From 1b19868c97607a8424ba8a88420b1a0cfb9e06e9 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 8 Sep 2014 16:10:03 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12439 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/README | 1 + examples/qeq/data.CHO | 122 +++ examples/qeq/data.aC | 1216 +++++++++++++++++++++ examples/qeq/ffield.reax.cho | 123 +++ examples/qeq/in.qeq.buck | 39 + examples/qeq/in.qeq.reaxc | 46 + examples/qeq/log.qeq.buck.8Sep14.linux.1 | 85 ++ examples/qeq/log.qeq.buck.8Sep14.linux.4 | 85 ++ examples/qeq/log.qeq.reaxc.8Sep14.linux.1 | 89 ++ examples/qeq/log.qeq.reaxc.8Sep14.linux.4 | 89 ++ examples/qeq/param.qeq.reax | 3 + examples/qeq/param.qeq1 | 4 + examples/qeq/param.qeq2 | 3 + 13 files changed, 1905 insertions(+) create mode 100644 examples/qeq/data.CHO create mode 100644 examples/qeq/data.aC create mode 100755 examples/qeq/ffield.reax.cho create mode 100644 examples/qeq/in.qeq.buck create mode 100644 examples/qeq/in.qeq.reaxc create mode 100644 examples/qeq/log.qeq.buck.8Sep14.linux.1 create mode 100644 examples/qeq/log.qeq.buck.8Sep14.linux.4 create mode 100644 examples/qeq/log.qeq.reaxc.8Sep14.linux.1 create mode 100644 examples/qeq/log.qeq.reaxc.8Sep14.linux.4 create mode 100644 examples/qeq/param.qeq.reax create mode 100644 examples/qeq/param.qeq1 create mode 100644 examples/qeq/param.qeq2 diff --git a/examples/README b/examples/README index 3dfc2be90c..0c84c9f1a8 100644 --- a/examples/README +++ b/examples/README @@ -89,6 +89,7 @@ peptide: dynamics of a small solvated peptide chain (5-mer) peri: Peridynamic model of cylinder impacted by indenter pour: pouring of granular particles into a 3d box, then chute flow prd: parallel replica dynamics of vacancy diffusion in bulk Si +qeq: use of the QEQ pacakge for charge equilibration reax: RDX and TATB models using the ReaxFF rigid: rigid bodies modeled as independent or coupled shear: sideways shear applied to 2d solid, with and without a void diff --git a/examples/qeq/data.CHO b/examples/qeq/data.CHO new file mode 100644 index 0000000000..74e16ac92c --- /dev/null +++ b/examples/qeq/data.CHO @@ -0,0 +1,122 @@ +# CHO example + +105 atoms +3 atom types + +0 25.000 xlo xhi +0 25.000 ylo yhi +0 25.000 zlo zhi + +Masses + +1 1.0080 +2 12.0107 +3 15.9994 + +Atoms + + 1 2 0.0 10.67229 14.36836 12.47166 + 2 1 0.0 11.02446 14.91550 13.35233 + 3 1 0.0 11.02446 14.91549 11.59096 + 4 1 0.0 9.57932 14.41980 12.47166 + 5 2 0.0 11.17534 12.87608 12.47165 + 6 1 0.0 10.79792 12.33546 13.34037 + 7 1 0.0 10.79790 12.33545 11.60294 + 8 2 0.0 12.75013 12.93134 12.47163 + 9 1 0.0 13.13241 13.47175 11.60486 + 10 1 0.0 13.13241 13.47210 13.33818 + 11 2 0.0 13.22294 11.42815 12.47199 + 12 1 0.0 12.83858 10.89166 11.60377 + 13 1 0.0 12.83959 10.89255 13.34119 + 14 2 0.0 14.79762 11.45137 12.47107 + 15 1 0.0 15.21044 10.43808 12.47354 + 16 1 0.0 15.19550 11.96345 11.58877 + 17 1 0.0 15.19648 11.96815 13.35018 + 18 2 0.0 0.24250 0.91354 1.10383 + 19 1 0.0 0.97225 1.67509 1.39797 + 20 1 0.0 24.87363 1.18825 0.11010 + 21 1 0.0 24.39847 0.98637 1.79630 + 22 2 0.0 0.86944 24.46895 1.11508 + 23 1 0.0 1.21047 24.19771 2.11484 + 24 1 0.0 0.12679 23.71752 0.84453 + 25 2 0.0 2.06454 24.48829 0.08825 + 26 1 0.0 1.72846 24.75977 24.08683 + 27 1 0.0 2.80951 0.23920 0.35408 + 28 2 0.0 2.67036 23.03401 0.12171 + 29 1 0.0 1.92204 22.28680 24.85503 + 30 1 0.0 3.00638 22.76782 1.12450 + 31 2 0.0 3.87027 23.02208 24.10132 + 32 1 0.0 4.35176 22.04072 24.06515 + 33 1 0.0 3.54082 23.26189 23.08511 + 34 1 0.0 4.63935 23.75310 24.37121 + 35 2 0.0 1.37929 14.62909 17.52744 + 36 1 0.0 1.08393 15.52196 18.08818 + 37 1 0.0 2.47385 14.59977 17.52258 + 38 1 0.0 1.05260 14.77122 16.49293 + 39 2 0.0 0.76275 13.31937 18.14786 + 40 1 0.0 24.67295 13.35030 18.12450 + 41 1 0.0 1.04396 12.44064 17.56651 + 42 2 0.0 1.30113 13.22425 19.62581 + 43 1 0.0 2.39107 13.19385 19.65447 + 44 1 0.0 1.02336 14.10169 20.21106 + 45 2 0.0 0.66878 11.90830 20.21883 + 46 1 0.0 0.94960 11.03396 19.63080 + 47 1 0.0 24.57945 11.94426 20.18968 + 48 2 0.0 1.19125 11.78568 21.69954 + 49 1 