From aef5044d66c56668b3f0453ec7a6aafb874d826c Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 12 Feb 2009 21:03:10 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2583 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/README | 1 + examples/reax/data.rdx | 43 ++ examples/reax/data.tatb | 406 +++++++++++ examples/reax/dump.reax.rdx | 330 +++++++++ examples/reax/dump.reax.tatb | 786 +++++++++++++++++++++ examples/reax/ffield.reax | 210 ++++++ examples/reax/in.reax.rdx | 24 + examples/reax/in.reax.tatb | 25 + examples/reax/log.reax.rdx.9Jan09.linux.1 | 60 ++ examples/reax/log.reax.rdx.9Jan09.linux.4 | 60 ++ examples/reax/log.reax.tatb.9Jan09.linux.1 | 76 ++ examples/reax/log.reax.tatb.9Jan09.linux.4 | 76 ++ 12 files changed, 2097 insertions(+) create mode 100644 examples/reax/data.rdx create mode 100644 examples/reax/data.tatb create mode 100644 examples/reax/dump.reax.rdx create mode 100644 examples/reax/dump.reax.tatb create mode 100644 examples/reax/ffield.reax create mode 100644 examples/reax/in.reax.rdx create mode 100644 examples/reax/in.reax.tatb create mode 100644 examples/reax/log.reax.rdx.9Jan09.linux.1 create mode 100644 examples/reax/log.reax.rdx.9Jan09.linux.4 create mode 100644 examples/reax/log.reax.tatb.9Jan09.linux.1 create mode 100644 examples/reax/log.reax.tatb.9Jan09.linux.4 diff --git a/examples/README b/examples/README index 8d998ed9c4..d89f87308a 100644 --- a/examples/README +++ b/examples/README @@ -42,6 +42,7 @@ obstacle: flow around two voids in a 2d channel 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 +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/reax/data.rdx b/examples/reax/data.rdx new file mode 100644 index 0000000000..f65938d079 --- /dev/null +++ b/examples/reax/data.rdx @@ -0,0 +1,43 @@ +# Position data for C H O N system + +21 atoms +4 atom types + +35 48 xlo xhi +35 48 ylo yhi +35 48 zlo zhi + +Masses + +1 12.0000 +2 1.0080 +3 15.9990 +4 14.0000 + +Atoms + +1 1 0 39.24155 41.46863 38.92277 +2 4 0 39.27964 41.53820 40.44084 +3 1 0 40.64521 41.50620 41.10779 +4 4 0 41.60957 40.51708 40.47343 +5 1 0 41.62276 40.43167 38.95576 +6 4 0 40.23819 40.48531 38.33063 +7 4 0 38.24418 40.70058 41.12136 +8 4 0 41.66978 39.19116 41.16286 +9 4 0 39.66004 39.14553 38.00265 +10 3 0 37.19348 40.43753 40.52718 +11 3 0 38.34902 40.47543 42.33157 +12 3 0 41.39553 39.12212 42.36547 +13 3 0 42.20174 38.23511 40.58913 +14 3 0 40.42044 38.20021 37.76930 +15 3 0 38.45458 39.05315 37.74847 +16 2 0 38.20622 41.30517 38.53402 +17 2 0 39.53639 42.48383 38.55015 +18 2 0 41.09313 42.52384 40.96591 +19 2 0 40.57077 41.37146 42.21506 +20 2 0 42.17264 41.33745 38.59030 +21 2 0 42.21828 39.56012 38.58766 + + + + diff --git a/examples/reax/data.tatb b/examples/reax/data.tatb new file mode 100644 index 0000000000..e2f362e683 --- /dev/null +++ b/examples/reax/data.tatb @@ -0,0 +1,406 @@ +# Position data for TATB, C6H6N6O6, 16 molecules + +384 atoms +4 atom types + +0.0 0.136240000000E+02 xlo xhi +0.0 0.171149153805E+02 ylo yhi +0.0 0.151826391451E+02 zlo zhi + +-0.575315630927E+01 -6.325466 7.4257288 xy xz yz + +Masses + +1 12.0000 +2 1.0080 +3 15.9990 +4 14.0000 + +Atoms + + 1 1 0 -1.54861 11.25031 5.49299 + 2 1 0 -1.07764 10.65860 4.23736 + 3 1 0 -1.00861 11.47314 3.03061 + 4 1 0 -1.46778 12.85997 3.04000 + 5 1 0 -2.01189 13.43735 4.28107 + 6 1 0 -2.02233 12.63421 5.51085 + 7 2 0 -0.73103 8.77550 5.26339 + 8 2 0 -0.19413 8.98399 3.21664 + 9 2 0 -0.98832 13.09964 0.98046 + 10 2 0 -1.85010 14.78207 2.00945 + 11 2 0 -2.92995 14.29644 6.58777 + 12 2 0 -2.59566 12.42307 7.59092 + 13 4 0 -1.49808 10.48244 6.73385 + 14 4 0 -0.69448 9.36219 4.20529 + 15 4 0 -0.51800 10.87564 1.77786 + 16 4 0 -1.41310 13.60495 1.92669 + 17 4 0 -2.54205 14.78207 4.28105 + 18 4 0 -2.48495 13.16402 6.65589 + 20 3 0 -1.91867 11.02530 7.85252 + 21 3 0 -1.06280 9.24479 6.72301 + 22 3 0 -0.12257 9.63028 1.76565 + 23 3 0 -0.48743 11.60954 0.69872 + 24 3 0 -2.53256 15.51411 3.17907 + 25 3 0 -3.02427 15.29626 5.39167 + 26 1 0 -0.08296 17.35525 4.93569 + 27 1 0 5.19923 0.83205 6.19132 + 28 1 0 5.13019 0.01751 7.39807 + 29 1 0 -0.16379 15.74559 7.38868 + 30 1 0 0.38033 15.16821 6.14761 + 31 1 0 0.39076 15.97134 4.91783 + 32 2 0 4.85261 2.71515 5.16529 + 35 2 0 4.31571 2.50664 7.21204 + 36 2 0 5.10990 -1.60900 9.44822 + 37 2 0 0.21854 13.82349 8.41923 + 38 2 0 1.29838 14.30912 3.84092 + 41 2 0 0.96410 16.18249 2.83776 + 42 4 0 -0.13348 18.12312 3.69483 + 43 4 0 4.81607 2.12845 6.22339 + 44 4 0 4.63959 0.61500 8.65082 + 47 4 0 -0.21847 15.00060 8.50199 + 48 4 0 0.91048 13.82348 6.14763 + 49 4 0 0.85339 15.44153 3.77279 + 50 3 0 0.28711 17.58026 2.57616 + 51 3 0 5.18440 2.24586 3.70568 + 52 3 0 4.24415 1.86036 8.66303 + 53 3 0 4.60901 -0.11890 9.72995 + 54 3 0 0.90099 13.09144 7.24960 + 55 3 0 1.39270 13.30929 5.03702 + 56 1 0 5.26339 11.25031 5.49299 + 57 1 0 5.73436 10.65860 4.23736 + 58 1 0 5.80339 11.47314 3.03061 + 59 1 0 5.34422 12.85997 3.04000 + 60 1 0 4.80011 13.43735 4.28107 + 61 1 0 4.78967 