000 # CA +55 1 -15.679000 17.445999 2.596000 # CA +56 1 -18.723000 19.195000 3.344000 # CA +57 1 -17.277000 19.195000 3.344000 # CA +58 1 -16.830000 17.820000 3.344000 # CA +59 1 -18.000000 16.970001 3.344000 # CA +60 1 -19.170000 17.820000 3.344000 # CA +61 1 -6.723000 17.205002 -3.343000 # CA +62 1 -5.277000 17.205002 -3.343000 # CA +63 1 -4.830000 18.580002 -3.343000 # CA +64 1 -6.000000 19.430000 -3.343000 # CA +65 1 -7.170000 18.580002 -3.343000 # CA +66 1 -8.321000 18.954002 -2.595000 # CA +67 1 -7.434000 16.225998 -2.595000 # CA +68 1 -4.566000 16.225998 -2.595000 # CA +69 1 -3.679000 18.954002 -2.595000 # CA +70 1 -6.000000 20.639999 -2.595000 # CA +71 1 -3.396000 16.606003 -1.835000 # CA +72 1 -2.956000 17.959000 -1.835000 # CA +73 1 -3.679000 20.183998 -1.835000 # CA +74 1 -4.830000 21.019997 -1.835000 # CA +75 1 -7.170000 21.019997 -1.835000 # CA +76 1 -8.321000 20.183998 -1.835000 # CA +77 1 -9.044000 17.959000 -1.835000 # CA +78 1 -8.604000 16.606003 -1.835000 # CA +79 1 -6.711000 15.231003 -1.835000 # CA +80 1 -5.289000 15.231003 -1.835000 # CA +81 1 -7.434000 14.996002 -0.605000 # CA +82 1 -8.604000 15.846001 -0.605000 # CA +83 1 -4.566000 14.996002 -0.605000 # CA +84 1 -3.396000 15.846001 -0.605000 # CA +85 1 -2.509000 18.573997 -0.605000 # CA +86 1 -2.956000 19.948997 -0.605000 # CA +87 1 -5.277000 21.635002 -0.605000 # CA +88 1 -6.723000 21.635002 -0.605000 # CA +89 1 -9.044000 19.948997 -0.605000 # CA +90 1 -9.491000 18.573997 -0.605000 # CA +91 1 -6.723000 14.764999 0.605000 # CA +92 1 -5.277000 14.764999 0.605000 # CA +93 1 -2.956000 16.450996 0.605000 # CA +94 1 -2.509000 17.825996 0.605000 # CA +95 1 -3.396000 20.554001 0.605000 # CA +96 1 -4.566000 21.403999 0.605000 # CA +97 1 -8.604000 20.554001 0.605000 # CA +98 1 -7.434000 21.403999 0.605000 # CA +99 1 -9.044000 16.450996 0.605000 # CA +100 1 -9.491000 17.825996 0.605000 # CA +101 1 -4.830000 15.379997 1.835000 # CA +102 1 -3.679000 16.216003 1.835000 # CA +103 1 -8.321000 16.216003 1.835000 # CA +104 1 -7.170000 15.379997 1.835000 # CA +105 1 -9.044000 18.441002 1.835000 # CA +106 1 -8.604000 19.793999 1.835000 # CA +107 1 -6.711000 21.168999 1.835000 # CA +108 1 -5.289000 21.168999 1.835000 # CA +109 1 -2.956000 18.441002 1.835000 # CA +110 1 -3.396000 19.793999 1.835000 # CA +111 1 -6.000000 15.760002 2.596000 # CA +112 1 -8.321000 17.445999 2.596000 # CA +113 1 -7.434000 20.174004 2.596000 # CA +114 1 -4.566000 20.174004 2.596000 # CA +115 1 -3.679000 17.445999 2.596000 # CA +116 1 -6.723000 19.195000 3.344000 # CA +117 1 -5.277000 19.195000 3.344000 # CA +118 1 -4.830000 17.820000 3.344000 # CA +119 1 -6.000000 16.970001 3.344000 # CA +120 1 -7.170000 17.820000 3.344000 # CA +121 1 5.277000 17.205002 -3.343000 # CA +122 1 6.723000 17.205002 -3.343000 # CA +123 1 7.170000 18.580002 -3.343000 # CA +124 1 6.000000 19.430000 -3.343000 # CA +125 1 4.830000 18.580002 -3.343000 # CA +126 1 3.679000 18.954002 -2.595000 # CA +127 1 4.566000 16.225998 -2.595000 # CA +128 1 7.434000 16.225998 -2.595000 # CA +129 1 8.321000 18.954002 -2.595000 # CA +130 1 6.000000 20.639999 -2.595000 # CA +131 1 8.604000 16.606003 -1.835000 # CA +132 1 9.044000 17.959000 -1.835000 # CA +133 1 8.321000 20.183998 -1.835000 # CA +134 1 7.170000 21.019997 -1.835000 # CA +135 1 4.830000 21.019997 -1.835000 # CA +136 1 3.679000 20.183998 -1.835000 # CA +137 1 2.956000 17.959000 -1.835000 # CA +138 1 3.396000 16.606003 -1.835000 # CA +139 1 5.289000 15.231003 -1.835000 # CA +140 1 6.711000 15.231003 -1.835000 # CA +141 1 4.566000 14.996002 -0.605000 # CA +142 1 3.396000 15.846001 -0.605000 # CA +143 1 7.434000 14.996002 -0.605000 # CA +144 1 8.604000 15.846001 -0.605000 # CA +145 1 9.491000 18.573997 -0.605000 # CA +146 1 9.044000 19.948997 -0.605000 # CA +147 1 6.723000 21.635002 -0.605000 # CA +148 1 5.277000 21.635002 -0.605000 # CA +149 1 2.956000 19.948997 -0.605000 # CA +150 1 2.509000 18.573997 -0.605000 # CA +151 1 5.277000 14.764999 0.605000 # CA +152 1 6.723000 14.764999 0.605000 # CA +153 1 9.044000 16.450996 0.605000 # CA +154 1 9.491000 17.825996 0.605000 # CA +155 1 8.604000 20.554001 0.605000 # CA +156 1 7.434000 21.403999 0.605000 # CA +157 1 3.396000 20.554001 0.605000 # CA +158 1 4.566000 21.403999 0.605000 # CA +159 1 2.956000 16.450996 0.605000 # CA +160 1 2.509000 17.825996 0.605000 # CA +161 1 7.170000 15.379997 1.835000 # CA 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-2.595000 # CA +187 1 16.566000 16.225998 -2.595000 # CA +188 1 19.434000 16.225998 -2.595000 # CA +189 1 20.320999 18.954002 -2.595000 # CA +190 1 18.000000 20.639999 -2.595000 # CA +191 1 20.604000 16.606003 -1.835000 # CA +192 1 21.044001 17.959000 -1.835000 # CA +193 1 20.320999 20.183998 -1.835000 # CA +194 1 19.170000 21.019997 -1.835000 # CA +195 1 16.830000 21.019997 -1.835000 # CA +196 1 15.679000 20.183998 -1.835000 # CA +197 1 14.956000 17.959000 -1.835000 # CA +198 1 15.396000 16.606003 -1.835000 # CA +199 1 17.289000 15.231003 -1.835000 # CA +200 1 18.711000 15.231003 -1.835000 # CA +201 1 16.566000 14.996002 -0.605000 # CA +202 1 15.396000 15.846001 -0.605000 # CA +203 1 19.434000 14.996002 -0.605000 # CA +204 1 20.604000 15.846001 -0.605000 # CA +205 1 21.490999 18.573997 -0.605000 # CA +206 1 21.044001 19.948997 -0.605000 # CA +207 1 18.723000 21.635002 -0.605000 # CA +208 1 17.277000 21.635002 -0.605000 # CA +209 1 14.956000 19.948997 -0.605000 # CA +210 1 14.509000 18.573997 -0.605000 # CA +211 1 17.277000 14.764999 0.605000 # CA +212 1 18.723000 14.764999 0.605000 # CA +213 1 21.044001 16.450996 0.605000 # CA +214 1 21.490999 17.825996 0.605000 # CA +215 1 20.604000 20.554001 0.605000 # CA +216 1 19.434000 21.403999 0.605000 # CA +217 1 15.396000 20.554001 0.605000 # CA +218 1 16.566000 21.403999 0.605000 # CA +219 1 14.956000 16.450996 0.605000 # CA +220 1 14.509000 17.825996 0.605000 # CA +221 1 19.170000 15.379997 1.835000 # CA +222 1 20.320999 16.216003 1.835000 # CA +223 1 15.679000 16.216003 1.835000 # CA +224 1 16.830000 15.379997 1.835000 # CA +225 1 14.956000 18.441002 1.835000 # CA +226 1 15.396000 19.793999 1.835000 # CA +227 1 17.289000 21.168999 1.835000 # CA +228 1 18.711000 21.168999 1.835000 # CA +229 1 21.044001 18.441002 1.835000 # CA +230 1 20.604000 19.793999 1.835000 # CA +231 1 18.000000 15.760002 2.596000 # CA +232 1 15.679000 17.445999 2.596000 # CA +233 1 16.566000 20.174004 2.596000 # CA +234 1 19.434000 20.174004 2.596000 # CA +235 1 20.320999 17.445999 2.596000 # CA +236 1 17.277000 19.195000 3.344000 # CA +237 1 18.723000 19.195000 3.344000 # CA +238 1 19.170000 17.820000 3.344000 # CA +239 1 18.000000 16.970001 3.344000 # CA +240 1 16.830000 17.820000 3.344000 # CA +241 1 -19.026766 5.150200 0.463526 # CA +242 1 -18.758787 4.841286 1.816965 # CA +243 1 -17.418905 4.658928 2.243620 # CA +244 1 -17.150930 3.894150 3.402213 # CA +245 1 -21.438559 5.087921 0.923321 # CA +246 1 -21.170580 4.658928 2.243620 # CA +247 1 -19.830694 4.439056 2.652211 # CA +248 1 -19.562719 3.573494 3.737585 # CA +249 1 -18.222837 3.224075 4.042864 # CA +250 1 -17.954859 2.032341 4.754894 # CA +251 2 -23.850348 4.984665 1.375681 # CF +252 2 -23.582373 4.439056 2.652211 # CF +253 1 -22.242487 4.183441 3.039448 # CA +254 1 -21.974512 3.224075 4.042864 # CA +255 1 -20.634626 2.848701 4.315593 # CA +256 1 -20.366652 1.597931 4.917930 # CA +257 1 -19.026766 1.150658 5.041369 # CA +258 1 -18.758787 -0.231995 5.165811 # CA +259 1 -17.418905 -0.694122 5.124218 # CA +260 1 -17.150930 -2.032341 4.754894 # CA +261 2 -27.870001 5.171021 0.000000 # CF +262 2 -27.602026 4.984665 1.375681 # CF +263 2 -26.262140 4.841286 1.816965 # CF +264 2 -25.994162 4.183441 3.039448 # CF +265 2 -24.654280 3.894150 3.402213 # CF +266 2 -24.386301 2.848701 4.315593 # CF +267 2 -23.046419 2.450386 4.553575 # CF +268 1 -22.778440 1.150658 5.041369 # CA +269 1 -21.438559 0.694122 5.124218 # CA +270 1 -21.170580 -0.694122 5.124218 # CA +271 1 -19.830694 -1.150658 5.041369 # CA +272 1 -19.562719 -2.450386 4.553575 # CA +273 1 -18.222837 -2.848701 4.315593 # CA +274 1 -17.954859 -3.894142 3.402213 # CA +275 2 -27.066069 3.573494 3.737585 # CF +276 2 -26.798094 2.450386 4.553575 # CF +277 2 -25.458208 2.032341 4.754894 # CF +278 2 -25.190233 0.694122 5.124218 # CF +279 2 -23.850348 0.231995 5.165811 # CF +280 2 -23.582373 -1.150658 5.041369 # CF +281 1 -22.242487 -1.597931 4.917930 # CA +282 1 -21.974512 -2.848701 4.315593 # CA +283 1 -20.634626 -3.224075 4.042864 # CA +284 1 -20.366652 -4.183441 3.039448 # CA +285 1 -19.026766 -4.439056 2.652211 # CA +286 1 -18.758787 -4.984665 1.375681 # CA +287 1 -17.418905 -5.087921 0.923321 # CA +288 1 -17.150930 -5.150200 -0.463526 # CA +289 2 -27.870001 1.597931 4.917930 # CF +290 2 -27.602026 0.231995 5.165811 # CF +291 2 -26.262140 -0.231995 5.165811 # CF +292 2 -25.994162 -1.597931 4.917930 # CF +293 2 -24.654280 -2.032341 4.754894 # CF +294 2 -24.386301 -3.224075 4.042864 # CF +295 2 -23.046419 -3.573494 3.737585 # CF +296 1 -22.778440 -4.439056 2.652211 # CA +297 1 -21.438559 -4.658928 2.243620 # CA +298 1 -21.170580 -5.087921 0.923321 # CA +299 1 -19.830694 -5.150200 0.463526 # CA +300 1 -19.562719 -5.087921 -0.923321 # CA +301 1 -18.222837 -4.984665 -1.375681 # CA +302 1 -17.954859 -4.439056 -2.652211 # CA +303 2 -27.066069 -2.450386 4.553575 # CF +304 2 -26.798094 -3.573494 3.737585 # CF +305 2 -25.458208 -3.894142 3.402213 # CF +306 2 -25.190233 -4.658928 2.243620 # CF +307 2 -23.850348 -4.841286 1.816965 # CF +308 2 -23.582373 -5.150200 0.463526 # CF +309 1 -22.242487 -5.171021 0.000000 # CA +310 1 -21.974512 -4.984665 -1.375681 # CA +311 1 -20.634626 -4.841286 -1.816965 # CA +312 1 -20.366652 -4.183441 -3.039448 # CA +313 1 -19.026766 -3.894142 -3.402213 # CA +314 1 -18.758787 -2.848701 -4.315593 # CA +315 1 -17.418905 -2.450386 -4.553575 # CA +316 1 -17.150930 -1.150658 -5.041369 # CA +317 2 -27.870001 -4.183441 3.039448 # CF +318 2 -27.602026 -4.841286 1.816965 # CF +319 2 -26.262140 -4.984665 1.375681 # CF +320 2 -25.994162 -5.171021 0.000000 # CF +321 2 -24.654280 -5.150200 -0.463526 # CF +322 2 -24.386301 -4.841286 -1.816965 # CF +323 2 -23.046419 -4.658928 -2.243620 # CF +324 1 -22.778440 -3.894142 -3.402213 # CA +325 1 -21.438559 -3.573494 -3.737585 # CA +326 1 -21.170580 -2.450386 -4.553575 # CA +327 1 -19.830694 -2.032341 -4.754894 # CA +328 1 -19.562719 -0.694122 -5.124218 # CA +329 1 -18.222837 -0.231995 -5.165811 # CA +330 1 -17.954859 1.150658 -5.041369 # CA +331 2 -27.066069 -5.087921 -0.923321 # CF +332 2 -26.798094 -4.658928 -2.243620 # CF +333 2 -25.458208 -4.439056 -2.652211 # CF +334 2 -25.190233 -3.573494 -3.737585 # CF +335 2 -23.850348 -3.224075 -4.042864 # CF +336 2 -23.582373 -2.032341 -4.754894 # CF +337 1 -22.242487 -1.597931 -4.917930 # CA +338 1 -21.974512 -0.231995 -5.165811 # CA +339 1 -20.634626 0.231995 -5.165811 # CA +340 1 -20.366652 1.597931 -4.917930 # CA +341 1 -19.026766 2.032341 -4.754894 # CA +342 1 -18.758787 3.224075 -4.042864 # CA +343 1 -17.418905 3.573494 -3.737585 # CA +344 1 -17.150930 4.439056 -2.652211 # CA +345 2 -27.870001 -4.183441 -3.039448 # CF +346 2 -27.602026 -3.224075 -4.042864 # CF +347 2 -26.262140 -2.848701 -4.315593 # CF +348 2 -25.994162 -1.597931 -4.917930 # CF +349 2 -24.654280 -1.150658 -5.041369 # CF +350 2 -24.386301 0.231995 -5.165811 # CF +351 2 -23.046419 0.694122 -5.124218 # CF +352 1 -22.778440 2.032341 -4.754894 # CA +353 1 -21.438559 2.450386 -4.553575 # CA +354 1 -21.170580 3.573494 -3.737585 # CA +355 1 -19.830694 3.894150 -3.402213 # CA +356 1 -19.562719 4.658928 -2.243620 # CA +357 1 -18.222837 4.841286 -1.816965 # CA +358 1 -17.954859 5.150200 -0.463526 # CA +359 2 -27.066069 -0.694122 -5.124218 # CF +360 2 -26.798094 0.694122 -5.124218 # CF +361 2 -25.458208 1.150658 -5.041369 # CF +362 2 -25.190233 2.450386 -4.553575 # CF +363 2 -23.850348 2.848701 -4.315593 # CF +364 2 -23.582373 3.894150 -3.402213 # CF +365 1 -22.242487 4.183441 -3.039448 # CA +366 1 -21.974512 4.841286 -1.816965 # CA +367 1 -20.634626 4.984665 -1.375681 # CA +368 1 -20.366652 5.171021 0.000000 # CA +369 2 -27.870001 1.597931 -4.917930 # CF +370 2 -27.602026 2.848701 -4.315593 # CF +371 2 -26.262140 3.224075 -4.042864 # CF +372 2 -25.994162 4.183441 -3.039448 # CF +373 2 -24.654280 4.439056 -2.652211 # CF +374 2 -24.386301 4.984665 -1.375681 # CF +375 2 -23.046419 5.087921 -0.923321 # CF +376 1 -22.778440 5.150200 0.463526 # CA +377 2 -27.066069 4.658928 -2.243620 # CF +378 2 -26.798094 5.087921 -0.923321 # CF +379 2 -25.458208 5.150200 -0.463526 # CF +380 2 -25.190233 5.087921 0.923321 # CF +381 1 -7.771739 5.150200 0.463526 # CA +382 1 -7.503762 4.841286 1.816965 # CA +383 1 -6.163879 4.658928 2.243620 # CA +384 1 -5.895902 3.894150 3.402213 # CA +385 1 -10.183530 5.087921 0.923321 # CA +386 1 -9.915555 4.658928 2.243620 # CA +387 1 -8.575669 4.439056 2.652211 # CA +388 1 -8.307693 3.573494 3.737585 # CA +389 1 -6.967809 3.224075 4.042864 # CA +390 1 -6.699832 2.032341 4.754894 # CA +391 1 -12.595323 4.984665 1.375681 # CA +392 1 -12.327344 4.439056 2.652211 # CA +393 1 -10.987462 4.183441 3.039448 # CA +394 1 -10.719482 3.224075 4.042864 # CA +395 1 -9.379600 2.848701 4.315593 # CA +396 1 -9.111623 1.597931 4.917930 # CA +397 1 -7.771739 1.150658 5.041369 # CA +398 1 -7.503762 -0.231995 5.165811 # CA +399 1 -6.163879 -0.694122 5.124218 # CA +400 1 -5.895902 -2.032341 4.754894 # CA +401 1 -16.614973 5.171021 0.000000 # CA 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-7.503762 -4.984665 1.375681 # CA +427 1 -6.163879 -5.087921 0.923321 # CA +428 1 -5.895902 -5.150200 -0.463526 # CA +429 1 -16.614973 1.597931 4.917930 # CA +430 1 -16.346998 0.231995 5.165811 # CA +431 1 -15.007112 -0.231995 5.165811 # CA +432 1 -14.739137 -1.597931 4.917930 # CA +433 1 -13.399251 -2.032341 4.754894 # CA +434 1 -13.131276 -3.224075 4.042864 # CA +435 1 -11.791390 -3.573494 3.737585 # CA +436 1 -11.523412 -4.439056 2.652211 # CA +437 1 -10.183530 -4.658928 2.243620 # CA +438 1 -9.915555 -5.087921 0.923321 # CA +439 1 -8.575669 -5.150200 0.463526 # CA +440 1 -8.307693 -5.087921 -0.923321 # CA +441 1 -6.967809 -4.984665 -1.375681 # CA +442 1 -6.699832 -4.439056 -2.652211 # CA +443 1 -15.811044 -2.450386 4.553575 # CA +444 1 -15.543065 -3.573494 3.737585 # CA +445 1 -14.203183 -3.894142 3.402213 # CA +446 1 -13.935205 -4.658928 2.243620 # CA +447 1 -12.595323 -4.841286 1.816965 # CA +448 1 -12.327344 -5.150200 0.463526 # CA +449 1 -10.987462 -5.171021 0.000000 # CA +450 1 -10.719482 -4.984665 -1.375681 # CA +451 1 -9.379600 -4.841286 -1.816965 # CA +452 1 -9.111623 -4.183441 -3.039448 # CA +453 1 -7.771739 -3.894142 -3.402213 # CA +454 1 -7.503762 -2.848701 -4.315593 # CA +455 1 -6.163879 -2.450386 -4.553575 # CA +456 1 -5.895902 -1.150658 -5.041369 # CA +457 1 -16.614973 -4.183441 3.039448 # CA +458 1 -16.346998 -4.841286 1.816965 # CA +459 1 -15.007112 -4.984665 1.375681 # CA +460 1 -14.739137 -5.171021 0.000000 # CA +461 1 -13.399251 -5.150200 -0.463526 # CA +462 1 -13.131276 -4.841286 -1.816965 # CA +463 1 -11.791390 -4.658928 -2.243620 # CA +464 1 -11.523412 -3.894142 -3.402213 # CA +465 1 -10.183530 -3.573494 -3.737585 # CA +466 1 -9.915555 -2.450386 -4.553575 # CA +467 1 -8.575669 -2.032341 -4.754894 # CA +468 1 -8.307693 -0.694122 -5.124218 # CA +469 1 -6.967809 -0.231995 -5.165811 # CA +470 1 -6.699832 1.150658 -5.041369 # CA +471 1 -15.811044 -5.087921 -0.923321 # CA +472 1 -15.543065 -4.658928 -2.243620 # CA +473 1 -14.203183 -4.439056 -2.652211 # CA +474 1 -13.935205 -3.573494 -3.737585 # CA +475 1 -12.595323 -3.224075 -4.042864 # CA +476 1 -12.327344 -2.032341 -4.754894 # CA +477 1 -10.987462 -1.597931 -4.917930 # CA +478 1 -10.719482 -0.231995 -5.165811 # CA +479 1 -9.379600 0.231995 -5.165811 # CA +480 1 -9.111623 1.597931 -4.917930 # CA +481 1 -7.771739 2.032341 -4.754894 # CA +482 1 -7.503762 3.224075 -4.042864 # CA +483 1 -6.163879 3.573494 -3.737585 # CA +484 1 -5.895902 4.439056 -2.652211 # CA +485 1 -16.614973 -4.183441 -3.039448 # CA +486 1 -16.346998 -3.224075 -4.042864 # CA +487 1 -15.007112 -2.848701 -4.315593 # CA +488 1 -14.739137 -1.597931 -4.917930 # CA +489 1 -13.399251 -1.150658 -5.041369 # CA +490 1 -13.131276 0.231995 -5.165811 # CA +491 1 -11.791390 0.694122 -5.124218 # CA +492 1 -11.523412 2.032341 -4.754894 # CA +493 1 -10.183530 2.450386 -4.553575 # CA +494 1 -9.915555 3.573494 -3.737585 # CA +495 1 -8.575669 3.894150 -3.402213 # CA +496 1 -8.307693 4.658928 -2.243620 # CA +497 1 -6.967809 4.841286 -1.816965 # CA +498 1 -6.699832 5.150200 -0.463526 # CA +499 1 -15.811044 -0.694122 -5.124218 # CA +500 1 -15.543065 0.694122 -5.124218 # CA +501 1 -14.203183 1.150658 -5.041369 # CA +502 1 -13.935205 2.450386 -4.553575 # CA +503 1 -12.595323 2.848701 -4.315593 # CA +504 1 -12.327344 3.894150 -3.402213 # CA +505 1 -10.987462 4.183441 -3.039448 # CA +506 1 -10.719482 4.841286 -1.816965 # CA +507 1 -9.379600 4.984665 -1.375681 # CA +508 1 -9.111623 5.171021 0.000000 # CA +509 1 -16.614973 1.597931 -4.917930 # CA +510 1 -16.346998 2.848701 -4.315593 # CA +511 1 -15.007112 3.224075 -4.042864 # CA +512 1 -14.739137 4.183441 -3.039448 # CA +513 1 -13.399251 4.439056 -2.652211 # CA +514 1 -13.131276 4.984665 -1.375681 # CA +515 1 -11.791390 5.087921 -0.923321 # CA +516 1 -11.523412 5.150200 0.463526 # CA +517 1 -15.811044 4.658928 -2.243620 # CA +518 1 -15.543065 5.087921 -0.923321 # CA +519 1 -14.203183 5.150200 -0.463526 # CA +520 1 -13.935205 5.087921 0.923321 # CA +521 1 3.483287 5.150200 0.463526 # CA +522 1 3.751262 4.841286 1.816965 # CA +523 1 5.091147 4.658928 2.243620 # CA +524 1 5.359126 3.894150 3.402213 # CA +525 1 1.071498 5.087921 0.923321 # CA +526 1 1.339473 4.658928 2.243620 # CA +527 1 2.679355 4.439056 2.652211 # CA +528 1 2.947333 3.573494 3.737585 # CA +529 1 4.287219 3.224075 4.042864 # CA +530 1 4.555194 2.032341 4.754894 # CA +531 1 -1.340295 4.984665 1.375681 # CA +532 1 -1.072318 4.439056 2.652211 # CA +533 1 0.267566 4.183441 3.039448 # CA +534 1 0.535540 3.224075 4.042864 # CA +535 1 1.875426 2.848701 4.315593 # CA +536 1 2.143405 1.597931 4.917930 # CA +537 1 3.483287 1.150658 5.041369 # CA +538 1 3.751262 -0.231995 5.165811 # CA +539 1 5.091147 -0.694122 5.124218 # CA +540 1 5.359126 -2.032341 4.754894 # CA +541 1 -5.359948 5.171021 0.000000 # CA +542 1 -5.091972 4.984665 1.375681 # CA +543 1 -3.752088 4.841286 1.816965 # CA +544 1 -3.484111 4.183441 3.039448 # CA +545 1 -2.144225 3.894150 3.402213 # CA +546 1 -1.876248 2.848701 4.315593 # CA +547 1 -0.536367 2.450386 4.553575 # CA +548 1 -0.268388 1.150658 5.041369 # CA +549 1 1.071498 0.694122 5.124218 # CA +550 1 1.339473 -0.694122 5.124218 # CA +551 1 2.679355 -1.150658 5.041369 # CA +552 1 2.947333 -2.450386 4.553575 # CA +553 1 4.287219 -2.848701 4.315593 # CA +554 1 4.555194 -3.894142 3.402213 # CA +555 1 -4.556018 3.573494 3.737585 # CA +556 1 -4.288041 2.450386 4.553575 # CA +557 1 -2.948157 2.032341 4.754894 # CA +558 1 -2.680181 0.694122 5.124218 # CA +559 1 -1.340295 0.231995 5.165811 # CA +560 1 -1.072318 -1.150658 5.041369 # CA +561 1 0.267566 -1.597931 4.917930 # CA +562 1 0.535540 -2.848701 4.315593 # CA +563 1 1.875426 -3.224075 4.042864 # CA +564 1 2.143405 -4.183441 3.039448 # CA +565 1 3.483287 -4.439056 2.652211 # CA +566 1 3.751262 -4.984665 1.375681 # CA +567 1 5.091147 -5.087921 0.923321 # CA +568 1 5.359126 -5.150200 -0.463526 # CA +569 1 -5.359948 1.597931 4.917930 # CA +570 1 -5.091972 0.231995 5.165811 # CA +571 1 -3.752088 -0.231995 5.165811 # CA +572 1 -3.484111 -1.597931 4.917930 # CA +573 1 -2.144225 -2.032341 4.754894 # CA +574 1 -1.876248 -3.224075 4.042864 # CA +575 1 -0.536367 -3.573494 3.737585 # CA +576 1 -0.268388 -4.439056 2.652211 # CA +577 1 1.071498 -4.658928 2.243620 # CA +578 1 1.339473 -5.087921 0.923321 # CA +579 1 2.679355 -5.150200 0.463526 # CA +580 1 2.947333 -5.087921 -0.923321 # CA +581 1 4.287219 -4.984665 -1.375681 # CA +582 1 4.555194 -4.439056 -2.652211 # CA +583 1 -4.556018 -2.450386 4.553575 # CA +584 1 -4.288041 -3.573494 3.737585 # CA +585 1 -2.948157 -3.894142 3.402213 # CA +586 1 -2.680181 -4.658928 2.243620 # CA +587 1 -1.340295 -4.841286 1.816965 # CA +588 1 -1.072318 -5.150200 0.463526 # CA +589 1 0.267566 -5.171021 0.000000 # CA +590 1 0.535540 -4.984665 -1.375681 # CA +591 1 1.875426 -4.841286 -1.816965 # CA +592 1 2.143405 -4.183441 -3.039448 # CA +593 1 3.483287 -3.894142 -3.402213 # CA +594 1 3.751262 -2.848701 -4.315593 # CA +595 1 5.091147 -2.450386 -4.553575 # CA +596 1 5.359126 -1.150658 -5.041369 # CA +597 1 -5.359948 -4.183441 3.039448 # CA +598 1 -5.091972 -4.841286 1.816965 # CA +599 1 -3.752088 -4.984665 1.375681 # CA +600 1 -3.484111 -5.171021 0.000000 # CA +601 1 -2.144225 -5.150200 -0.463526 # CA +602 1 -1.876248 -4.841286 -1.816965 # CA +603 1 -0.536367 -4.658928 -2.243620 # CA +604 1 -0.268388 -3.894142 -3.402213 # CA +605 1 1.071498 -3.573494 -3.737585 # CA +606 1 1.339473 -2.450386 -4.553575 # CA +607 1 2.679355 -2.032341 -4.754894 # CA +608 1 2.947333 -0.694122 -5.124218 # CA +609 1 4.287219 -0.231995 -5.165811 # CA +610 1 4.555194 1.150658 -5.041369 # CA +611 1 -4.556018 -5.087921 -0.923321 # CA +612 1 -4.288041 -4.658928 -2.243620 # CA +613 1 -2.948157 -4.439056 -2.652211 # CA +614 1 -2.680181 -3.573494 -3.737585 # CA +615 1 -1.340295 -3.224075 -4.042864 # CA +616 1 -1.072318 -2.032341 -4.754894 # CA +617 1 0.267566 -1.597931 -4.917930 # CA +618 1 0.535540 -0.231995 -5.165811 # CA +619 1 1.875426 0.231995 -5.165811 # CA +620 1 2.143405 1.597931 -4.917930 # CA +621 1 3.483287 2.032341 -4.754894 # CA +622 1 3.751262 3.224075 -4.042864 # CA +623 1 5.091147 3.573494 -3.737585 # CA +624 1 5.359126 4.439056 -2.652211 # CA +625 1 -5.359948 -4.183441 -3.039448 # CA +626 1 -5.091972 -3.224075 -4.042864 # CA +627 1 -3.752088 -2.848701 -4.315593 # CA +628 1 -3.484111 -1.597931 -4.917930 # CA +629 1 -2.144225 -1.150658 -5.041369 # CA +630 1 -1.876248 0.231995 -5.165811 # CA +631 1 -0.536367 0.694122 -5.124218 # CA +632 1 -0.268388 2.032341 -4.754894 # CA +633 1 1.071498 2.450386 -4.553575 # CA +634 1 1.339473 3.573494 -3.737585 # CA +635 1 2.679355 3.894150 -3.402213 # CA +636 1 2.947333 4.658928 -2.243620 # CA +637 1 4.287219 4.841286 -1.816965 # CA +638 1 4.555194 5.150200 -0.463526 # CA +639 1 -4.556018 -0.694122 -5.124218 # CA +640 1 -4.288041 0.694122 -5.124218 # CA +641 1 -2.948157 1.150658 -5.041369 # CA +642 1 -2.680181 2.450386 -4.553575 # CA +643 1 -1.340295 2.848701 -4.315593 # CA +644 1 -1.072318 3.894150 -3.402213 # CA +645 1 0.267566 4.183441 -3.039448 # CA +646 1 0.535540 4.841286 -1.816965 # CA +647 1 1.875426 4.984665 -1.375681 # CA +648 1 2.143405 5.171021 0.000000 # CA +649 1 -5.359948 1.597931 -4.917930 # CA +650 1 -5.091972 2.848701 -4.315593 # CA +651 1 -3.752088 3.224075 -4.042864 # CA +652 1 -3.484111 4.183441 -3.039448 # CA +653 1 -2.144225 4.439056 -2.652211 # CA +654 1 -1.876248 4.984665 -1.375681 # CA +655 1 -0.536367 5.087921 -0.923321 # CA +656 1 -0.268388 5.150200 0.463526 # CA +657 1 -4.556018 4.658928 -2.243620 # CA +658 1 -4.288041 5.087921 -0.923321 # CA +659 1 -2.948157 5.150200 -0.463526 # CA +660 1 -2.680181 5.087921 0.923321 # CA +661 1 14.738316 5.150200 0.463526 # CA +662 1 15.006289 4.841286 1.816965 # CA +663 1 16.346174 4.658928 2.243620 # CA +664 1 16.614149 3.894150 3.402213 # CA +665 1 12.326522 5.087921 0.923321 # CA +666 1 12.594497 4.658928 2.243620 # CA +667 1 13.934382 4.439056 2.652211 # CA +668 1 14.202361 3.573494 3.737585 # CA +669 1 15.542243 3.224075 4.042864 # CA +670 1 15.810222 2.032341 4.754894 # CA +671 1 9.914729 4.984665 1.375681 # CA +672 1 10.182708 4.439056 2.652211 # CA +673 1 11.522590 4.183441 3.039448 # CA +674 1 11.790568 3.224075 4.042864 # CA +675 1 13.130454 2.848701 4.315593 # CA +676 1 13.398429 1.597931 4.917930 # CA +677 1 14.738316 1.150658 5.041369 # CA +678 1 15.006289 -0.231995 5.165811 # CA +679 1 16.346174 -0.694122 5.124218 # CA +680 1 16.614149 -2.032341 4.754894 # CA +681 1 5.895079 5.171021 0.000000 # CA +682 1 6.163054 4.984665 1.375681 # CA +683 1 7.502940 4.841286 1.816965 # CA +684 1 7.770915 4.183441 3.039448 # CA +685 1 9.110801 3.894150 3.402213 # CA +686 1 9.378775 2.848701 4.315593 # CA +687 1 10.718661 2.450386 4.553575 # CA +688 1 10.986636 1.150658 5.041369 # CA +689 1 12.326522 0.694122 5.124218 # CA +690 1 12.594497 -0.694122 5.124218 # CA +691 1 13.934382 -1.150658 5.041369 # CA +692 1 14.202361 -2.450386 4.553575 # CA +693 1 15.542243 -2.848701 4.315593 # CA +694 1 15.810222 -3.894142 3.402213 # CA +695 1 6.699008 3.573494 3.737585 # CA +696 1 6.966987 2.450386 4.553575 # CA +697 1 8.306869 2.032341 4.754894 # CA +698 1 8.574847 0.694122 5.124218 # CA +699 1 9.914729 0.231995 5.165811 # CA +700 1 10.182708 -1.150658 5.041369 # CA +701 1 11.522590 -1.597931 4.917930 # CA +702 1 11.790568 -2.848701 4.315593 # CA +703 1 13.130454 -3.224075 4.042864 # CA +704 1 13.398429 -4.183441 3.039448 # CA +705 1 14.738316 -4.439056 2.652211 # CA +706 1 15.006289 -4.984665 1.375681 # CA +707 1 16.346174 -5.087921 0.923321 # CA +708 1 16.614149 -5.150200 -0.463526 # CA +709 1 5.895079 1.597931 4.917930 # CA +710 1 6.163054 0.231995 5.165811 # CA +711 1 7.502940 -0.231995 5.165811 # CA +712 1 7.770915 -1.597931 4.917930 # CA +713 1 9.110801 -2.032341 4.754894 # CA +714 1 9.378775 -3.224075 4.042864 # CA +715 1 10.718661 -3.573494 3.737585 # CA +716 1 10.986636 -4.439056 2.652211 # CA +717 1 12.326522 -4.658928 2.243620 # CA +718 1 12.594497 -5.087921 0.923321 # CA +719 1 13.934382 -5.150200 0.463526 # CA +720 1 14.202361 -5.087921 -0.923321 # CA +721 1 15.542243 -4.984665 -1.375681 # CA +722 1 15.810222 -4.439056 -2.652211 # CA +723 1 6.699008 -2.450386 4.553575 # CA +724 1 6.966987 -3.573494 3.737585 # CA +725 1 8.306869 -3.894142 3.402213 # CA +726 1 8.574847 -4.658928 2.243620 # CA +727 1 9.914729 -4.841286 1.816965 # CA +728 1 10.182708 -5.150200 0.463526 # CA +729 1 11.522590 -5.171021 0.000000 # CA +730 1 11.790568 -4.984665 -1.375681 # CA +731 1 13.130454 -4.841286 -1.816965 # CA +732 1 13.398429 -4.183441 -3.039448 # CA +733 1 14.738316 -3.894142 -3.402213 # CA +734 1 15.006289 -2.848701 -4.315593 # CA +735 1 16.346174 -2.450386 -4.553575 # CA +736 1 16.614149 -1.150658 -5.041369 # CA +737 1 5.895079 -4.183441 3.039448 # CA +738 1 6.163054 -4.841286 1.816965 # CA +739 1 7.502940 -4.984665 1.375681 # CA +740 1 7.770915 -5.171021 0.000000 # CA +741 1 9.110801 -5.150200 -0.463526 # CA +742 1 9.378775 -4.841286 -1.816965 # CA +743 1 10.718661 -4.658928 -2.243620 # CA +744 1 10.986636 -3.894142 -3.402213 # CA +745 1 12.326522 -3.573494 -3.737585 # CA +746 1 12.594497 -2.450386 -4.553575 # CA +747 1 13.934382 -2.032341 -4.754894 # CA +748 1 14.202361 -0.694122 -5.124218 # CA +749 1 15.542243 -0.231995 -5.165811 # CA +750 1 15.810222 1.150658 -5.041369 # CA +751 1 6.699008 -5.087921 -0.923321 # CA +752 1 6.966987 -4.658928 -2.243620 # CA +753 1 8.306869 -4.439056 -2.652211 # CA +754 1 8.574847 -3.573494 -3.737585 # CA +755 1 9.914729 -3.224075 -4.042864 # CA +756 1 10.182708 -2.032341 -4.754894 # CA +757 1 11.522590 -1.597931 -4.917930 # CA +758 1 11.790568 -0.231995 -5.165811 # CA +759 1 13.130454 0.231995 -5.165811 # CA +760 1 13.398429 1.597931 -4.917930 # CA +761 1 14.738316 2.032341 -4.754894 # CA +762 1 15.006289 3.224075 -4.042864 # CA +763 1 16.346174 3.573494 -3.737585 # CA +764 1 16.614149 4.439056 -2.652211 # CA +765 1 5.895079 -4.183441 -3.039448 # CA +766 1 6.163054 -3.224075 -4.042864 # CA +767 1 7.502940 -2.848701 -4.315593 # CA +768 1 7.770915 -1.597931 -4.917930 # CA +769 1 9.110801 -1.150658 -5.041369 # CA +770 1 9.378775 0.231995 -5.165811 # CA +771 1 10.718661 0.694122 -5.124218 # CA +772 1 10.986636 2.032341 -4.754894 # CA +773 1 12.326522 2.450386 -4.553575 # CA +774 1 12.594497 3.573494 -3.737585 # CA +775 1 13.934382 3.894150 -3.402213 # CA +776 1 14.202361 4.658928 -2.243620 # CA +777 1 15.542243 4.841286 -1.816965 # CA +778 1 15.810222 5.150200 -0.463526 # CA +779 1 6.699008 -0.694122 -5.124218 # CA +780 1 6.966987 0.694122 -5.124218 # CA +781 1 8.306869 1.150658 -5.041369 # CA +782 1 8.574847 2.450386 -4.553575 # CA +783 1 9.914729 2.848701 -4.315593 # CA +784 1 10.182708 3.894150 -3.402213 # CA +785 1 11.522590 4.183441 -3.039448 # CA +786 1 11.790568 4.841286 -1.816965 # CA +787 1 13.130454 4.984665 -1.375681 # CA +788 1 13.398429 5.171021 0.000000 # CA +789 1 5.895079 1.597931 -4.917930 # CA +790 1 6.163054 2.848701 -4.315593 # CA +791 1 7.502940 3.224075 -4.042864 # CA +792 1 7.770915 4.183441 -3.039448 # CA +793 1 9.110801 4.439056 -2.652211 # CA +794 1 9.378775 4.984665 -1.375681 # CA +795 1 10.718661 5.087921 -0.923321 # CA +796 1 10.986636 5.150200 0.463526 # CA +797 1 6.699008 4.658928 -2.243620 # CA +798 1 6.966987 5.087921 -0.923321 # CA +799 1 8.306869 5.150200 -0.463526 # CA +800 1 8.574847 5.087921 0.923321 # CA +801 1 25.993338 5.150200 0.463526 # CA +802 1 26.261316 4.841286 1.816965 # CA +803 1 27.601198 4.658928 2.243620 # CA +804 1 27.869177 3.894150 3.402213 # CA +805 1 23.581549 5.087921 0.923321 # CA +806 1 23.849524 4.658928 2.243620 # CA +807 1 25.189409 4.439056 2.652211 # CA +808 1 25.457384 3.573494 3.737585 # CA +809 1 26.797270 3.224075 4.042864 # CA +810 1 27.065245 2.032341 4.754894 # CA +811 1 21.169756 4.984665 1.375681 # CA +812 1 21.437731 4.439056 2.652211 # CA +813 1 22.777617 4.183441 3.039448 # CA +814 1 23.045595 3.224075 4.042864 # CA +815 1 24.385477 2.848701 4.315593 # CA +816 1 24.653456 1.597931 4.917930 # CA +817 1 25.993338 1.150658 5.041369 # CA +818 1 26.261316 -0.231995 5.165811 # CA +819 1 27.601198 -0.694122 5.124218 # CA +820 1 27.869177 -2.032341 4.754894 # CA +821 1 17.150103 5.171021 0.000000 # CA +822 1 17.418081 4.984665 1.375681 # CA +823 1 18.757963 4.841286 1.816965 # CA +824 1 19.025942 4.183441 3.039448 # CA +825 1 20.365824 3.894150 3.402213 # CA +826 1 20.633802 2.848701 4.315593 # CA +827 1 21.973684 2.450386 4.553575 # CA +828 1 22.241663 1.150658 5.041369 # CA +829 1 23.581549 0.694122 5.124218 # CA +830 1 23.849524 -0.694122 5.124218 # CA +831 1 25.189409 -1.150658 5.041369 # CA +832 1 25.457384 -2.450386 4.553575 # CA +833 1 26.797270 -2.848701 4.315593 # CA +834 1 27.065245 -3.894142 3.402213 # CA +835 1 17.954035 3.573494 3.737585 # CA +836 1 18.222010 2.450386 4.553575 # CA +837 1 19.561895 2.032341 4.754894 # CA +838 1 19.829870 0.694122 5.124218 # CA +839 1 21.169756 0.231995 5.165811 # CA +840 1 21.437731 -1.150658 5.041369 # CA +841 1 22.777617 -1.597931 4.917930 # CA +842 1 23.045595 -2.848701 4.315593 # CA +843 1 24.385477 -3.224075 4.042864 # CA +844 1 24.653456 -4.183441 3.039448 # CA +845 1 25.993338 -4.439056 2.652211 # CA +846 1 26.261316 -4.984665 1.375681 # CA +847 1 27.601198 -5.087921 0.923321 # CA +848 1 27.869177 -5.150200 -0.463526 # CA +849 1 17.150103 1.597931 4.917930 # CA +850 1 17.418081 0.231995 5.165811 # CA +851 1 18.757963 -0.231995 5.165811 # CA +852 1 19.025942 -1.597931 4.917930 # CA +853 1 20.365824 -2.032341 4.754894 # CA +854 1 20.633802 -3.224075 4.042864 # CA +855 1 21.973684 -3.573494 3.737585 # CA +856 1 22.241663 -4.439056 2.652211 # CA +857 1 23.581549 -4.658928 2.243620 # CA +858 1 23.849524 -5.087921 0.923321 # CA +859 1 25.189409 -5.150200 0.463526 # CA +860 1 25.457384 -5.087921 -0.923321 # CA +861 1 26.797270 -4.984665 -1.375681 # CA +862 1 27.065245 -4.439056 -2.652211 # CA +863 1 17.954035 -2.450386 4.553575 # CA +864 1 18.222010 -3.573494 3.737585 # CA +865 1 19.561895 -3.894142 3.402213 # CA +866 1 19.829870 -4.658928 2.243620 # CA +867 1 21.169756 -4.841286 1.816965 # CA +868 1 21.437731 -5.150200 0.463526 # CA +869 1 22.777617 -5.171021 0.000000 # CA +870 1 23.045595 -4.984665 -1.375681 # CA +871 1 24.385477 -4.841286 -1.816965 # CA +872 1 24.653456 -4.183441 -3.039448 # CA +873 1 25.993338 -3.894142 -3.402213 # CA +874 1 26.261316 -2.848701 -4.315593 # CA +875 1 27.601198 -2.450386 -4.553575 # CA +876 1 27.869177 -1.150658 -5.041369 # CA +877 1 17.150103 -4.183441 3.039448 # CA +878 1 17.418081 -4.841286 1.816965 # CA +879 1 18.757963 -4.984665 1.375681 # CA +880 1 19.025942 -5.171021 0.000000 # CA +881 1 20.365824 -5.150200 -0.463526 # CA +882 1 20.633802 -4.841286 -1.816965 # CA +883 1 