From 9be41fa46b79160570a816e6da2897caad50b5c4 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Sat, 1 Feb 2014 18:04:52 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11442 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/KAPPA/in.heat | 2 +- examples/KAPPA/in.heatflux | 2 +- examples/comb/data.comb3-OHCCu | 1382 ++++++++++++++++---------------- examples/comb/in.comb3 | 2 +- 4 files changed, 694 insertions(+), 694 deletions(-) diff --git a/examples/KAPPA/in.heat b/examples/KAPPA/in.heat index a49ee97d8e..b9eb6d66a7 100644 --- a/examples/KAPPA/in.heat +++ b/examples/KAPPA/in.heat @@ -67,7 +67,7 @@ compute ke all ke/atom variable temp atom c_ke/1.5 fix 2 all ave/spatial 10 100 1000 z lower 0.05 v_temp & - file heat.temp.profile units reduced + file profile.heat units reduced variable tdiff equal f_2[11][3]-f_2[1][3] fix ave all ave/time 1 1 1000 v_tdiff ave running start 13000 diff --git a/examples/KAPPA/in.heatflux b/examples/KAPPA/in.heatflux index c56b20971f..04be77e90b 100644 --- a/examples/KAPPA/in.heatflux +++ b/examples/KAPPA/in.heatflux @@ -63,7 +63,7 @@ variable Jz equal c_flux[3]/vol fix 1 all nve fix JJ all ave/correlate $s $p $d & c_flux[1] c_flux[2] c_flux[3] type auto & - file heatflux.flux.profile ave running + file profile.heatflux ave running variable scale equal $s*dt/$t/$t/vol variable k11 equal trap(f_JJ[3])*${scale} diff --git a/examples/comb/data.comb3-OHCCu b/examples/comb/data.comb3-OHCCu index a68523ab89..0625504eb0 100644 --- a/examples/comb/data.comb3-OHCCu +++ b/examples/comb/data.comb3-OHCCu @@ -1,695 +1,695 @@ data.test Cu2O(110)-graphene-OH - 682 atoms - - 5 atom types - - 0.00000 21.30000 xlo xhi - 0.00000 24.60000 ylo yhi - 0.00000 23.81620 zlo zhi - 0.0 0.0 0.0 xy xz yz + 682 atoms -Atoms + 5 atom types + + 0.0000 21.3000 xlo xhi + 0.0000 24.6000 ylo yhi + 0.0000 33.8162 zlo zhi + 0.000 0.000 0.000 xy xz yz + + Atoms # ATOMS id type q x y z -1 1 -0.769123 8.45621 6.03653 0.0976449 -2 2 0.611017 16.0099 4.52565 0.00102433 -3 2 0.619339 20.2793 7.55712 -0.00150832 -4 1 -0.750617 14.9921 21.071 0.102896 -5 1 -0.767855 6.49163 15.1069 0.0996268 -6 2 0.425598 3.21239 22.7278 0.0216791 -7 1 -0.74251 8.44553 24.5439 0.120487 -8 1 -0.769079 12.7191 6.04409 0.102374 -9 2 0.602011 20.2689 1.48815 23.8126 -10 2 0.610438 16.0154 13.5861 23.8052 -11 2 0.609789 11.7393 1.47972 23.8122 -12 1 -0.773858 19.3269 9.0626 0.115159 -13 1 -0.767911 10.7743 3.01107 0.100231 -14 2 0.60782 7.46709 16.6067 0.00191274 -15 2 0.599991 16.0148 16.5982 -0.000617927 -16 1 -0.741057 4.16603 24.5399 0.120671 -17 1 -0.749485 10.7367 21.0821 0.108909 -18 2 0.630171 7.46807 19.6336 23.8108 -19 2 0.604265 3.19691 7.5427 23.8123 -20 2 0.614008 20.2686 13.5905 23.8051 -21 1 -0.773574 21.2208 18.1228 0.0933083 -22 1 -0.746241 21.2191 24.5281 0.135302 -23 1 -0.770824 2.22607 3.02101 0.110896 -24 1 -0.742779 12.7048 24.5411 0.121782 -25 2 