12.63421 5.51085 + 62 2 0 6.08097 8.77550 5.26339 + 63 2 0 6.61787 8.98399 3.21664 + 64 2 0 5.82368 13.09964 0.98046 + 65 2 0 4.96190 14.78207 2.00945 + 66 2 0 3.88205 14.29644 6.58777 + 68 2 0 4.21634 12.42307 7.59092 + 69 4 0 5.31392 10.48244 6.73385 + 70 4 0 6.11752 9.36219 4.20529 + 71 4 0 6.29400 10.87564 1.77786 + 72 4 0 5.39890 13.60495 1.92669 + 73 4 0 4.26995 14.78207 4.28105 + 74 4 0 4.32705 13.16402 6.65589 + 75 3 0 4.89333 11.02530 7.85252 + 76 3 0 5.74920 9.24479 6.72301 + 77 3 0 6.68943 9.63028 1.76565 + 78 3 0 6.32457 11.60954 0.69872 + 79 3 0 4.27944 15.51411 3.17907 + 80 3 0 3.78773 15.29626 5.39167 + 83 1 0 6.72904 17.35525 4.93569 + 84 1 0 12.01123 0.83205 6.19132 + 85 1 0 11.94219 0.01751 7.39807 + 86 1 0 6.64821 15.74559 7.38868 + 89 1 0 7.19233 15.16821 6.14761 + 90 1 0 7.20276 15.97135 4.91783 + 91 2 0 11.66461 2.71515 5.16529 + 92 2 0 11.12771 2.50664 7.21204 + 95 2 0 11.92190 -1.60900 9.44822 + 96 2 0 7.03054 13.82349 8.41923 + 97 2 0 8.11038 14.30912 3.84092 + 98 2 0 7.77610 16.18249 2.83776 + 99 4 0 6.67852 18.12312 3.69483 + 100 4 0 11.62807 2.12845 6.22339 + 101 4 0 11.45159 0.61500 8.65082 + 102 4 0 6.59353 15.00060 8.50199 + 103 4 0 7.72248 13.82348 6.14763 + 104 4 0 7.66539 15.44154 3.77279 + 105 3 0 7.09911 17.58026 2.57616 + 106 3 0 11.99640 2.24586 3.70568 + 107 3 0 11.05615 1.86036 8.66303 + 108 3 0 11.42101 -0.11890 9.72995 + 109 3 0 7.71299 13.09144 7.24960 + 110 3 0 8.20470 13.30929 5.03701 + 111 1 0 1.32797 2.69285 5.49299 + 112 1 0 1.79894 2.10114 4.23735 + 113 1 0 1.86797 2.91569 3.03061 + 114 1 0 1.40880 4.30251 3.04000 + 116 1 0 0.86468 4.87989 4.28107 + 117 1 0 0.85425 4.07676 5.51085 + 118 2 0 -3.60760 17.33296 5.26338 + 119 2 0 -3.07071 17.54145 3.21664 + 120 2 0 1.88826 4.54219 0.98046 + 121 2 0 1.02647 6.22461 2.00945 + 122 2 0 -0.05338 5.73898 6.58776 + 123 2 0 0.28092 3.86561 7.59092 + 124 4 0 1.37850 1.92498 6.73385 + 125 4 0 -3.57105 17.91965 4.20529 + 126 4 0 -3.39458 19.43310 1.77786 + 127 4 0 1.46348 5.04750 1.92669 + 128 4 0 0.33453 6.22462 4.28105 + 131 4 0 0.39163 4.60657 6.65589 + 132 3 0 0.95791 2.46784 7.85252 + 133 3 0 1.81378 0.68733 6.72300 + 134 3 0 -2.99915 18.18775 1.76565 + 137 3 0 -3.36401 20.16700 0.69873 + 138 3 0 0.34402 6.95666 3.17908 + 139 3 0 -0.14770 6.73881 5.39166 + 140 1 0 2.79361 8.79780 4.93569 + 143 1 0 2.32264 9.38950 6.19133 + 144 1 0 2.25361 8.57496 7.39807 + 145 1 0 2.71279 7.18814 7.38868 + 146 1 0 3.25691 6.61076 6.14761 + 147 1 0 3.26733 7.41389 4.91783 + 148 2 0 1.97603 11.27260 5.16529 + 149 2 0 1.43914 11.06410 7.21204 + 150 2 0 2.23333 6.94846 9.44822 + 151 2 0 3.09512 5.26603 8.41923 + 152 2 0 4.17495 5.75167 3.84092 + 153 2 0 3.84068 7.62504 2.83776 + 154 4 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10.58957 4.53399 7.24961 + 382 3 0 11.08128 4.75184 5.03701 + 19 1 0 -1.83476 6.40572 13.08431 + 33 1 0 -1.36379 5.81401 11.82868 + 34 1 0 -1.29476 6.62855 10.62193 + 39 1 0 -1.75393 8.01538 10.63132 + 40 1 0 -2.29804 8.59276 11.87239 + 45 1 0 -2.30848 7.78962 13.10217 + 46 2 0 -1.01718 3.93091 12.85471 + 67 2 0 -0.48028 4.13940 10.80796 + 81 2 0 -1.27447 8.25505 8.57178 + 82 2 0 -2.13625 9.93748 9.60077 + 87 2 0 -3.21610 9.45185 14.17909 + 88 2 0 -2.88181 7.57848 15.18224 + 93 4 0 -1.78423 5.63785 14.32517 + 94 4 0 -0.98063 4.51760 11.79661 + 115 4 0 -0.80415 6.03105 9.36918 + 129 4 0 -1.69925 8.76036 9.51801 + 130 4 0 -2.82820 9.93748 11.87237 + 135 4 0 -2.77110 8.31943 14.24721 + 136 3 0 -2.20482 6.18071 15.44384 + 141 3 0 -1.34895 4.40020 14.31433 + 142 3 0 -0.40872 4.78569 9.35697 + 163 3 0 -0.77358 6.76495 8.29004 + 177 3 0 -2.81871 10.66952 10.77039 + 178 3 0 -3.31042 10.45167 12.98299 + 183 1 0 -0.36911 12.51066 12.52701 + 184 1 0 4.91308 -4.01254 13.78265 + 189 1 0 4.84404 -4.82709 14.98939 + 190 1 0 -0.44994 10.90100 14.98000 + 193 1 0 0.09418 10.32362 13.73893 + 194 1 0 0.10461 11.12675 12.50915 + 195 2 0 4.56646 -2.12944 12.75661 + 196 2 0 4.02956 -2.33795 14.80336 + 197 2 0 4.82375 -6.45359 17.03954 + 198 2 0 -0.06761 8.97890 16.01055 + 199 2 0 1.01223 9.46454 11.43224 + 200 2 0 0.67795 11.33790 10.42908 + 201 4 0 -0.41963 13.27853 11.28615 + 202 4 0 4.52992 -2.71614 13.81471 + 203 4 0 4.35344 -4.22959 16.24214 + 204 4 0 -0.50462 10.15601 16.09331 + 205 4 0 0.62433 8.97889 13.73895 + 206 4 0 0.56724 10.59694 11.36411 + 207 3 0 0.00096 12.73567 10.16748 + 208 3 0 4.89825 -2.59873 11.29700 + 209 3 0 3.95800 -2.98423 16.25435 + 210 3 0 4.32286 -4.96349 17.32127 + 212 3 0 0.61484 8.24685 14.84092 + 213 3 0 1.10655 8.46470 12.62834 + 214 1 0 4.97724 6.40572 13.08431 + 215 1 0 5.44821 5.81401 11.82868 + 216 1 0 5.51724 6.62855 10.62193 + 217 1 0 5.05807 8.01538 10.63132 + 218 1 0 4.51396 8.59276 11.87239 + 219 1 0 4.50352 7.78962 13.10217 + 220 2 0 5.79482 3.93091 12.85471 + 221 2 0 6.33172 4.13940 10.80796 + 222 2 0 5.53753 8.25505 8.57178 + 223 2 0 4.67575 9.93748 9.60077 + 224 2 0 3.59590 9.45185 14.17909 + 227 2 0 3.93019 7.57848 15.18224 + 228 4 0 5.02777 5.63785 14.32517 + 229 4 0 5.83137 4.51760 11.79661 + 230 4 0 6.00785 6.03105 9.36918 + 233 4 0 5.11275 8.76036 9.51801 + 234 4 0 3.98380 9.93748 11.87237 + 235 4 0 4.04090 8.31943 14.24721 + 236 3 0 4.60718 6.18071 15.44384 + 239 3 0 5.46305 4.40020 14.31433 + 240 3 0 6.40328 4.78569 9.35697 + 241 3 0 6.03842 6.76495 8.29004 + 242 3 0 3.99329 10.66952 10.77039 + 243 3 0 3.50158 10.45167 12.98299 + 244 1 0 6.44289 12.51066 12.52701 + 245 1 0 11.72508 -4.01254 13.78265 + 246 1 0 11.65604 -4.82709 14.98939 + 247 1 0 6.36206 10.90100 14.98000 + 248 1 0 6.90618 10.32362 13.73893 + 249 1 0 6.91661 11.12675 12.50915 + 250 2 0 11.37846 -2.12944 12.75661 + 251 2 0 10.84156 -2.33795 14.80336 + 252 2 0 11.63575 -6.45360 17.03954 + 253 2 0 6.74439 8.97890 16.01055 + 254 2 0 7.82423 9.46454 11.43224 + 255 2 0 7.48995 11.33790 10.42908 + 256 4 0 6.39237 13.27853 11.28615 + 257 4 0 11.34192 -2.71614 13.81471 + 258 4 0 11.16544 -4.22959 16.24214 + 260 4 0 6.30738 10.15601 16.09331 + 261 4 0 7.43633 8.97889 13.73895 + 262 4 0 7.37924 10.59694 11.36411 + 263 3 0 6.81296 12.73567 10.16748 + 264 3 0 11.71025 -2.59873 11.29700 + 265 3 0 10.77000 -2.98423 16.25435 + 266 3 0 11.13486 -4.96350 17.32127 + 267 3 0 7.42684 8.24685 14.84092 + 268 3 0 7.91855 8.46470 12.62834 + 269 1 0 1.04182 -2.15174 13.08431 + 270 1 0 1.51279 -2.74345 11.82867 + 271 1 0 1.58182 -1.92890 10.62193 + 272 1 0 1.12265 -0.54208 10.63132 + 275 1 0 0.57853 0.03530 11.87239 + 276 1 0 0.56810 -0.76783 13.10217 + 277 2 0 -3.89375 12.48837 12.85470 + 278 2 0 -3.35686 12.69686 10.80796 + 281 2 0 1.60211 -0.30240 8.57178 + 282 2 0 0.74032 1.38002 9.60077 + 283 2 0 -0.33952 0.89439 14.17908 + 284 2 0 -0.00523 -0.97898 15.18224 + 287 4 0 1.09235 -2.91961 14.32517 + 288 4 0 -3.85720 13.07506 11.79661 + 289 4 0 -3.68073 14.58851 9.36918 + 290 4 0 1.17733 0.20291 9.51801 + 291 4 0 0.04838 1.38003 11.87237 + 292 4 0 0.10548 -0.23802 14.24721 + 293 3 0 0.67176 -2.37675 15.44384 + 294 3 0 1.52763 -4.15726 14.31432 + 295 3 0 -3.28530 13.34315 9.35697 + 296 3 0 -3.65016 15.32241 8.29004 + 297 3 0 0.05787 2.11207 10.77040 + 298 3 0 -0.43385 1.89422 12.98299 + 299 1 0 2.50746 3.95321 12.52701 + 300 1 0 2.03649 4.54491 13.782650 + 301 1 0 1.96746 3.73037 14.98939 + 302 1 0 2.42664 2.34355 14.98000 + 303 1 0 2.97076 1.76617 13.73893 + 304 1 0 2.98118 2.56930 12.50915 + 305 2 0 1.68988 6.42801 12.75661 + 306 2 0 1.15299 6.21951 14.80336 + 308 2 0 1.94718 2.10387 17.03954 + 309 2 0 2.80897 0.42144 16.01055 + 310 2 0 3.88880 0.90708 11.43224 + 311 2 0 3.55453 2.78045 10.42908 + 312 4 0 2.45694 4.72108 11.28615 + 313 4 0 1.65333 5.84132 13.81471 + 314 4 0 1.47686 4.32787 16.24214 + 315 4 0 2.37196 1.59856 16.09331 + 316 4 0 3.50091 0.42144 13.73895 + 317 4 0 3.44381 2.03949 11.36411 + 318 3 0 2.87754 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0.901414 13.0946 7.24384 +55 3 1.39036 13.312 5.04196 +284 2 0.581007 8.67816 0.0137082 +57 1 5.73701 10.649 4.23714 +58 1 5.8079 11.4684 3.02055 +59 1 5.34482 12.8654 3.03197 +60 1 4.79628 13.4478 4.28111 +61 1 4.78645 12.638 5.51937 +64 2 5.84058 13.0592 0.962498 +65 2 4.95674 14.7969 2.01549 +66 2 3.87728 14.3194 6.57082 +379 3 -5.15611 15.2563 1.07054 +71 4 6.29892 10.8698 1.7655 +72 4 5.39946 13.6082 1.92095 +73 4 4.26437 14.7964 4.28118 +74 4 4.32459 13.1666 6.66168 +77 3 6.68727 9.63639 1.76683 +78 3 6.32397 11.6071 0.704645 +79 3 4.27902 15.511 3.18483 +80 3 3.79007 15.2935 5.38673 +83 1 -6.89485 17.3617 4.92599 +84 1 -7.36858 17.9566 6.19154 +85 1 -7.43947 17.1372 7.40813 +86 1 -6.97639 15.7402 7.39671 +89 1 -6.42784 15.1578 6.14757 +90 1 -6.41802 15.9675 4.90931 +92 2 -8.25266 19.6127 7.25263 +97 2 -5.50884 14.2861 3.85787 +98 2 -5.86183 16.2145 2.82365 +99 4 -6.94571 18.131 3.68213 +100 4 -7.75091 19.2495 6.22359 +103 4 -5.89594 13.8092 6.1475 +104 4 -5.95615 15.4389 3.767 +105 3 -6.52664 17.5821 2.58209 +109 3 -5.91059 13.0946 7.24384 +110 3 -5.42164 13.312 5.04195 +118 2 -3.61276 17.3358 5.29682 +119 2 -3.0675 17.5503 3.17605 +124 4 -4.37442 19.032 6.74656 +125 4 -3.56923 17.9135 4.20509 +133 3 -3.94145 17.8083 6.7223 +148 2 1.9812 11.2698 5.13184 +161 3 2.30989 10.7973 3.70637 +173 2 3.19924 17.3358 5.29682 +174 2 3.7445 17.5503 3.17605 +181 4 2.43758 19.032 6.74656 +182 4 3.24277 17.9135 4.20509 +192 3 2.87055 17.8083 6.7223 +279 2 -4.8308 11.2698 5.13184 +370 3 -4.50211 10.7973 3.70637 +136 3 -1.63076 15.868 0.255274 +236 3 5.18124 15.868 0.255274 +308 2 2.50259 11.8335 1.87486 +309 2 3.38644 10.0958 0.821874 +314 4 2.04425 14.0229 1.07186 +315 4 2.94371 11.2845 0.91641 +320 3 1.65589 15.2563 1.07054 +323 3 2.01919 13.2856 2.13271 +363 2 -4.30941 11.8335 1.87486 +364 2 -3.42556 10.0958 0.821874 +371 4 -4.76775 14.0229 1.07186 +372 4 -3.86829 11.2845 0.91641 +111 1 -4.42529 19.8013 5.50268 +167 1 2.38671 19.8013 5.50268 +36 2 -0.660154 15.5464 9.46618 +37 2 0.223702 13.8087 8.41319 +44 4 -1.11849 17.7357 8.66318 +47 4 -0.219027 14.9973 8.50773 +52 3 -1.50685 18.9692 8.66185 +53 3 -1.14354 16.9985 9.72403 +95 2 -7.47215 15.5464 9.46618 +96 2 -6.5883 13.8087 8.41319 +101 4 -7.93049 17.7357 8.66318 +102 4 -7.03103 14.9973 8.50773 +107 3 -8.31885 18.9692 8.66185 +108 3 -7.95554 16.9985 9.72403 +132 3 -4.79349 19.5809 7.84659 +191 3 2.01851 19.5809 7.84659 +46 2 -6.7755 21.0486 12.8882 +67 2 -6.23023 21.2632 10.7674 +93 4 -7.53715 22.7449 14.3379 +94 4 -6.73196 21.6263 11.7964 +141 3 -7.10418 21.5212 14.3136 +195 2 -1.18153 14.9827 12.7232 +208 3 -0.85283 14.5101 11.2977 +220 2 0.0364986 21.0486 12.8882 +221 2 0.581775 21.2632 10.7674 +228 4 -0.725154 22.7449 14.3379 +229 4 0.0800379 21.6263 11.7964 +239 3 -0.292183 21.5212 14.3136 +250 2 -7.99353 14.9827 12.7232 +264 3 -7.66483 14.5101 11.2977 +68 2 4.23027 12.391 7.60503 +270 1 -4.23772 14.3619 11.8284 +271 1 -4.16683 15.1813 10.6119 +272 1 -4.62991 16.5783 10.6233 +275 1 -5.17846 17.1607 11.8724 +276 1 -5.18828 16.3509 13.1107 +281 2 -4.13415 16.7721 8.55382 +282 2 -5.018 18.5098 9.60681 +283 2 -6.09745 18.0323 14.1621 +384 3 -8.58437 17.0249 12.6333 +289 4 -3.67581 14.5827 9.35682 +290 4 -4.57527 17.3211 9.51227 +291 4 -5.71035 18.5092 11.8725 +292 4 -5.65014 16.8795 14.253 +295 3 -3.28746 13.3493 9.35815 +296 3 -3.65076 15.3199 8.29597 +297 3 -5.69571 19.2238 10.7762 +298 3 -6.18466 19.0064 12.978 +299 1 -3.24559 21.0746 12.5173 +300 1 -3.71932 21.6694 13.7829 +301 1 -3.7902 20.85 14.9995 +302 1 -3.32712 19.453 14.988 +303 1 -2.77856 18.8706 13.7389 +304 1 -2.76876 19.6804 12.5006 +306 2 -4.60338 23.3255 14.844 +310 2 -1.85958 17.999 11.4492 +311 2 -2.21255 19.9274 10.415 +312 4 -3.29645 21.8439 11.2734 +313 4 -4.10165 22.9624 13.8149 +316 4 -2.24667 17.5221 13.7388 +317 4 -2.30688 19.1518 11.3583 +318 3 -2.87737 21.295 10.1734 +324 3 -2.26131 16.8075 14.8352 +325 3 -1.77237 17.0249 12.6333 +12 2 -2.58173 12.391 7.60503 +329 1 2.57428 14.3619 11.8284 +330 1 2.64517 15.1813 10.6119 +331 1 2.18209 16.5783 10.6233 +332 1 1.63354 17.1607 11.8724 +335 1 1.62372 16.3509 13.1107 +338 2 2.67785 16.7721 8.55382 +339 2 1.794 18.5098 9.60681 +340 2 0.714539 18.0323 14.1621 +383 3 -9.07331 16.8075 14.8352 +344 4 3.13619 14.5827 9.35682 +345 4 2.23673 17.3211 9.51227 +346 4 1.10165 18.5092 11.8725 +347 4 1.16186 16.8795 14.253 +350 3 3.52454 13.3493 9.35815 +351 3 3.16124 15.3199 8.29597 +352 3 1.11629 19.2238 10.7762 +353 3 0.627336 19.0064 12.978 +354 1 -10.0576 21.0746 12.5173 +356 1 -10.5313 21.6694 13.7829 +357 1 -10.6022 20.85 14.9995 +358 1 -10.1391 19.453 14.988 +359 1 -9.59056 18.8706 13.7389 +360 1 -9.58076 19.6804 12.5006 +362 2 -11.4154 23.3255 14.844 +365 2 -8.67158 17.999 11.4492 +366 2 -9.02455 19.9274 10.415 +367 4 -10.1084 21.8439 11.2734 +368 4 -10.9137 22.9624 13.8149 +373 4 -9.05867 17.5221 13.7388 +374 4 -9.11888 19.1518 11.3583 +377 3 -9.68937 21.295 10.1734 +19 1 -7.58802 23.5141 13.094 +214 1 -0.776023 23.5141 13.094 diff --git a/examples/reax/ffield.reax b/examples/reax/ffield.reax new file mode 100644 index 0000000000..cc7f4f729c --- /dev/null +++ b/examples/reax/ffield.reax @@ -0,0 +1,210 @@ +Reactive MD-force field + 39 ! Number of general parameters + 50.0000 !Overcoordination parameter + 9.5469 !Overcoordination parameter + 127.8302 !Valency angle conjugation parameter + 3.0000 !Triple bond stabilisation parameter + 6.5000 !Triple bond stabilisation parameter + 0.0000 !C2-correction + 1.0496 !Undercoordination parameter + 9.0000 !Triple bond stabilisation parameter + 11.5054 !Undercoordination parameter + 13.4059 !Undercoordination parameter + 0.0000 !Triple bond stabilization energy + 0.0000 !Lower Taper-radius + 10.0000 !Upper Taper-radius + 2.8793 !Not used + 33.8667 !Valency undercoordination + 7.0994 !Valency angle/lone pair parameter + 1.0563 !Valency angle + 2.0384 !Valency angle parameter + 6.1431 !Not used + 6.9290 !Double bond/angle parameter + 0.3989 !Double bond/angle parameter: overcoord + 3.9954 !Double bond/angle parameter: overcoord + -2.4837 !Not used + 5.7796 !Torsion/BO parameter + 10.0000 !Torsion overcoordination + 1.9487 !Torsion overcoordination + -1.2327 !Conjugation 0 (not used) + 2.1645 !Conjugation + 1.5591 !vdWaals shielding + 0.1000 !Cutoff for bond order (*100) + 2.0038 !Valency angle conjugation parameter + 0.6121 !Overcoordination parameter + 1.2172 !Overcoordination parameter + 1.8512 !Valency/lone pair parameter + 0.5000 !Not used + 20.0000 !Not used + 5.0000 !Molecular energy (not used) + 0.0000 !Molecular energy (not used) + 3.6942 !Valency angle conjugation parameter + 6 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# + alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. + cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. + ov/un;val1;n.u.;val3,vval4 + C 1.3763 4.0000 12.0000 1.8857 0.1818 0.8712 1.2596 4.0000 + 9.5928 2.0784 4.0000 22.6732 79.5548 5.7254 6.9235 0.0000 + 1.2065 0.0000 -0.8579 4.9417 28.3475 11.9957 0.8563 0.0000 + -2.8846 4.1590 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 + H 0.6646 1.0000 1.0080 1.6030 0.0600 0.7625 -0.1000 1.0000 + 