diff --git a/examples/PACKAGES/dielectric/data.sphere b/examples/PACKAGES/dielectric/data.sphere index ede3849635..0c22c2d560 100644 --- a/examples/PACKAGES/dielectric/data.sphere +++ b/examples/PACKAGES/dielectric/data.sphere @@ -1,4 +1,4 @@ -LAMMPS data file: sphere radius = 5; ion distance to center = 7, epsilon inside = 35 outside = 80 +LAMMPS data file: a single ion near a dielectric sphere (radius = 5); ion distance to sphere center = 7; epsilon inside sphere = 35 outside = 80 643 atoms 3 atom types @@ -14,648 +14,648 @@ Masses 2 1 3 1 -Atoms # dielectric +Atoms # dielectric: id mol type q x y z normx normy normz area_per_patch ed em epsilon mean_curvature -1 1 1 -1 50 52.6287 45.7467 0 0.525731 -0.850651 0.489345 45 57.5 1 0.2 -2 1 1 1 50.4054 53.0782 46.0808 0.0810867 0.615642 -0.783843 0.489345 45 57.5 1 0.2 -3 1 1 -1 49.5946 53.0782 46.0808 -0.0810867 0.615642 -0.783843 0.489345 45 57.5 1 0.2 -4 1 1 1 50.8031 53.4689 46.4898 0.160622 0.693781 -0.702046 0.489345 45 57.5 1 0.2 -5 1 1 -1 50 53.5145 46.4436 0 0.702907 -0.711282 0.489345 45 57.5 1 0.2 -6 1 1 1 49.1969 53.4689 46.4898 -0.160622 0.693781 -0.702046 0.489345 45 57.5 1 0.2 -7 1 1 -1 51.1854 53.7933 46.9659 0.237086 0.758653 -0.606824 0.489345 45 57.5 1 0.2 -8 1 1 1 50.4057 53.901 46.8988 0.0811424 0.780205 -0.620239 0.489345 45 57.5 1 0.2 -9 1 1 -1 51.5451 54.0451 47.5 0.309017 0.809017 -0.499999 0.489345 45 57.5 1 0.2 -10 1 1 1 50.7822 54.2009 47.4037 0.156435 0.840178 -0.519258 0.489345 45 57.5 1 0.2 -11 1 1 -1 50 54.2533 47.3713 0 0.850651 -0.52573 0.489345 45 57.5 1 0.2 -12 1 1 1 49.5943 53.901 46.8988 -0.0811424 0.780205 -0.620239 0.489345 45 57.5 1 0.2 -13 1 1 -1 48.8146 53.7933 46.9659 -0.237086 0.758653 -0.606824 0.489345 45 57.5 1 0.2 -14 1 1 1 49.2178 54.2009 47.4037 -0.156435 0.840178 -0.519258 0.489345 45 57.5 1 0.2 -15 1 1 -1 48.4549 54.0451 47.5 -0.309017 0.809017 -0.499999 0.489345 45 57.5 1 0.2 -16 1 1 1 51.8752 54.2196 48.0819 0.375038 0.843912 -0.383614 0.489345 45 57.5 1 0.2 -17 1 1 -1 51.1934 54.455 48.0691 0.238678 0.891006 -0.386187 0.489345 45 57.5 1 0.2 -18 1 1 1 52.1694 54.3133 48.7005 0.433888 0.862669 -0.259892 0.489345 45 57.5 1 0.2 -19 1 1 -1 51.5063 54.5812 48.6796 0.301259 0.916244 -0.264082 0.489345 45 57.5 1 0.2 -20 1 1 1 50.8123 54.7553 48.6857 0.16246 0.951056 -0.262865 0.489345 45 57.5 1 0.2 -21 1 