21.973684 -4.658928 -2.243620 # CA +884 1 22.241663 -3.894142 -3.402213 # CA +885 1 23.581549 -3.573494 -3.737585 # CA +886 1 23.849524 -2.450386 -4.553575 # CA +887 1 25.189409 -2.032341 -4.754894 # CA +888 1 25.457384 -0.694122 -5.124218 # CA +889 1 26.797270 -0.231995 -5.165811 # CA +890 1 27.065245 1.150658 -5.041369 # CA +891 1 17.954035 -5.087921 -0.923321 # CA +892 1 18.222010 -4.658928 -2.243620 # CA +893 1 19.561895 -4.439056 -2.652211 # CA +894 1 19.829870 -3.573494 -3.737585 # CA +895 1 21.169756 -3.224075 -4.042864 # CA +896 1 21.437731 -2.032341 -4.754894 # CA +897 1 22.777617 -1.597931 -4.917930 # CA +898 1 23.045595 -0.231995 -5.165811 # CA +899 1 24.385477 0.231995 -5.165811 # CA +900 1 24.653456 1.597931 -4.917930 # CA +901 1 25.993338 2.032341 -4.754894 # CA +902 1 26.261316 3.224075 -4.042864 # CA +903 1 27.601198 3.573494 -3.737585 # CA +904 1 27.869177 4.439056 -2.652211 # CA +905 1 17.150103 -4.183441 -3.039448 # CA +906 1 17.418081 -3.224075 -4.042864 # CA +907 1 18.757963 -2.848701 -4.315593 # CA +908 1 19.025942 -1.597931 -4.917930 # CA +909 1 20.365824 -1.150658 -5.041369 # CA +910 1 20.633802 0.231995 -5.165811 # CA +911 1 21.973684 0.694122 -5.124218 # CA +912 1 22.241663 2.032341 -4.754894 # CA +913 1 23.581549 2.450386 -4.553575 # CA +914 1 23.849524 3.573494 -3.737585 # CA +915 1 25.189409 3.894150 -3.402213 # CA +916 1 25.457384 4.658928 -2.243620 # CA +917 1 26.797270 4.841286 -1.816965 # CA +918 1 27.065245 5.150200 -0.463526 # CA +919 1 17.954035 -0.694122 -5.124218 # CA +920 1 18.222010 0.694122 -5.124218 # CA +921 1 19.561895 1.150658 -5.041369 # CA +922 1 19.829870 2.450386 -4.553575 # CA +923 1 21.169756 2.848701 -4.315593 # CA +924 1 21.437731 3.894150 -3.402213 # CA +925 1 22.777617 4.183441 -3.039448 # CA +926 1 23.045595 4.841286 -1.816965 # CA +927 1 24.385477 4.984665 -1.375681 # CA +928 1 24.653456 5.171021 0.000000 # CA +929 1 17.150103 1.597931 -4.917930 # CA +930 1 17.418081 2.848701 -4.315593 # CA +931 1 18.757963 3.224075 -4.042864 # CA +932 1 19.025942 4.183441 -3.039448 # CA +933 1 20.365824 4.439056 -2.652211 # CA +934 1 20.633802 4.984665 -1.375681 # CA +935 1 21.973684 5.087921 -0.923321 # CA +936 1 22.241663 5.150200 0.463526 # CA +937 1 17.954035 4.658928 -2.243620 # CA +938 1 18.222010 5.087921 -0.923321 # CA +939 1 19.561895 5.150200 -0.463526 # CA +940 1 19.829870 5.087921 0.923321 # CA + diff --git a/examples/USER/openmp/in.bucky-swcnt-airebo b/examples/USER/openmp/in.bucky-swcnt-airebo new file mode 100644 index 0000000000..707811efed --- /dev/null +++ b/examples/USER/openmp/in.bucky-swcnt-airebo @@ -0,0 +1,48 @@ +# stick a buckyball into a nanotube +units metal +dimension 3 +boundary f f f +atom_style atomic +newton on + +processors * * 1 + +# read topology +read_data data.bucky-swcnt + +pair_style airebo 3.0 + +pair_coeff * * CH.airebo C C + +neighbor 5.0 bin +neigh_modify delay 0 every 1 check yes + +timestep 0.001 + +# we only move some atoms. +group mobile type 1 + +# have balls bounce off the walls +fix walls mobile wall/reflect xlo ylo zlo xhi yhi zhi + +velocity mobile create 303.0 46659 mom yes rot yes dist gaussian + +# take some potential energy out of the system +#minimize 1.0e-4 1.0e-6 100 1000 + +reset_timestep 0 + +fix integrate mobile nve/limit 0.1 +fix thermostat mobile langevin 300.0 300.0 1.0 234624 + +# IMD setup. +#fix comm all imd 6789 unwrap on trate 10 + +# temperature is based on mobile atoms only +compute mobtemp mobile temp +thermo_style custom step pe ke evdwl emol c_mobtemp tpcpu spcpu +thermo 100 +thermo_modify norm yes +thermo_modify temp mobtemp + +run 1000 diff --git a/examples/USER/openmp/in.bucky-swcnt-airebo-omp b/examples/USER/openmp/in.bucky-swcnt-airebo-omp new file mode 100644 index 0000000000..9078e12eb9 --- /dev/null +++ b/examples/USER/openmp/in.bucky-swcnt-airebo-omp @@ -0,0 +1,48 @@ +# stick a buckyball into a nanotube +units metal +dimension 3 +boundary f f f +atom_style atomic +newton on + +processors * * 1 + +# read topology +read_data data.bucky-swcnt + +pair_style airebo/omp 3.0 + +pair_coeff * * CH.airebo C C + +neighbor 5.0 bin +neigh_modify delay 0 every 1 check yes + +timestep 0.001 + +# we only move some atoms. +group mobile type 1 + +# have balls bounce off the walls +fix walls mobile wall/reflect xlo ylo zlo xhi yhi zhi + +velocity mobile create 303.0 46659 mom yes rot yes dist gaussian + +# take some potential energy out of the system +#minimize 1.0e-4 1.0e-6 100 1000 + +reset_timestep 0 + +fix integrate mobile nve/limit 0.1 +fix thermostat mobile langevin 300.0 300.0 1.0 234624 + +# IMD setup. +#fix comm all imd 6789 unwrap on trate 10 + +# temperature is based on mobile atoms only +compute mobtemp mobile temp +thermo_style custom step pe ke evdwl emol c_mobtemp tpcpu spcpu +thermo 100 +thermo_modify norm yes +thermo_modify temp mobtemp + +run 1000 diff --git a/examples/USER/openmp/log.buck-swcnt-airebo b/examples/USER/openmp/log.buck-swcnt-airebo new file mode 100644 index 0000000000..ed4ca59156 --- /dev/null +++ b/examples/USER/openmp/log.buck-swcnt-airebo @@ -0,0 +1,88 @@ +LAMMPS (29 May 2010-ICMS) +# stick a buckyball into a nanotube +units metal +dimension 3 +boundary f f f +atom_style atomic +newton on + +processors * * 1 + +# read topology +read_data data.bucky-swcnt + orthogonal box = (-40.0004 -21.768 -6) to (39.9996 38.232 6) + 