9.3951 4.4187 1.0000 0.0000 121.1250 3.8196 9.8832 1.0000 + -0.1000 0.0000 -0.1339 3.5803 2.8733 1.0000 1.0698 0.0000 + -13.0615 3.0626 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 + O 1.2699 2.0000 15.9990 1.9741 0.0880 1.0804 1.0624 6.0000 + 10.2186 7.7719 4.0000 27.3264 116.0768 8.5000 7.8386 2.0000 + 0.9446 8.6170 -1.2371 17.0845 3.7082 0.5350 0.9745 0.0000 + -3.1456 2.6656 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 + N 1.2226 3.0000 14.0000 1.9324 0.1376 0.8596 1.1839 5.0000 + 10.0667 7.8431 4.0000 32.5000 100.0000 6.8418 6.3404 2.0000 + 1.0497 14.5853 -1.1222 2.0637 3.2584 3.1136 0.9745 0.0000 + -4.2059 2.6491 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000 + S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000 + 9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000 + 1.4601 9.7177 -2.3700 5.7487 23.2859 12.7147 0.9745 0.0000 + -11.0000 2.7466 1.0338 4.0000 2.8793 0.0000 0.0000 0.0000 + Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000 + 11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000 + -1.0000 0.0000 -2.3700 6.4918 8.5961 0.2368 0.8563 0.0000 + -3.8112 3.1873 1.0338 4.0000 2.5791 0.0000 0.0000 0.0000 + 18 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 + pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr + 1 1 145.4070 103.0681 73.7841 0.2176 -0.7816 1.0000 28.4167 0.3217 + 0.1111 -0.1940 8.6733 1.0000 -0.0994 5.9724 1.0000 0.0000 + 1 2 167.1752 0.0000 0.0000 -0.4421 0.0000 1.0000 6.0000 0.5969 + 17.4194 1.0000 0.0000 1.0000 -0.0099 8.5445 0.0000 0.0000 + 2 2 188.1606 0.0000 0.0000 -0.3140 0.0000 1.0000 6.0000 0.6816 + 8.6247 1.0000 0.0000 1.0000 -0.0183 5.7082 0.0000 0.0000 + 1 3 171.0470 67.2480 130.3792 0.3600 -0.1696 1.0000 12.0338 0.3796 + 0.3647 -0.2660 7.4396 1.0000 -0.1661 5.0637 0.0000 0.0000 + 3 3 90.2465 160.9645 40.0000 0.9950 -0.2435 1.0000 28.1614 0.9704 + 0.8145 -0.1850 7.5281 1.0000 -0.1283 6.2396 1.0000 0.0000 + 1 4 134.9992 139.6314 78.5681 0.0420 -0.1370 1.0000 23.6247 0.2415 + 0.1522 -0.3161 7.0000 1.0000 -0.1301 5.4980 1.0000 0.0000 + 3 4 127.7074 177.1058 40.0000 0.4561 -0.1481 1.0000 31.4801 0.2000 + 0.8968 -0.3555 7.0000 1.0000 -0.1219 7.0000 1.0000 0.0000 + 4 4 151.9142 87.1928 151.4761 0.4280 -0.1001 1.0000 12.3631 0.6229 + 0.1721 -0.1614 12.1345 1.0000 -0.0882 5.3056 1.0000 0.0000 + 2 3 216.6018 0.0000 0.0000 -0.4201 0.0000 1.0000 6.0000 0.9143 + 4.7737 1.0000 0.0000 1.0000 -0.0591 5.9451 0.0000 0.0000 + 2 4 223.1853 0.0000 0.0000 -0.4661 0.0000 1.0000 6.0000 0.5178 + 7.8731 1.0000 0.0000 1.0000 -0.0306 6.1506 0.0000 0.0000 + 1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000 + 0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000 + 2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000 + 9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000 + 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000 + 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000 + 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000 + 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000 + 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000 + 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000 + 6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583 + 0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000 + 2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256 + 17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000 + 3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764 + 1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000 + 8 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 + 1 2 0.0455 1.7218 10.4236 1.0379 -1.0000 -1.0000 + 2 3 0.0469 1.9185 10.3707 0.9406 -1.0000 -1.0000 + 2 4 0.0999 1.8372 9.6539 0.9692 -1.0000 -1.0000 + 1 3 0.1186 1.9820 9.5927 1.2936 1.1203 1.0805 + 1 4 0.1486 1.8922 9.7989 1.3746 1.2091 1.1427 + 3 4 0.1051 2.0060 10.0691 1.3307 1.1034 1.0060 + 2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000 + 3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000 + 62 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 + 1 1 1 70.0265 13.6338 2.1884 0.0000 0.1676 26.3587 1.0400 + 1 1 2 69.7786 10.3544 8.4326 0.0000 0.1153 0.0000 1.0400 + 2 1 2 74.6020 11.8629 2.9294 0.0000 0.1367 0.0000 1.0400 + 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 72.9588 16.7105 3.5244 0.0000 1.1127 0.0000 1.1880 + 3 1 3 80.0708 45.0000 2.1487 0.0000 1.1127 -35.0000 1.1880 + 1 1 4 61.5055 45.0000 1.2242 0.0000 1.1127 0.0000 1.1880 + 3 1 4 71.9345 45.0000 1.5052 0.0000 1.1127 0.0000 1.1880 + 4 1 4 51.3604 45.0000 0.6846 0.0000 1.1127 0.0000 1.1880 + 2 1 3 66.6150 13.6403 3.8212 0.0000 0.0755 0.0000 1.0500 + 2 1 4 68.9632 16.3575 3.1449 0.0000 0.0755 0.0000 1.0500 + 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400 + 1 3 1 79.1091 45.0000 0.7067 0.0000 0.6142 0.0000 1.0783 + 1 3 3 83.7151 42.6867 0.9699 0.0000 0.6142 0.0000 1.0783 + 1 3 4 79.5876 45.0000 1.1761 0.0000 0.6142 0.0000 1.0783 + 3 3 3 80.0108 38.3716 1.1572 -38.4200 0.6142 