1 -1 52.4222 54.3246 49.344 0.484441 0.864929 -0.1312 0.489345 45 57.5 1 0.2 -22 1 1 1 51.7911 54.6215 49.3417 0.358229 0.924304 -0.131656 0.489345 45 57.5 1 0.2 -23 1 1 -1 52.6287 54.2533 50 0.525731 0.850651 0 0.489345 45 57.5 1 0.2 -24 1 1 1 52.0168 54.5752 50 0.403355 0.915043 0 0.489345 45 57.5 1 0.2 -25 1 1 -1 51.3663 54.8097 50 0.273267 0.961938 0 0.489345 45 57.5 1 0.2 -26 1 1 1 51.1006 54.832 49.336 0.220117 0.966393 -0.132793 0.489345 45 57.5 1 0.2 -27 1 1 -1 50.4112 54.9384 49.3346 0.0822426 0.987688 -0.133071 0.489345 45 57.5 1 0.2 -28 1 1 1 50.6898 54.9522 50 0.137952 0.990439 0 0.489345 45 57.5 1 0.2 -29 1 1 -1 50 55 50 0 1 0 0.489345 45 57.5 1 0.2 -30 1 1 1 48.8066 54.455 48.0691 -0.238678 0.891006 -0.386187 0.489345 45 57.5 1 0.2 -31 1 1 -1 48.1248 54.2196 48.0819 -0.375038 0.843912 -0.383614 0.489345 45 57.5 1 0.2 -32 1 1 1 49.1877 54.7553 48.6857 -0.16246 0.951056 -0.262865 0.489345 45 57.5 1 0.2 -33 1 1 -1 48.4937 54.5812 48.6796 -0.301259 0.916244 -0.264082 0.489345 45 57.5 1 0.2 -34 1 1 1 47.8306 54.3133 48.7005 -0.433888 0.862669 -0.259892 0.489345 45 57.5 1 0.2 -35 1 1 -1 49.5888 54.9384 49.3346 -0.0822426 0.987688 -0.133071 0.489345 45 57.5 1 0.2 -36 1 1 1 48.8994 54.832 49.336 -0.220117 0.966393 -0.132793 0.489345 45 57.5 1 0.2 -37 1 1 -1 49.3102 54.9522 50 -0.137952 0.990439 0 0.489345 45 57.5 1 0.2 -38 1 1 1 48.6337 54.8097 50 -0.273267 0.961938 0 0.489345 45 57.5 1 0.2 -39 1 1 -1 48.2089 54.6215 49.3417 -0.358229 0.924304 -0.131656 0.489345 45 57.5 1 0.2 -40 1 1 1 47.5778 54.3246 49.344 -0.484441 0.864929 -0.1312 0.489345 45 57.5 1 0.2 -41 1 1 -1 47.9832 54.5752 50 -0.403355 0.915043 0 0.489345 45 57.5 1 0.2 -42 1 1 1 47.3713 54.2533 50 -0.525731 0.850651 0 0.489345 45 57.5 1 0.2 -43 1 1 -1 50.4116 54.5649 48.002 0.0823234 0.912983 -0.399606 0.489345 45 57.5 1 0.2 -44 1 1 1 50 54.8193 48.668 0 0.963861 -0.266405 0.489345 45 57.5 1 0.2 -45 1 1 -1 49.5884 54.5649 48.002 -0.0823234 0.912983 -0.399606 0.489345 45 57.5 1 0.2 -46 1 1 1 50 52.6287 54.2533 0 0.525731 0.850651 0.489345 45 57.5 1 0.2 -47 1 1 -1 49.5946 53.0782 53.9192 -0.0810867 0.615642 0.783843 0.489345 45 57.5 1 0.2 -48 1 1 1 50.4054 53.0782 53.9192 0.0810867 0.615642 0.783843 0.489345 45 57.5 1 0.2 -49 1 1 -1 49.1969 53.4689 53.5102 -0.160622 0.693781 0.702046 0.489345 45 57.5 1 0.2 -50 1 1 1 50 53.5145 53.5564 