0.0 0.79365 10.89123 22.18875 + 50 1 0.0 2.28374 11.72162 21.74071 + 51 1 0.0 0.89616 12.64769 22.30679 + 52 2 0.0 11.41750 7.16471 22.76002 + 53 1 0.0 11.74866 7.28340 21.72336 + 54 1 0.0 11.72154 8.06612 23.30055 + 55 1 0.0 11.97469 6.32478 23.18558 + 56 2 0.0 9.86319 6.92474 22.85179 + 57 1 0.0 9.57626 6.01094 22.33031 + 58 1 0.0 9.54930 6.78307 23.88660 + 59 2 0.0 9.17390 8.18942 22.21244 + 60 1 0.0 9.45849 9.10599 22.73021 + 61 1 0.0 9.48557 8.33580 21.17777 + 62 2 0.0 7.62459 7.92132 22.31840 + 63 1 0.0 7.31756 7.77569 23.35472 + 64 1 0.0 7.34468 7.00469 21.79795 + 65 2 0.0 6.90692 9.17258 21.68631 + 66 1 0.0 5.81845 9.06496 21.71809 + 67 1 0.0 7.15914 10.09632 22.21721 + 68 1 0.0 7.18992 9.31630 20.63835 + 69 2 0.0 4.69047 14.13340 23.48572 + 70 1 0.0 4.95366 15.17281 23.26391 + 71 1 0.0 5.39163 13.78010 24.24888 + 72 1 0.0 4.87514 13.55000 22.57874 + 73 2 0.0 3.19477 13.99798 23.95930 + 74 1 0.0 2.50599 14.33002 23.18163 + 75 1 0.0 2.93803 12.95591 24.15345 + 76 2 0.0 3.05322 14.87431 0.26136 + 77 1 0.0 3.74058 14.54651 1.04202 + 78 1 0.0 3.30993 15.91730 0.07257 + 79 2 0.0 1.55058 14.71961 0.71013 + 80 1 0.0 1.29864 13.67531 0.89801 + 81 1 0.0 0.86725 15.05003 24.92701 + 82 2 0.0 1.37850 15.58633 2.01380 + 83 1 0.0 0.35341 15.53527 2.39297 + 84 1 0.0 2.04062 15.24695 2.81709 + 85 1 0.0 1.60704 16.64178 1.83261 + 86 3 0.0 8.51658 13.05007 22.43728 + 87 3 0.0 9.43965 13.72051 21.88842 + 88 3 0.0 18.16518 4.73455 8.81928 + 89 3 0.0 18.65469 4.57291 7.66370 + 90 3 0.0 6.43553 20.34119 24.80049 + 91 3 0.0 6.44898 20.31621 23.53493 + 92 3 0.0 21.90539 11.54301 19.82384 + 93 3 0.0 20.76137 11.61918 20.36007 + 94 3 0.0 3.42232 11.07545 5.77130 + 95 3 0.0 3.88671 10.95299 4.60048 + 96 3 0.0 11.93988 4.94134 20.86058 + 97 3 0.0 12.98804 5.47798 20.39555 + 98 3 0.0 14.08646 9.50799 20.80806 + 99 3 0.0 14.09449 10.68237 20.33642 + 100 3 0.0 3.45246 19.93144 16.38965 + 101 3 0.0 2.86282 19.60263 15.31936 + 102 3 0.0 12.85008 21.95287 13.63796 + 103 3 0.0 12.06593 21.16486 14.24238 + 104 3 0.0 24.47055 7.42219 14.24997 + 105 3 0.0 24.43181 7.37102 12.98624 diff --git a/examples/qeq/data.aC b/examples/qeq/data.aC new file mode 100644 index 0000000000..70c0d76ef8 --- /dev/null +++ b/examples/qeq/data.aC @@ -0,0 +1,1216 @@ + Comment line + + 1200 atoms + 2 atom types + + 0.0000000E+00 25.1583200000000 xlo xhi + 0.0000000E+00 25.1583200000000 ylo yhi + 0.0000000E+00 28.0202560000000 zlo zhi + + Masses + + 1 28.0855 + 2 15.9999 + + Atoms + + 1 1 2.96653 1.50970 1.50970 0.00000 + 2 1 2.96653 -1.50970 -1.50970 3.50253 + 3 1 2.96653 1.00613 4.02553 1.75127 + 4 1 2.96653 4.02553 1.00613 5.25380 + 5 2 -1.483265 1.20639 0.51947 1.24998 + 6 2 -1.483265 -1.20639 -0.51947 4.75252 + 7 2 -1.483265 1.99636 3.72222 3.00125 + 8 2 -1.483265 3.03530 1.30944 6.50378 + 9 2 -1.483265 0.51947 1.20639 -1.24998 + 10 2 -1.483265 -0.51947 -1.20639 2.25255 + 11 2 -1.483265 1.30944 3.03530 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23.26774 + 1055 2 -1.483265 21.43610 8.06696 21.51647 + 1056 2 -1.483265 23.84888 7.02803 25.01901 + 1057 1 2.96653 21.63636 11.57303 0.00000 + 1058 1 2.96653 18.61696 8.55363 3.50253 + 1059 1 2.96653 21.13279 14.08886 1.75127 + 1060 1 2.96653 24.15219 11.06946 5.25380 + 1061 2 -1.483265 21.33305 10.58280 1.24998 + 1062 2 -1.483265 18.92026 9.54386 4.75252 + 1063 2 -1.483265 22.12302 13.78555 3.00125 + 1064 2 -1.483265 23.16196 11.37277 6.50378 + 1065 2 -1.483265 20.64612 11.26972 -1.24998 + 1066 2 -1.483265 19.60719 8.85694 2.25255 + 1067 2 -1.483265 21.43610 13.09863 0.50128 + 1068 2 -1.483265 23.84888 12.05969 4.00381 + 1069 1 2.96653 21.63636 11.57303 7.00506 + 1070 1 2.96653 18.61696 8.55363 10.50760 + 1071 1 2.96653 21.13279 14.08886 8.75633 + 1072 1 2.96653 24.15219 11.06946 12.25886 + 1073 2 -1.483265 21.33305 10.58280 8.25505 + 1074 2 -1.483265 18.92026 9.54386 11.75758 + 1075 2 -1.483265 22.12302 13.78555 10.00631 + 1076 2 -1.483265 23.16196 11.37277 13.50885 + 1077 2 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22.12302 13.78555 24.01644 + 1100 2 -1.483265 23.16196 11.37277 