0.0000 1.0783 + 3 3 4 81.5614 19.8012 3.9968 0.0000 0.6142 0.0000 1.0783 + 4 3 4 85.3564 36.5858 1.7504 0.0000 0.6142 0.0000 1.0783 + 1 3 2 78.1533 44.7226 1.3136 0.0000 0.1218 0.0000 1.0500 + 2 3 3 84.1057 9.6413 7.5000 0.0000 0.1218 0.0000 1.0500 + 2 3 4 79.4629 44.0409 2.2959 0.0000 0.1218 0.0000 1.0500 + 2 3 2 79.2954 26.3838 2.2044 0.0000 0.1218 0.0000 1.0500 + 1 4 1 66.1477 22.9891 1.5923 0.0000 1.6777 0.0000 1.0500 + 1 4 3 91.9273 38.0207 0.5387 0.0000 1.6777 0.0000 1.0500 + 1 4 4 92.6933 9.9708 1.6094 0.0000 1.6777 0.0000 1.0500 + 3 4 3 73.4749 42.7640 1.7325 -17.5007 1.6777 0.0000 1.0500 + 3 4 4 73.9183 44.8857 1.1980 -0.9193 1.6777 0.0000 1.0500 + 4 4 4 74.0572 15.4709 5.4220 0.0000 1.6777 0.0000 1.0500 + 1 4 2 72.7016 33.4153 1.0224 0.0000 0.0222 0.0000 1.0500 + 2 4 3 82.4368 44.1900 1.9273 0.0000 0.0222 0.0000 1.0500 + 2 4 4 82.6883 39.9831 1.1916 0.0000 0.0222 0.0000 1.0500 + 2 4 2 71.2183 14.4528 3.6870 0.0000 0.0222 0.0000 1.0500 + 1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400 + 1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400 + 2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400 + 1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400 + 1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400 + 2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400 + 2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400 + 6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241 + 2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400 + 2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400 + 3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400 + 2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400 + 3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400 + 6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400 + 2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400 + 3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400 + 2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400 + 6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400 + 3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400 + 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 + 20 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n + 1 1 1 1 0.0000 23.2168 0.1811 -4.6220 -1.9387 0.0000 0.0000 + 1 1 1 2 0.0000 45.7984 0.3590 -5.7106 -2.9459 0.0000 0.0000 + 2 1 1 2 0.0000 44.6445 0.3486 -5.1725 -0.8717 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 1 3 0 5.0520 16.7344 0.5590 -3.0181 -2.0000 0.0000 0.0000 + 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 3 3 0 0.0115 68.9706 0.8253 -28.4693 0.0000 0.0000 0.0000 + 0 1 4 0 -4.0616 66.2036 0.3855 -4.4414 -2.0000 0.0000 0.0000 + 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 + 0 3 4 0 1.1130 14.8049 0.0231 -10.7175 -2.0000 0.0000 0.0000 + 0 4 4 0 -0.0851 37.4200 0.0107 -3.5209 -2.0000 0.0000 0.0000 + 0 1 1 0 0.0000 0.9305 0.0000 -24.2568 0.0000 0.0000 0.0000 + 4 1 4 4 -3.6064 43.6430 0.0004 -11.5507 -2.0000 0.0000 0.0000 + 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000 + 0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000 + 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000 + 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000 + 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000 + 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 + 3 2 3 2.0431 -6.6813 3.5000 1.7295 + 3 2 4 1.6740 -10.9581 3.5000 1.7295 + 4 2 3 1.4889 -9.6465 3.5000 1.7295 + 4 2 4 1.8324 -8.0074 3.5000 1.7295 + 3 2 5 2.6644 -3.9547 3.5000 1.7295 + 4 2 5 4.0476 -5.7038 3.5000 1.7295 + 5 2 3 2.1126 -4.5790 3.5000 1.7295 + 5 2 4 2.2066 -5.7038 3.5000 1.7295 + 5 2 5 1.9461 -4.0000 3.5000 1.7295 diff --git a/examples/reax/in.reax.rdx b/examples/reax/in.reax.rdx new file mode 100644 index 0000000000..a2a6949e40 --- /dev/null +++ b/examples/reax/in.reax.rdx @@ -0,0 +1,24 @@ +# REAX potential for RDX system +# this run is equivalent to GRASP testreax + +units real + +atom_style charge +read_data data.rdx + +pair_style reax 10.0 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 10 +thermo_modify format float %15.14g + +timestep 1.0 + +dump 1 all atom 10 dump.reax.rdx + +run 100 diff --git a/examples/reax/in.reax.tatb b/examples/reax/in.reax.tatb new file mode 100644 index 0000000000..dc8f81187b --- /dev/null +++ b/examples/reax/in.reax.tatb @@ -0,0 +1,25 @@ +# REAX potential for TATB system +# this run is equivalent to GRASP testtatb + +units real + +atom_style charge +read_data data.tatb + +pair_style reax 10.0 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve + +thermo 1 +thermo_style custom step temp evdwl ecoul pe ke etotal press + +timestep 0.0625 + +dump 1 all atom 25 dump.reax.tatb +dump_modify 1 scale no + +run 25 diff --git a/examples/reax/log.reax.rdx.9Jan09.linux.1 b/examples/reax/log.reax.rdx.9Jan09.linux.1 new file mode 100644 index 0000000000..7150edf136 --- /dev/null +++ b/examples/reax/log.reax.rdx.9Jan09.linux.1 @@ -0,0 +1,60 @@ +LAMMPS (9 Jan 2009) +# REAX