0 0.702907 0.711282 0.489345 45 57.5 1 0.2 -51 1 1 -1 50.8031 53.4689 53.5102 0.160622 0.693781 0.702046 0.489345 45 57.5 1 0.2 -52 1 1 1 48.8146 53.7933 53.0341 -0.237086 0.758653 0.606824 0.489345 45 57.5 1 0.2 -53 1 1 -1 49.5943 53.901 53.1012 -0.0811424 0.780205 0.620239 0.489345 45 57.5 1 0.2 -54 1 1 1 48.4549 54.0451 52.5 -0.309017 0.809017 0.499999 0.489345 45 57.5 1 0.2 -55 1 1 -1 49.2178 54.2009 52.5963 -0.156435 0.840178 0.519258 0.489345 45 57.5 1 0.2 -56 1 1 1 50 54.2533 52.6287 0 0.850651 0.52573 0.489345 45 57.5 1 0.2 -57 1 1 -1 50.4057 53.901 53.1012 0.0811424 0.780205 0.620239 0.489345 45 57.5 1 0.2 -58 1 1 1 51.1854 53.7933 53.0341 0.237086 0.758653 0.606824 0.489345 45 57.5 1 0.2 -59 1 1 -1 50.7822 54.2009 52.5963 0.156435 0.840178 0.519258 0.489345 45 57.5 1 0.2 -60 1 1 1 51.5451 54.0451 52.5 0.309017 0.809017 0.499999 0.489345 45 57.5 1 0.2 -61 1 1 -1 48.1248 54.2196 51.9181 -0.375038 0.843912 0.383614 0.489345 45 57.5 1 0.2 -62 1 1 1 48.8066 54.455 51.9309 -0.238678 0.891006 0.386187 0.489345 45 57.5 1 0.2 -63 1 1 -1 47.8306 54.3133 51.2995 -0.433888 0.862669 0.259892 0.489345 45 57.5 1 0.2 -64 1 1 1 48.4937 54.5812 51.3204 -0.301259 0.916244 0.264082 0.489345 45 57.5 1 0.2 -65 1 1 -1 49.1877 54.7553 51.3143 -0.16246 0.951056 0.262865 0.489345 45 57.5 1 0.2 -66 1 1 1 47.5778 54.3246 50.656 -0.484441 0.864929 0.1312 0.489345 45 57.5 1 0.2 -67 1 1 -1 48.2089 54.6215 50.6583 -0.358229 0.924304 0.131656 0.489345 45 57.5 1 0.2 -68 1 1 1 48.8994 54.832 50.664 -0.220117 0.966393 0.132793 0.489345 45 57.5 1 0.2 -69 1 1 -1 49.5888 54.9384 50.6654 -0.0822426 0.987688 0.133071 0.489345 45 57.5 1 0.2 -70 1 1 1 51.1934 54.455 51.9309 0.238678 0.891006 0.386187 0.489345 45 57.5 1 0.2 -71 1 1 -1 51.8752 54.2196 51.9181 0.375038 0.843912 0.383614 0.489345 45 57.5 1 0.2 -72 1 1 1 50.8123 54.7553 51.3143 0.16246 0.951056 0.262865 0.489345 45 57.5 1 0.2 -73 1 1 -1 51.5063 54.5812 51.3204 0.301259 0.916244 0.264082 0.489345 45 57.5 1 0.2 -74 1 1 1 52.1694 54.3133 51.2995 0.433888 0.862669 0.259892 0.489345 45 57.5 1 0.2 -75 1 1 -1 50.4112 54.9384 50.6654 0.0822426 0.987688 0.133071 0.489345 45 57.5 1 0.2 -76 1 1 1 51.1006 54.832 50.664 0.220117 0.966393 0.132793 0.489345 45 57.5 1 0.2 -77 1 1 -1 51.7911 54.6215 50.6583 0.358229 0.924304 0.131656 0.489345 45 57.5 1 0.2 -78 1 1 1 52.4222 54.3246 