27.51897 + 1101 2 -1.483265 20.64612 11.26972 19.76521 + 1102 2 -1.483265 19.60719 8.85694 23.26774 + 1103 2 -1.483265 21.43610 13.09863 21.51647 + 1104 2 -1.483265 23.84888 12.05969 25.01901 + 1105 1 2.96653 21.63636 16.60469 0.00000 + 1106 1 2.96653 18.61696 13.58529 3.50253 + 1107 1 2.96653 21.13279 19.12052 1.75127 + 1108 1 2.96653 24.15219 16.10112 5.25380 + 1109 2 -1.483265 21.33305 15.61446 1.24998 + 1110 2 -1.483265 18.92026 14.57552 4.75252 + 1111 2 -1.483265 22.12302 18.81722 3.00125 + 1112 2 -1.483265 23.16196 16.40443 6.50378 + 1113 2 -1.483265 20.64612 16.30138 -1.24998 + 1114 2 -1.483265 19.60719 13.88860 2.25255 + 1115 2 -1.483265 21.43610 18.13029 0.50128 + 1116 2 -1.483265 23.84888 17.09136 4.00381 + 1117 1 2.96653 21.63636 16.60469 7.00506 + 1118 1 2.96653 18.61696 13.58529 10.50760 + 1119 1 2.96653 21.13279 19.12052 8.75633 + 1120 1 2.96653 24.15219 16.10112 12.25886 + 1121 2 -1.483265 21.33305 15.61446 8.25505 + 1122 2 -1.483265 18.92026 14.57552 11.75758 + 1123 2 -1.483265 22.12302 18.81722 10.00631 + 1124 2 -1.483265 23.16196 16.40443 13.50885 + 1125 2 -1.483265 20.64612 16.30138 5.75508 + 1126 2 -1.483265 19.60719 13.88860 9.25761 + 1127 2 -1.483265 21.43610 18.13029 7.50635 + 1128 2 -1.483265 23.84888 17.09136 11.00888 + 1129 1 2.96653 21.63636 16.60469 14.01013 + 1130 1 2.96653 18.61696 13.58529 17.51266 + 1131 1 2.96653 21.13279 19.12052 15.76139 + 1132 1 2.96653 24.15219 16.10112 19.26393 + 1133 2 -1.483265 21.33305 15.61446 15.26011 + 1134 2 -1.483265 18.92026 14.57552 18.76264 + 1135 2 -1.483265 22.12302 18.81722 17.01138 + 1136 2 -1.483265 23.16196 16.40443 20.51391 + 1137 2 -1.483265 20.64612 16.30138 12.76014 + 1138 2 -1.483265 19.60719 13.88860 16.26268 + 1139 2 -1.483265 21.43610 18.13029 14.51141 + 1140 2 -1.483265 23.84888 17.09136 18.01394 + 1141 1 2.96653 21.63636 16.60469 21.01519 + 1142 1 2.96653 18.61696 13.58529 24.51772 + 1143 1 2.96653 21.13279 19.12052 22.76646 + 1144 1 2.96653 24.15219 16.10112 26.26899 + 1145 2 -1.483265 21.33305 15.61446 22.26518 + 1146 2 -1.483265 18.92026 14.57552 25.76771 + 1147 2 -1.483265 22.12302 18.81722 24.01644 + 1148 2 -1.483265 23.16196 16.40443 27.51897 + 1149 2 -1.483265 20.64612 16.30138 19.76521 + 1150 2 -1.483265 19.60719 13.88860 23.26774 + 1151 2 -1.483265 21.43610 18.13029 21.51647 + 1152 2 -1.483265 23.84888 17.09136 25.01901 + 1153 1 2.96653 21.63636 21.63636 0.00000 + 1154 1 2.96653 18.61696 18.61696 3.50253 + 1155 1 2.96653 21.13279 24.15219 1.75127 + 1156 1 2.96653 24.15219 21.13279 5.25380 + 1157 2 -1.483265 21.33305 20.64612 1.24998 + 1158 2 -1.483265 18.92026 19.60719 4.75252 + 1159 2 -1.483265 22.12302 23.84888 3.00125 + 1160 2 -1.483265 23.16196 21.43610 6.50378 + 1161 2 -1.483265 20.64612 21.33305 -1.24998 + 1162 2 -1.483265 19.60719 18.92026 2.25255 + 1163 2 -1.483265 21.43610 23.16196 0.50128 + 1164 2 -1.483265 23.84888 22.12302 4.00381 + 1165 1 2.96653 21.63636 21.63636 7.00506 + 1166 1 2.96653 18.61696 18.61696 10.50760 + 1167 1 2.96653 21.13279 24.15219 8.75633 + 1168 1 2.96653 24.15219 21.13279 12.25886 + 1169 2 -1.483265 21.33305 20.64612 8.25505 + 1170 2 -1.483265 18.92026 19.60719 11.75758 + 1171 2 -1.483265 22.12302 23.84888 10.00631 + 1172 2 -1.483265 23.16196 21.43610 13.50885 + 1173 2 -1.483265 20.64612 21.33305 5.75508 + 1174 2 -1.483265 19.60719 18.92026 9.25761 + 1175 2 -1.483265 21.43610 23.16196 7.50635 + 1176 2 -1.483265 23.84888 22.12302 11.00888 + 1177 1 2.96653 21.63636 21.63636 14.01013 + 1178 1 2.96653 18.61696 18.61696 17.51266 + 1179 1 2.96653 21.13279 24.15219 15.76139 + 1180 1 2.96653 24.15219 21.13279 19.26393 + 1181 2 -1.483265 21.33305 20.64612 15.26011 + 1182 2 -1.483265 18.92026 19.60719 18.76264 + 1183 2 -1.483265 22.12302 23.84888 17.01138 + 1184 2 -1.483265 23.16196 21.43610 20.51391 + 1185 2 -1.483265 20.64612 21.33305 12.76014 + 1186 2 -1.483265 19.60719 18.92026 16.26268 + 1187 2 -1.483265 21.43610 23.16196 14.51141 + 1188 2 -1.483265 23.84888 22.12302 18.01394 + 1189 1 2.96653 21.63636 21.63636 21.01519 + 1190 1 2.96653 18.61696 18.61696 24.51772 + 1191 1 