potential for RDX system +# this run is equivalent to GRASP testreax + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 processor grid + 21 atoms + +pair_style reax 10.0 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 10 +thermo_modify format float %15.14g + +timestep 1.0 + +dump 1 all atom 10 dump.reax.rdx + +run 100 +Memory usage per processor = 1.9804 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -2047.6192801334 0 -2047.6192801334 1411.6115263466 + 10 3.6258171813679 -2047.9367433642 0 -2047.7205859183 -299.36769970561 + 20 3.4854376925069 -2048.0660279873 0 -2047.8582394332 475.16845315344 + 30 2.5137625579087 -2047.6831945786 0 -2047.5333336047 -338.78447400608 + 40 3.028268506362 -2047.8909509029 0 -2047.7104170389 30.336593968351 + 50 1.9909740924203 -2047.6767143308 0 -2047.5580200191 -711.00589942496 + 60 3.0218387059402 -2047.8022916718 0 -2047.6221411281 885.14836573571 + 70 3.7978262058847 -2048.0109710832 0 -2047.7845591128 -398.03834475587 + 80 3.7467426883643 -2047.9462376339 0 -2047.7228710687 225.47962761808 + 90 2.6678278539028 -2047.7300185675 0 -2047.5709728059 -443.01207186006 + 100 2.7677479999004 -2047.863150798 0 -2047.698148177 -203.18419576651 +Loop time of 0.624502 on 1 procs for 100 steps with 21 atoms + +Pair time (%) = 0.621737 (99.5573) +Neigh time (%) = 0.00102305 (0.163819) +Comm time (%) = 0.000733376 (0.117434) +Outpt time (%) = 0.000679255 (0.108767) +Other time (%) = 0.000328779 (0.0526466) + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1110 ave 1110 max 1110 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1110 +Ave neighs/atom = 52.8571 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.rdx.9Jan09.linux.4 b/examples/reax/log.reax.rdx.9Jan09.linux.4 new file mode 100644 index 0000000000..0276043c1d --- /dev/null +++ b/examples/reax/log.reax.rdx.9Jan09.linux.4 @@ -0,0 +1,60 @@ +LAMMPS (9 Jan 2009) +# REAX potential for RDX system +# this run is equivalent to GRASP testreax + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 processor grid + 21 atoms + +pair_style reax 10.0 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 10 +thermo_modify format float %15.14g + +timestep 1.0 + +dump 1 all atom 10 dump.reax.rdx + +run 100 +Memory usage per processor = 2.12595 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -2047.619198364 0 -2047.619198364 1411.6115014455 + 10 3.6258172064233 -2047.9367430834 0 -2047.720585636 -299.36773853231 + 20 3.4854376755222 -2048.0660277267 0 -2047.8582391737 475.16836372124 + 30 2.5137625613646 -2047.6831945262 0 -2047.5333335521 -338.78451555999 + 40 3.0282685107275 -2047.8909508952 0 -2047.7104170309 30.336594625277 + 50 1.9909741168896 -2047.6767142995 0 -2047.5580199864 -711.00591844289 + 60 3.0218388134802 -2047.802290215 0 -2047.6221396649 885.14839263854 + 70 3.7978262741497 -2048.0109705523 0 -2047.7845585778 -398.03839906035 + 80 3.7467427256751 -2047.9462376146 0 -2047.7228710472 225.47957554937 + 90 2.6678279363425 -2047.7300185521 0 -2047.5709727857 -443.01208904133 + 100 2.7677479912881 -2047.8631507982 0 -2047.6981481776 -203.18423218689 +Loop time of 0.975732 on 4 procs for 100 steps with 21 atoms + +Pair time (%) = 0.751038 (76.9718) +Neigh time (%) = 0.000374079 (0.0383383) +Comm time (%) = 0.217836 (22.3254) +Outpt time (%) = 0.00597531 (0.612392) +Other time (%) = 0.000507712 (0.052034) + +Nlocal: 5.25 ave 14 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 433 max 282 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 305 ave 784 max 0 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 1220 +Ave neighs/atom = 58.0952 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.9Jan09.linux.1 b/examples/reax/log.reax.tatb.9Jan09.linux.1 new file mode 100644 index 0000000000..d9ca9c443a --- /dev/null +++ b/examples/reax/log.reax.tatb.9Jan09.linux.1 @@ -0,0 +1,76 @@ +LAMMPS (9 Jan 2009) +# REAX potential for TATB system +# this run is equivalent to GRASP testtatb + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 1 by 1 processor grid + 384 atoms + +pair_style reax 10.0 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve + +thermo 1 +thermo_style custom step temp evdwl ecoul pe ke etotal press + +timestep 0.0625 + +dump 1 all atom 25 dump.reax.tatb +dump_modify 1 scale no + +run 25 +Memory usage per processor = 6.47708 Mbytes +Step Temp E_vdwl E_coul PotEng KinEng TotEng Press + 0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92 + 1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29 + 2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02 + 3 13.798172 -42912.254 -2080.9718 -44993.226 15.752687 -44977.473 356972.83 + 4 24.486472 -42924.199 -2081.2329 -45005.432 27.954986 -44977.477 361762.22 + 5 38.17262 -42939.494 -2081.5712 -45021.065 43.579781 -44977.485 367944.3 + 6 54.814793 -42958.09 -2081.9848 -45040.075 62.579322 -44977.496 375525.26 + 7 74.361855 -42980.094 -2082.4701 -45062.564 84.89523 -44977.669 384488.13 + 8 96.753115 -43005.107 -2083.0273 -45088.135 110.45822 -44977.676 394820.42 + 9 121.91206 -43032.705 -2083.6635 -45116.368 139.18094 -44977.188 406680.23 + 10 149.75446 -43063.797 -2084.3724 -45148.169 170.96721 -44977.202 419448.39 + 11 180.18901 -43097.773 -2085.1575 -45182.93 205.71283 -44977.218 433126.49 + 12 213.10176 -43134.679 -2086.0149 -45220.694 243.28768 -44977.407 447323.77 + 13 248.35364 -43173.885 -2086.9468 -45260.832 283.533 -44977.299 461500.69 + 14 285.77131 -43215.627 -2087.9521 -45303.579 326.25089 -44977.329 474776.65 + 15 325.13312 -43259.523 -2089.0299 -45348.553 371.18831 -44977.365 485994.64 + 16 366.14805 -43305.244 -2090.1788 -45395.422 418.01302 -44977.409 493592.79 + 17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06 + 18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64 + 19 494.65084 -43448.29 -2094.0464 -45542.336 564.71825 -44977.618 473698.76 + 20 537.15237 -43495.483 -2095.4689 -45590.952 613.24013 -44977.712 445393.41 + 21 578.07545 -43540.818 -2096.9532 -45637.772 659.95998 -44977.812 403758.92 + 22 616.45506 -43583.188 -2098.4958 -45681.684 703.77607 -44977.908 349235.78 + 23 651.3754 -43621.54 -2100.0897 -45721.629 743.64289 -44977.987 284158.54 + 24 682.06338 -43654.313 -2101.7345 -45756.048 778.67782 -44977.37 211816.13 + 25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.27 +Loop time of 8.67501 on 1 procs for 25 steps with 384 atoms + +Pair time (%) = 8.59189 (99.0418) +Neigh time (%) = 0.0744822 (0.858583) +Comm time (%) = 0.00496221 (0.0572011) +Outpt time (%) = 0.0024147 (0.0278352) +Other time (%) = 0.00126433 (0.0145744) + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286819 ave 286819 max 286819 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 286819 +Ave neighs/atom = 746.924 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.9Jan09.linux.4 b/examples/reax/log.reax.tatb.9Jan09.linux.4 new file mode 100644 index 0000000000..191a6c9c99 --- /dev/null +++ b/examples/reax/log.reax.tatb.9Jan09.linux.4 @@ -0,0 +1,76 @@ +LAMMPS (9 Jan 2009) +# REAX potential for TATB system +# this run is equivalent to GRASP testtatb + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 2 by 2 processor grid + 384 atoms + +pair_style reax 10.0 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve + +thermo 1 +thermo_style custom step temp evdwl ecoul pe ke etotal press + +timestep 0.0625 + +dump 1 all atom 25 dump.reax.tatb +dump_modify 1 scale no + +run 25 +Memory usage per processor = 3.08409 Mbytes +Step Temp E_vdwl E_coul PotEng KinEng TotEng Press + 0 0 -42896.832 -2080.6306 -44977.462 0 -44977.462 350844.92 + 1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29 + 2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02 + 3 13.798172 -42912.254 -2080.9729 -44993.227 15.752687 -44977.474 356972.84 + 4 24.486472 -42924.199 -2081.2309 -45005.43 27.954986 -44977.475 361762.21 + 5 38.17262 -42939.494 -2081.5707 -45021.065 43.579781 -44977.485 367944.29 + 6 54.814793 -42958.09 -2081.9854 -45040.075 62.579322 -44977.496 375525.33 + 7 74.361855 -42980.094 -2082.4699 -45062.564 84.89523 -44977.669 384488.09 + 8 96.753115 -43005.107 -2083.0269 -45088.134 110.45822 -44977.676 394820.42 + 9 121.91207 -43032.705 -2083.6626 -45116.368 139.18094 -44977.187 406680.22 + 10 149.75446 -43063.797 -2084.3728 -45148.169 170.96721 -44977.202 419448.39 + 11 180.18901 -43097.773 -2085.1572 -45182.93 205.71283 -44977.217 433126.49 + 12 213.10176 -43134.679 -2086.0148 -45220.694 243.28768 -44977.406 447323.77 + 13 248.35364 -43173.885 -2086.9469 -45260.832 283.533 -44977.299 461500.69 + 14 285.77131 -43215.627 -2087.9531 -45303.58 326.25089 -44977.33 474776.65 + 15 325.13312 -43259.523 -2089.0299 -45348.553 371.18831 -44977.365 485994.64 + 16 366.14805 -43305.244 -2090.1788 -45395.422 418.01302 -44977.409 493592.79 + 17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06 + 18 451.48082 -43400.279 -2092.6894 -45492.968 515.43319 -44977.535 489764.64 + 19 494.65084 -43448.29 -2094.046 -45542.335 564.71825 -44977.617 473698.77 + 20 537.15237 -43495.483 -2095.4689 -45590.952 613.24013 -44977.712 445393.41 + 21 578.07545 -43540.818 -2096.9535 -45637.772 659.95998 -44977.812 403758.91 + 22 616.45506 -43583.188 -2098.4937 -45681.682 703.77607 -44977.906 349235.9 + 23 651.3754 -43621.54 -2100.0898 -45721.63 743.64289 -44977.987 284158.53 + 24 682.06338 -43654.313 -2101.7343 -45756.047 778.67782 -44977.37 211816.14 + 25 708.05182 -43682.322 -2103.4222 -45785.744 808.34754 -44977.397 138937.26 +Loop time of 4.36095 on 4 procs for 25 steps with 384 atoms + +Pair time (%) = 4.20042 (96.3188) +Neigh time (%) = 0.0155269 (0.356043) +Comm time (%) = 0.128759 (2.95254) +Outpt time (%) = 0.0149072 (0.341834) +Other time (%) = 0.00134313 (0.030799) + +Nlocal: 96 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79731 ave 79731 max 79731 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 318924 +Ave neighs/atom = 830.531 +Neighbor list builds = 5 +Dangerous builds = 0