50.656 0.484441 0.864929 0.1312 0.489345 45 57.5 1 0.2 -79 1 1 -1 49.5884 54.5649 51.998 -0.0823234 0.912983 0.399606 0.489345 45 57.5 1 0.2 -80 1 1 1 50 54.8193 51.332 0 0.963861 0.266405 0.489345 45 57.5 1 0.2 -81 1 1 -1 50.4116 54.5649 51.998 0.0823234 0.912983 0.399606 0.489345 45 57.5 1 0.2 -82 1 1 1 50 52.0168 54.5752 0 0.403355 0.915043 0.489345 45 57.5 1 0.2 -83 1 1 -1 49.344 52.4222 54.3246 -0.1312 0.484441 0.864929 0.489345 45 57.5 1 0.2 -84 1 1 1 50 51.3663 54.8097 0 0.273267 0.961938 0.489345 45 57.5 1 0.2 -85 1 1 -1 49.3417 51.7911 54.6215 -0.131656 0.358229 0.924304 0.489345 45 57.5 1 0.2 -86 1 1 1 48.7005 52.1694 54.3133 -0.259892 0.433888 0.862669 0.489345 45 57.5 1 0.2 -87 1 1 -1 50 50.6898 54.9522 0 0.137952 0.990439 0.489345 45 57.5 1 0.2 -88 1 1 1 49.336 51.1006 54.832 -0.132793 0.220117 0.966393 0.489345 45 57.5 1 0.2 -89 1 1 -1 50 50 55 0 0 1 0.489345 45 57.5 1 0.2 -90 1 1 1 49.3346 50.4112 54.9384 -0.133071 0.0822426 0.987688 0.489345 45 57.5 1 0.2 -91 1 1 -1 48.6857 50.8123 54.7553 -0.262865 0.16246 0.951056 0.489345 45 57.5 1 0.2 -92 1 1 1 48.6796 51.5063 54.5812 -0.264082 0.301259 0.916244 0.489345 45 57.5 1 0.2 -93 1 1 -1 48.0819 51.8752 54.2196 -0.383614 0.375038 0.843912 0.489345 45 57.5 1 0.2 -94 1 1 1 48.0691 51.1934 54.455 -0.386187 0.238678 0.891006 0.489345 45 57.5 1 0.2 -95 1 1 -1 47.5 51.5451 54.0451 -0.499999 0.309017 0.809017 0.489345 45 57.5 1 0.2 -96 1 1 1 50 49.3102 54.9522 0 -0.137952 0.990439 0.489345 45 57.5 1 0.2 -97 1 1 -1 49.3346 49.5888 54.9384 -0.133071 -0.0822426 0.987688 0.489345 45 57.5 1 0.2 -98 1 1 1 50 48.6337 54.8097 0 -0.273267 0.961938 0.489345 45 57.5 1 0.2 -99 1 1 -1 49.336 48.8994 54.832 -0.132793 -0.220117 0.966393 0.489345 45 57.5 1 0.2 -100 1 1 1 48.6857 49.1877 54.7553 -0.262865 -0.16246 0.951056 0.489345 45 57.5 1 0.2 -101 1 1 -1 50 47.9832 54.5752 0 -0.403355 0.915043 0.489345 45 57.5 1 0.2 -102 1 1 1 49.3417 48.2089 54.6215 -0.131656 -0.358229 0.924304 0.489345 45 57.5 1 0.2 -103 1 1 -1 50 47.3713 54.2533 0 -0.525731 0.850651 0.489345 45 57.5 1 0.2 -104 1 1 1 49.344 47.5778 54.3246 -0.1312 -0.484441 0.864929 0.489345 45 57.5 1 0.2 -105 1 1 -1 48.7005 47.8306 54.3133 -0.259892 -0.433888 0.862669 0.489345 45 57.5 1 0.2 -106 1 1 1 48.6796 48.4937 54.5812 -0.264082 -0.301259 0.916244 0.489345 45 57.5 1 0.2 -107 1 1 -1 48.0691 48.8066 54.455 -0.386187 -0.238678 0.891006 0.489345 45 57.5 1 0.2 -108 1 1 1 48.0819 48.1248 54.2196 -0.383614 -0.375038 0.843912 0.489345 45 57.5 1 0.2 -109 1 1 -1 47.5 48.4549 54.0451 -0.499999 -0.309017 0.809017 0.489345 45 57.5 1 0.2 -110 1 1 1 47.4037 50.7822 54.2009 -0.519258 0.156435 0.840178 0.489345 45 57.5 1 0.2 -111 1 1 -1 46.9659 51.1854 53.7933 -0.606824 0.237086 0.758653 0.489345 45 57.5 1 0.2 -112 1 1 1 47.3713 50 54.2533 -0.52573 0 0.850651 0.489345 45 57.5 1 0.2 -113 1 1 -1 46.8988 50.4057 53.901 -0.620239 0.0811424 0.780205 0.489345 45 57.5 1 0.2 -114 1 1 1 46.4898 50.8031 53.4689 -0.702046 0.160622 0.693781 0.489345 45 57.5 1 0.2 -115 1 1 -1 47.4037 49.2178 54.2009 -0.519258 -0.156435 0.840178 0.489345 45 57.5 1 0.2 -116 1 1 1 46.8988 49.5943 53.901 -0.620239 -0.0811424 0.780205 0.489345 45 57.5 1 0.2 -117 1 1 -1 46.9659 48.8146 53.7933 -0.606824 -0.237086 0.758653 0.489345 45 57.5 1 0.2 -118 1 1 1 46.4898 49.1969 53.4689 -0.702046 -0.160622 0.693781 0.489345 45 57.5 1 0.2 -119 1 1 -1 46.4436 50 53.5145 -0.711282 0 0.702907 0.489345 45 57.5 1 0.2 -120 1 1 1 46.0808 50.4054 53.0782 -0.783843 0.0810867 0.615642 0.489345 45 57.5 1 0.2 -121 1 1 -1 46.0808 49.5946 53.0782 -0.783843 -0.0810867 0.615642 0.489345 45 57.5 1 0.2 -122 1 1 1 45.7467 50 52.6287 -0.850651 0 0.525731 0.489345 45 57.5 1 0.2 -123 1 1 -1 48.668 50 54.8193 -0.266405 0 0.963861 0.489345 45 57.5 1 0.2 -124 1 1 1 48.002 49.5884 54.5649 -0.399606 -0.0823234 0.912983 0.489345 45 57.5 1 0.2 -125 1 1 -1 48.002 50.4116 54.5649 -0.399606 0.0823234 0.912983 0.489345 45 57.5 1 0.2 -126 1 1 1 50.656 52.4222 54.3246 0.1312 0.484441 0.864929 0.489345 45 57.5 1 0.2 -127 1 1 -1 51.2995 52.1694 54.3133 0.259892 0.433888 0.862669 0.489345 45 57.5 1 0.2 -128 1 1 1 50.6583 51.7911 54.6215 0.131656 0.358229 0.924304 0.489345 45 57.5 1 0.2 -129 1 1 -1 51.9181 51.8752 54.2196 0.383614 0.375038 0.843912 0.489345 45 57.5 1 0.2 -130 1 1 1 51.3204 51.5063 54.5812 0.264082 0.301259 0.916244 0.489345 45 57.5 1 0.2 -131 1 1 -1 52.5 51.5451 54.0451 0.499999 0.309017 0.809017 0.489345 45 57.5 1 0.2 -132 1 1 1 51.9309 51.1934 54.455 0.386187 0.238678 0.891006 0.489345 45 57.5 1 0.2 -133 1 1 -1 51.3143 50.8123 54.7553 0.262865 0.16246 0.951056 0.489345 45 57.5 1 0.2 -134 1 1 1 50.664 51.1006 54.832 0.132793 0.220117 0.966393 0.489345 45 57.5 1 0.2 -135 1 1 -1 