2.96653 21.13279 24.15219 22.76646 + 1192 1 2.96653 24.15219 21.13279 26.26899 + 1193 2 -1.483265 21.33305 20.64612 22.26518 + 1194 2 -1.483265 18.92026 19.60719 25.76771 + 1195 2 -1.483265 22.12302 23.84888 24.01644 + 1196 2 -1.483265 23.16196 21.43610 27.51897 + 1197 2 -1.483265 20.64612 21.33305 19.76521 + 1198 2 -1.483265 19.60719 18.92026 23.26774 + 1199 2 -1.483265 21.43610 23.16196 21.51647 + 1200 2 -1.483265 23.84888 22.12302 25.01901 diff --git a/examples/qeq/ffield.reax.cho b/examples/qeq/ffield.reax.cho new file mode 100755 index 0000000000..948773c921 --- /dev/null +++ b/examples/qeq/ffield.reax.cho @@ -0,0 +1,123 @@ +Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053. + 39 ! Number of general parameters + 50.0000 !p(boc1) + 9.5469 !p(boc2) + 26.5405 !p(coa2) + 1.5105 !p(trip4) + 6.6630 !p(trip3) + 70.0000 !kc2 + 1.0588 !p(ovun6) + 4.6000 !p(trip2) + 12.1176 !p(ovun7) + 13.3056 !p(ovun8) + -70.1292 !p(trip1) + 0.0000 !Lower Taper-radius (swa) + 10.0000 !Upper Taper-radius (swb) + 0.0000 !not used + 33.8667 !p(val7) + 6.0891 !p(lp1) + 1.0563 !p(val9) + 2.0384 !p(val10) + 6.1431 !not used + 6.9290 !p(pen2) + 0.3989 !p(pen3) + 3.9954 !p(pen4) + 0.0000 !not used + 5.7796 !p(tor2) + 10.0000 !p(tor3) + 1.9487 !p(tor4) + 0.0000 !not used + 2.1645 !p(cot2) + 1.5591 !p(vdW1) + 0.1000 !Cutoff for bond order*100 (cutoff) + 2.1365 !p(coa4) + 0.6991 !p(ovun4) + 50.0000 !p(ovun3) + 1.8512 !p(val8) + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 0.0000 !not used + 2.6962 !p(coa3) + 3 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma;ro(pi);Val(e) + alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u. + ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u. + p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u. + C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000 + 9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000 + 1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000 + -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000 + 9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000 + -0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 1.0698 0.0000 + -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000 + 10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000 + 0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000 + -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + 6 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(bo5);13corr;n.u.;p(bo6),p(ovun1) + p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2) + 1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235 + 0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000 + 1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140 + 5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000 + 2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240 + 2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000 + 1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000 + 0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000 + 3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114 + 0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000 + 2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514 + 1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000 + 3 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);ro(pi);ro(pipi) + 1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000 + 2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000 + 1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621 + 18 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);p(val7);p(pen1);p(val4) + 1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089 + 1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530 + 2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000 + 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 + 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 + 1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010 + 3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240 + 2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185 + 