4 by 2 by 1 processor grid + using 1 OpenMP thread(s) per MPI task + 940 atoms + +pair_style airebo 3.0 + +pair_coeff * * CH.airebo C C + +neighbor 5.0 bin +neigh_modify delay 0 every 1 check yes + +timestep 0.001 + +# we only move some atoms. +group mobile type 1 +875 atoms in group mobile + +# have balls bounce off the walls +fix walls mobile wall/reflect xlo ylo zlo xhi yhi zhi + +velocity mobile create 303.0 46659 mom yes rot yes dist gaussian + +# take some potential energy out of the system +#minimize 1.0e-4 1.0e-6 100 1000 + +reset_timestep 0 + +fix integrate mobile nve/limit 0.1 +fix thermostat mobile langevin 300.0 300.0 1.0 234624 + +# IMD setup. +#fix comm all imd 6789 unwrap on trate 10 + +# temperature is based on mobile atoms only +compute mobtemp mobile temp +thermo_style custom step pe ke evdwl emol c_mobtemp tpcpu spcpu +thermo 100 +thermo_modify norm yes +thermo_modify temp mobtemp + +run 1000 +Memory usage per processor = 2.05541 Mbytes +Step PotEng KinEng E_vdwl E_mol mobtemp T/CPU S/CPU + 0 -7.1482877 0.036415883 -7.1482877 0 303 0 0 + 100 -7.1330168 0.024155166 -7.1330168 0 200.98415 0.12759919 127.59903 + 200 -7.1333619 0.026787004 -7.1333619 0 222.88248 0.12896638 128.96638 + 300 -7.1316041 0.027313791 -7.1316041 0 227.26563 0.12814054 128.14054 + 400 -7.129273 0.027190334 -7.129273 0 226.2384 0.12837021 128.37021 + 500 -7.1289188 0.02865783 -7.1289188 0 238.44877 0.12771719 127.71719 + 600 -7.1279045 0.028772664 -7.1279045 0 239.40425 0.12745688 127.45688 + 700 -7.127282 0.029504002 -7.127282 0 245.48938 0.12828721 128.28736 + 800 -7.1290619 0.032053623 -7.1290619 0 266.70362 0.12754743 127.54727 + 900 -7.1259574 0.029743775 -7.1259574 0 247.48442 0.12764431 127.64447 + 1000 -7.1244747 0.029328024 -7.1244747 0 244.02515 0.12809378 128.09362 +Loop time of 7.81369 on 8 procs / 1 threads for 1000 steps with 940 atoms + +Pair time (%) = 3.31097 (42.374) +Neigh time (%) = 0 (0) +Comm time (%) = 4.44269 (56.8578) +Outpt time (%) = 0.000678062 (0.00867788) +Other time (%) = 0.0593432 (0.759478) + +Nlocal: 117.5 ave 250 max 14 min +Histogram: 2 0 0 4 0 0 0 0 0 2 +Nghost: 441.5 ave 620 max 292 min +Histogram: 2 0 2 0 0 2 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 8 0 0 0 0 0 0 0 0 0 +FullNghs: 31888.5 ave 84684 max 1744 min +Histogram: 2 0 4 0 0 0 0 0 0 2 + +Total # of neighbors = 255108 +Ave neighs/atom = 271.391 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/USER/openmp/log.buck-swcnt-airebo-omp b/examples/USER/openmp/log.buck-swcnt-airebo-omp new file mode 100644 index 0000000000..34249d2c79 --- /dev/null +++ b/examples/USER/openmp/log.buck-swcnt-airebo-omp @@ -0,0 +1,88 @@ +LAMMPS (29 May 2010-ICMS) +# stick a buckyball into a nanotube +units metal +dimension 3 +boundary f f f +atom_style atomic +newton on + +processors * * 1 + +# read topology +read_data data.bucky-swcnt + orthogonal box = (-40.0004 -21.768 -6) to (39.9996 38.232 6) + 4 by 2 by 1 processor grid + using 1 OpenMP thread(s) per MPI task + 940 atoms + +pair_style airebo/omp 3.0 + +pair_coeff * * CH.airebo C C + +neighbor 5.0 bin +neigh_modify delay 0 every 1 check yes + +timestep 0.001 + +# we only move some atoms. +group mobile type 1 +875 atoms in group mobile + +# have balls bounce off the walls +fix walls mobile wall/reflect xlo ylo zlo xhi yhi zhi + +velocity mobile create 303.0 46659 mom yes rot yes dist gaussian + +# take some potential energy out of the system +#minimize 1.0e-4 1.0e-6 100 1000 + +reset_timestep 0 + +fix integrate mobile nve/limit 0.1 +fix thermostat mobile langevin 300.0 300.0 1.0 234624 + +# IMD setup. +#fix comm all imd 6789 unwrap on trate 10 + +# temperature is based on mobile atoms only +compute mobtemp mobile temp +thermo_style custom step pe ke evdwl emol c_mobtemp tpcpu spcpu +thermo 100 +thermo_modify norm yes +thermo_modify temp mobtemp + +run 1000 +Memory usage per processor = 2.05541 Mbytes +Step PotEng KinEng E_vdwl E_mol mobtemp T/CPU S/CPU + 0 -7.1482877 0.036415883 -7.1482877 0 303 0 0 + 100 -7.1330168 0.024155166 -7.1330168 0 200.98415 0.13066994 130.66978 + 200 -7.1333619 0.026787004 -7.1333619 0 222.88248 0.13119881 131.19898 + 300 -7.1316041 0.027313791 -7.1316041 0 227.26563 0.13140017 131.40001 + 400 -7.129273 0.027190334 -7.129273 0 226.2384 0.13160232 131.60248 + 500 -7.1289188 0.02865783 -7.1289188 0 238.44877 0.1318609 131.8609 + 600 -7.1279045 0.028772664 -7.1279045 0 239.40425 0.13100065 131.00048 + 700 -7.127282 0.029504002 -7.127282 0 245.48938 0.13217758 132.17775 + 800 -7.1290619 0.032053623 -7.1290619 0 266.70362 0.13172436 131.7242 + 900 -7.1259574 0.029743775 -7.1259574 0 247.48442 0.13165308 131.65308 + 1000 -7.1244747 0.029328024 -7.1244747 0 244.02515 0.13139169 131.39169 +Loop time of 7.60651 on 8 procs / 1 threads for 1000 steps with 940 atoms + +Pair time (%) = 3.25296 (42.7656) +Neigh time (%) = 0 (0) +Comm time (%) = 4.30085 (56.5417) +Outpt time (%) = 0.000507087 (0.00666648) +Other time (%) = 0.0521888 (0.686107) + +Nlocal: 117.5 ave 250 max 14 min +Histogram: 2 0 0 4 0 0 0 0 0 2 +Nghost: 441.5 ave 620 max 292 min +Histogram: 2 0 2 0 0 2 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 8 0 0 0 0 0 0 0 0 0 +FullNghs: 31888.5 ave 84684 max 1744 min +Histogram: 2 0 4 0 0 0 0 0 0 2 + +Total # of neighbors = 255108 +Ave neighs/atom = 271.391 +Neighbor list builds = 0 +Dangerous builds = 0