50.6654 50.4112 54.9384 0.133071 0.0822426 0.987688 0.489345 45 57.5 1 0.2 -136 1 1 1 53.0341 51.1854 53.7933 0.606824 0.237086 0.758653 0.489345 45 57.5 1 0.2 -137 1 1 -1 52.5963 50.7822 54.2009 0.519258 0.156435 0.840178 0.489345 45 57.5 1 0.2 -138 1 1 1 53.5102 50.8031 53.4689 0.702046 0.160622 0.693781 0.489345 45 57.5 1 0.2 -139 1 1 -1 53.1012 50.4057 53.901 0.620239 0.0811424 0.780205 0.489345 45 57.5 1 0.2 -140 1 1 1 52.6287 50 54.2533 0.52573 0 0.850651 0.489345 45 57.5 1 0.2 -141 1 1 -1 53.9192 50.4054 53.0782 0.783843 0.0810867 0.615642 0.489345 45 57.5 1 0.2 -142 1 1 1 53.5564 50 53.5145 0.711282 0 0.702907 0.489345 45 57.5 1 0.2 -143 1 1 -1 54.2533 50 52.6287 0.850651 0 0.525731 0.489345 45 57.5 1 0.2 -144 1 1 1 53.9192 49.5946 53.0782 0.783843 -0.0810867 0.615642 0.489345 45 57.5 1 0.2 -145 1 1 -1 53.5102 49.1969 53.4689 0.702046 -0.160622 0.693781 0.489345 45 57.5 1 0.2 -146 1 1 1 53.1012 49.5943 53.901 0.620239 -0.0811424 0.780205 0.489345 45 57.5 1 0.2 -147 1 1 -1 52.5963 49.2178 54.2009 0.519258 -0.156435 0.840178 0.489345 45 57.5 1 0.2 -148 1 1 1 53.0341 48.8146 53.7933 0.606824 -0.237086 0.758653 0.489345 45 57.5 1 0.2 -149 1 1 -1 52.5 48.4549 54.0451 0.499999 -0.309017 0.809017 0.489345 45 57.5 1 0.2 -150 1 1 1 50.6654 49.5888 54.9384 0.133071 -0.0822426 0.987688 0.489345 45 57.5 1 0.2 -151 1 1 -1 51.3143 49.1877 54.7553 0.262865 -0.16246 0.951056 0.489345 45 57.5 1 0.2 -152 1 1 1 50.664 48.8994 54.832 0.132793 -0.220117 0.966393 0.489345 45 57.5 1 0.2 -153 1 1 -1 51.9309 48.8066 54.455 0.386187 -0.238678 0.891006 0.489345 45 57.5 1 0.2 -154 1 1 1 51.3204 48.4937 54.5812 0.264082 -0.301259 0.916244 0.489345 45 57.5 1 0.2 -155 1 1 -1 51.9181 48.1248 54.2196 0.383614 -0.375038 0.843912 0.489345 45 57.5 1 0.2 -156 1 1 1 51.2995 47.8306 54.3133 0.259892 -0.433888 0.862669 0.489345 45 57.5 1 0.2 -157 1 1 -1 50.6583 48.2089 54.6215 0.131656 -0.358229 0.924304 0.489345 45 57.5 1 0.2 -158 1 1 1 50.656 47.5778 54.3246 0.1312 -0.484441 0.864929 0.489345 45 57.5 1 0.2 -159 1 1 -1 51.998 50.4116 54.5649 0.399606 0.0823234 0.912983 0.489345 45 57.5 1 0.2 -160 1 1 1 51.998 49.5884 54.5649 0.399606 -0.0823234 0.912983 0.489345 45 57.5 1 0.2 -161 1 1 -1 51.332 50 54.8193 0.266405 0 0.963861 0.489345 45 57.5 1 0.2 -162 1 1 1 50 52.0168 45.4248 0 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