1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528 + 1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000 + 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 + 1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793 + 2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023 + 2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043 + 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 + 3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400 + 26 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n.u;n.u. + 1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000 + 1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000 + 2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000 + 1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000 + 2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000 + 3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000 + 1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000 + 1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000 + 2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000 + 2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000 + 1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000 + 2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000 + 3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000 + 3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000 + 3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000 + 1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000 + 1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000 + 2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 + 1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000 + 2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 + 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 + 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000 + 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 + 1 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3) + 3 2 3 1.9682 -4.4628 1.7976 3.0000 diff --git a/examples/qeq/in.qeq.buck b/examples/qeq/in.qeq.buck new file mode 100644 index 0000000000..05801a32aa --- /dev/null +++ b/examples/qeq/in.qeq.buck @@ -0,0 +1,39 @@ +# This example demonstrates the use of various fix qeq variants with +# that defines and uses charges, in this case pair_style buck/coul/long + +units metal +atom_style charge + +read_data data.aC + +pair_style buck/coul/long 12.0 +pair_coeff 2 2 1388.77 .3623188 175.0 +pair_coeff 1 2 18003 .2052124 133.5381 +pair_coeff 1 1 0 .1 0 +kspace_style ewald 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 + +thermo_style custom step pe c_q1 c_q2 v_qtot +thermo 1 + +timestep 0.0001 + +velocity all create 300.0 1281937 +fix 1 all nve + +#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 +#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 +#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2 +fix 2 all qeq/dynamic 1 10 1.0e-2 100 param.qeq2 + +run 10 diff --git a/examples/qeq/in.qeq.reaxc b/examples/qeq/in.qeq.reaxc new file mode 100644 index 0000000000..5271c74671 --- /dev/null +++ b/examples/qeq/in.qeq.reaxc @@ -0,0 +1,46 @@ +# This example demonstrates the use of various fix qeq variants with pair reax/c +# You can comment in/out various versions below +# +# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when +# used with pair_style reax/c, provided that the QEq parameters are the same. +# +# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that +# the QEq parameters are the same. These two styles can also be used with +# pair_style reax/c. + +units real +atom_style charge + +read_data data.CHO + +pair_style reax/c NULL checkqeq no +pair_coeff * * ffield.reax.cho H C O + +neighbor 1 bin +neigh_modify every 1 delay 0 check yes + +group type1 type 1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +group type3 type 3 +compute charge3 type3 property/atom q +compute q3 type3 reduce ave c_charge3 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3 + +thermo_style custom step pe c_q1 c_q2 c_q3 v_qtot +thermo 1 + +velocity all create 300.0 1281937 +fix 1 all nve + +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax +#fix 2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1 +#fix 2 all qeq/point 1 10.0 1e-6 400 param.qeq1 +#fix 2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1 + +timestep 0.25 + +run 10 diff --git a/examples/qeq/log.qeq.buck.8Sep14.linux.1 b/examples/qeq/log.qeq.buck.8Sep14.linux.1 new file mode 100644 index 0000000000..9db9386453 --- /dev/null +++ b/examples/qeq/log.qeq.buck.8Sep14.linux.1 @@ -0,0 +1,85 @@ +LAMMPS (5 Sep 2014) +# This example demonstrates the use of various fix qeq variants with +# that defines and uses charges, in this case pair_style buck/coul/long + +units metal +atom_style charge + +read_data data.aC + orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1200 atoms + +pair_style buck/coul/long 12.0 +pair_coeff 2 2 1388.77 .3623188 175.0 +pair_coeff 1 2 18003 .2052124 133.5381 +pair_coeff 1 1 0 .1 0 +kspace_style ewald 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 + +thermo_style custom step pe c_q1 c_q2 v_qtot +thermo 1 + +timestep 0.0001 + +velocity all create 300.0 1281937 +fix 1 all nve + +#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 +#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 +#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2 +fix 2 all qeq/dynamic 1 10 1.0e-2 100 param.qeq2 + +run 10 +Ewald initialization ... + G vector (1/distance) = 0.305064 + estimated absolute RMS force accuracy = 2.07629e-05 + estimated relative force accuracy = 1.44191e-06 + KSpace vectors: actual max1d max3d = 1696 10 4630 + kxmax kymax kzmax = 9 9 10 +Memory usage per processor = 11.8158 Mbytes +Step PotEng q1 q2 qtot + 0 -15435.276 0.85155361 -0.4257768 1.9326762e-12 + 1 -15435.28 0.85155361 -0.4257768 1.9326762e-12 + 2 -15435.356 0.85155361 -0.4257768 1.9326762e-12 + 3 -15435.5 0.85155361 -0.4257768 1.9326762e-12 + 4 -15435.714 0.85155361 -0.4257768 1.9326762e-12 + 5 -15437.489 0.85191124 -0.42595562 1.4210855e-12 + 6 -15439.474 0.8523022 -0.4261511 1.1937118e-12 + 7 -15444.065 0.85330143 -0.42665072 1.5347723e-12 + 8 -15445.582 0.85354575 -0.42677288 1.4210855e-12 + 9 -15447.225 0.8538033 -0.42690165 1.6484591e-12 + 10 -15450.727 0.85448844 -0.42724422 1.6484591e-12 +Loop time of 0.551397 on 1 procs for 10 steps with 1200 atoms + +Pair time (%) = 0.190656 (34.5769) +Kspce time (%) = 0.293027 (53.1427) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000636339 (0.115405) +Outpt time (%) = 0.000331879 (0.0601887) +Other time (%) = 0.0667453 (12.1048) + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8100 ave 8100 max 8100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 367600 ave 367600 max 367600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 367600 +Ave neighs/atom = 306.333 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/qeq/log.qeq.buck.8Sep14.linux.4 b/examples/qeq/log.qeq.buck.8Sep14.linux.4 new file mode 100644 index 0000000000..90b6190bd8 --- /dev/null +++ b/examples/qeq/log.qeq.buck.8Sep14.linux.4 @@ -0,0 +1,85 @@ +LAMMPS (5 Sep 2014) +# This example demonstrates the use of various fix qeq variants with +# that defines and uses charges, in this case pair_style buck/coul/long + +units metal +atom_style charge + +read_data data.aC + orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1200 atoms + +pair_style buck/coul/long 12.0 +pair_coeff 2 2 1388.77 .3623188 175.0 +pair_coeff 1 2 18003 .2052124 133.5381 +pair_coeff 1 1 0 .1 0 +kspace_style ewald 1e-6 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +group type1 type 1 +400 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +800 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2 + +thermo_style custom step pe c_q1 c_q2 v_qtot +thermo 1 + +timestep 0.0001 + +velocity all create 300.0 1281937 +fix 1 all nve + +#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 +#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 +#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2 +fix 2 all qeq/dynamic 1 10 1.0e-2 100 param.qeq2 + +run 10 +Ewald initialization ... + G vector (1/distance) = 0.305064 + estimated absolute RMS force accuracy = 2.07629e-05 + estimated relative force accuracy = 1.44191e-06 + KSpace vectors: actual max1d max3d = 1696 10 4630 + kxmax kymax kzmax = 9 9 10 +Memory usage per processor = 7.02304 Mbytes +Step PotEng q1 q2 qtot + 0 -15435.276 0.85155361 -0.4257768 -2.8421709e-13 + 1 -15435.28 0.85155361 -0.4257768 -2.8421709e-13 + 2 -15435.356 0.85155361 -0.4257768 -2.8421709e-13 + 3 -15435.5 0.85155361 -0.4257768 -2.8421709e-13 + 4 -15435.714 0.85155361 -0.4257768 -2.8421709e-13 + 5 -15437.489 0.85191124 -0.42595562 -1.1368684e-13 + 6 -15439.474 0.8523022 -0.4261511 -1.7053026e-13 + 7 -15444.065 0.85330143 -0.42665072 -1.7053026e-13 + 8 -15445.582 0.85354575 -0.42677288 -2.2737368e-13 + 9 -15447.225 0.8538033 -0.42690165 -2.2737368e-13 + 10 -15450.727 0.85448844 -0.42724422 0 +Loop time of 0.144642 on 4 procs for 10 steps with 1200 atoms + +Pair time (%) = 0.0504071 (34.8495) +Kspce time (%) = 0.0739903 (51.154) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00123513 (0.85392) +Outpt time (%) = 0.00030756 (0.212635) +Other time (%) = 0.018702 (12.9299) + +Nlocal: 300 ave 300 max 300 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4875 ave 4880 max 4870 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 91900 ave 93081 max 90719 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 367600 +Ave neighs/atom = 306.333 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/qeq/log.qeq.reaxc.8Sep14.linux.1 b/examples/qeq/log.qeq.reaxc.8Sep14.linux.1 new file mode 100644 index 0000000000..c9fa00deac --- /dev/null +++ b/examples/qeq/log.qeq.reaxc.8Sep14.linux.1 @@ -0,0 +1,89 @@ +LAMMPS (5 Sep 2014) +# This example demonstrates the use of various fix qeq variants with pair reax/c +# You can comment in/out various versions below +# +# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when +# used with pair_style reax/c, provided that the QEq parameters are the same. +# +# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that +# the QEq parameters are the same. These two styles can also be used with +# pair_style reax/c. + +units real +atom_style charge + +read_data data.CHO + orthogonal box = (0 0 0) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 105 atoms + +pair_style reax/c NULL checkqeq no +pair_coeff * * ffield.reax.cho H C O + +neighbor 1 bin +neigh_modify every 1 delay 0 check yes + +group type1 type 1 +60 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +25 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +group type3 type 3 +20 atoms in group type3 +compute charge3 type3 property/atom q +compute q3 type3 reduce ave c_charge3 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3 + +thermo_style custom step pe c_q1 c_q2 c_q3 v_qtot +thermo 1 + +velocity all create 300.0 1281937 +fix 1 all nve + +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax +#fix 2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1 +#fix 2 all qeq/point 1 10.0 1e-6 400 param.qeq1 +#fix 2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1 + +timestep 0.25 + +run 10 +Memory usage per processor = 15.3036 Mbytes +Step PotEng q1 q2 q3 qtot + 0 -10226.557 0.095633908 -0.15658752 -0.091167326 3.1086245e-15 + 1 -10225.583 0.095556852 -0.15641218 -0.091155329 -3.5527137e-15 + 2 -10222.838 0.095491107 -0.15626315 -0.091144387 4.6629367e-15 + 3 -10218.529 0.095435139 -0.15613752 -0.091133515 4.8849813e-15 + 4 -10212.978 0.095388552 -0.15603364 -0.091123602 -1.110223e-15 + 5 -10206.591 0.095347264 -0.15594222 -0.091114022 -4.8849813e-15 + 6 -10199.824 0.095311447 -0.15586364 -0.091104787 2.6645353e-15 + 7 -10193.143 0.095275939 -0.15578522 -0.091096298 -8.8817842e-16 + 8 -10186.982 0.095240774 -0.15570734 -0.091088152 3.1086245e-15 + 9 -10181.712 0.095199169 -0.15561444 -0.091079454 0 + 10 -10177.608 0.09515654 -0.15551833 -0.091071711 -3.1086245e-15 +Loop time of 0.028862 on 1 procs for 10 steps with 105 atoms + +Pair time (%) = 0.023474 (81.3318) +Neigh time (%) = 0 (0) +Comm time (%) = 4.72069e-05 (0.163561) +Outpt time (%) = 0.000179768 (0.622852) +Other time (%) = 0.00516105 (17.8818) + +Nlocal: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3417 ave 3417 max 3417 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3417 +Ave neighs/atom = 32.5429 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/qeq/log.qeq.reaxc.8Sep14.linux.4 b/examples/qeq/log.qeq.reaxc.8Sep14.linux.4 new file mode 100644 index 0000000000..cf53883f59 --- /dev/null +++ b/examples/qeq/log.qeq.reaxc.8Sep14.linux.4 @@ -0,0 +1,89 @@ +LAMMPS (5 Sep 2014) +# This example demonstrates the use of various fix qeq variants with pair reax/c +# You can comment in/out various versions below +# +# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when +# used with pair_style reax/c, provided that the QEq parameters are the same. +# +# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that +# the QEq parameters are the same. These two styles can also be used with +# pair_style reax/c. + +units real +atom_style charge + +read_data data.CHO + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 105 atoms + +pair_style reax/c NULL checkqeq no +pair_coeff * * ffield.reax.cho H C O + +neighbor 1 bin +neigh_modify every 1 delay 0 check yes + +group type1 type 1 +60 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +group type2 type 2 +25 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 +group type3 type 3 +20 atoms in group type3 +compute charge3 type3 property/atom q +compute q3 type3 reduce ave c_charge3 +variable qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3 + +thermo_style custom step pe c_q1 c_q2 c_q3 v_qtot +thermo 1 + +velocity all create 300.0 1281937 +fix 1 all nve + +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax +#fix 2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1 +#fix 2 all qeq/point 1 10.0 1e-6 400 param.qeq1 +#fix 2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1 + +timestep 0.25 + +run 10 +Memory usage per processor = 11.1055 Mbytes +Step PotEng q1 q2 q3 qtot + 0 -10226.557 0.095633887 -0.15658751 -0.091167271 -1.110223e-15 + 1 -10225.583 0.095556773 -0.15641189 -0.09115546 -4.4408921e-16 + 2 -10222.838 0.095491109 -0.15626315 -0.091144385 -1.3322676e-15 + 3 -10218.529 0.095435154 -0.15613758 -0.091133492 -4.4408921e-16 + 4 -10212.978 0.095388557 -0.15603363 -0.091123632 -1.7763568e-15 + 5 -10206.591 0.095347386 -0.15594266 -0.091113837 1.110223e-15 + 6 -10199.824 0.095311782 -0.1558644 -0.09110485 -1.110223e-15 + 7 -10193.143 0.095275616 -0.15578453 -0.091096188 -4.4408921e-16 + 8 -10186.982 0.09524102 -0.15570787 -0.091088227 -1.3322676e-15 + 9 -10181.712 0.095199505 -0.15561531 -0.09107938 4.4408921e-16 + 10 -10177.608 0.095156459 -0.15551826 -0.091071551 3.9968029e-15 +Loop time of 0.0162442 on 4 procs for 10 steps with 105 atoms + +Pair time (%) = 0.0100933 (62.1349) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139159 (8.56667) +Outpt time (%) = 0.000339925 (2.09259) +Other time (%) = 0.00441939 (27.2059) + +Nlocal: 26.25 ave 35 max 15 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Nghost: 300 ave 357 max 239 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1025.25 ave 1468 max 405 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 4101 +Ave neighs/atom = 39.0571 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/qeq/param.qeq.reax b/examples/qeq/param.qeq.reax new file mode 100644 index 0000000000..c863880d0f --- /dev/null +++ b/examples/qeq/param.qeq.reax @@ -0,0 +1,3 @@ +1 5.3200 14.8732 1.0206 +2 5.8678 14.0000 0.9000 +3 8.5000 17.9978 1.0503 diff --git a/examples/qeq/param.qeq1 b/examples/qeq/param.qeq1 new file mode 100644 index 0000000000..3b96751400 --- /dev/null +++ b/examples/qeq/param.qeq1 @@ -0,0 +1,4 @@ +real +1 5.3200 14.8732 1.0206 0.0 0.0 +2 5.8678 14.0000 0.9000 0.0 0.0 +3 8.5000 17.9978 1.0503 0.0 0.0 diff --git a/examples/qeq/param.qeq2 b/examples/qeq/param.qeq2 new file mode 100644 index 0000000000..380913144c --- /dev/null +++ b/examples/qeq/param.qeq2 @@ -0,0 +1,3 @@ +metal +1 0.00000 7.25028 0.01 0.772871 0.000000 +2 11.26882 15.37920 0.01 0.243072 0.000000