0.606562 11.746 13.586 23.8111 -26 1 -0.772917 2.23551 9.06357 0.0991271 -27 2 0.60514 16.003 7.5488 -0.000709082 -28 1 -0.770797 15.04 9.06486 0.0970965 -29 2 0.608332 7.47542 1.48076 23.8151 -30 1 -0.750366 6.45593 21.0891 0.10325 -31 2 0.597975 3.20052 1.48752 23.8091 -32 1 -0.769956 16.9812 6.04631 0.106327 -33 2 0.599247 11.7399 4.52913 23.813 -34 1 -0.769026 8.44345 12.068 0.110137 -35 1 -0.77142 6.51071 9.05369 0.111236 -36 2 0.611023 16.0078 10.5628 23.8094 -37 1 -0.769833 19.3252 3.02386 0.100801 -38 1 -0.752573 2.19769 21.0893 0.104233 -39 2 0.596674 16.0145 1.48403 0.00279292 -40 2 0.431298 20.2859 22.7179 0.027154 -41 1 -0.768336 4.17198 12.0737 0.09626 -42 1 -0.768624 6.51542 3.01655 0.111473 -43 1 -0.771194 2.22841 15.1051 0.107803 -44 1 -0.768992 4.18582 6.04703 0.0981162 -45 1 -0.755961 19.275 21.0852 0.115119 -46 1 -0.768902 15.0536 3.02401 0.116547 -47 1 -0.770016 10.7707 15.0886 0.109583 -48 2 0.602412 11.7399 7.54914 23.8106 -49 1 -0.771575 12.7113 18.1098 0.102352 -50 1 -0.772837 4.17761 18.1206 0.105278 -51 1 -0.771647 12.7202 12.0767 0.107035 -52 1 -0.774079 21.227 12.0792 0.0961184 -53 2 0.616026 20.2771 10.5646 23.8083 -54 2 0.635783 16.0106 19.6226 23.8113 -55 2 0.591918 7.4699 13.5804 23.8101 -56 1 -0.768332 15.0491 15.0869 0.0992011 -57 1 -0.769472 10.7698 9.06316 0.111058 -58 2 0.630818 11.741 19.622 23.8098 -59 1 -0.772744 16.9824 12.071 0.099304 -60 2 0.422461 11.7518 22.7194 0.0336345 -61 1 -0.774292 21.221 6.04671 0.111422 -62 2 0.610942 7.46914 10.5662 0.00213254 -63 1 -0.772443 19.3161 15.0946 0.112636 -64 2 0.595019 3.19973 4.52509 23.8105 -65 2 0.417347 7.47984 22.7208 0.0261967 -66 2 0.628852 3.19706 19.6296 23.8118 -67 2 0.605685 11.7369 10.5613 23.8138 -68 2 0.605657 7.47749 7.53982 23.8142 -69 1 -0.771922 16.9855 18.1212 0.0934479 -70 2 0.605268 3.20555 16.6066 -0.000489731 -71 2 0.612882 3.20113 10.5717 23.8044 -72 2 0.605992 11.7441 16.5965 -0.000134756 -73 2 0.640047 20.2664 19.6262 23.8037 -74 2 0.61649 20.2792 4.52506 23.8065 -75 2 0.59832 3.19447 13.5853 23.8098 -76 2 0.608836 20.2744 16.6038 23.8116 -77 1 -0.742759 16.9865 24.5358 0.141347 -78 1 -0.771642 8.43934 18.1231 0.0993605 -79 2 0.408897 16.0222 22.7169 0.0228131 -80 2 0.607338 7.47533 4.53008 0.0010266 -81 2 0.445033 9.60489 15.0882 1.5004 -82 2 0.450494 5.32974 6.03044 1.49367 -83 2 0.446689 9.59994 12.0762 1.49226 -84 2 0.451533 5.33644 9.05044 1.4892 -85 2 0.538987 18.1497 21.1497 1.49399 -86 2 0.445799 1.06161 6.03183 1.50122 -87 2 0.441169 9.60198 6.03019 1.49685 -88 2 0.446451 9.61665 3.01821 1.49676 -89 2 0.448388 1.06215 12.0711 1.49301 -90 2 0.524331 5.3363 24.5194 1.49282 -91 2 0.454038 1.07682 15.0902 1.49207 -92 2 0.53754 1.07857 24.5377 1.49764 -93 2 0.426862 18.1444 18.1067 1.49225 -94 2 0.433886 13.87 18.1101 1.49688 -95 2 0.433411 13.8745 15.0882 1.4917 -96 2 0.533502 9.59475 24.5206 1.49348 -97 2 0.442192 5.32973 18.1199 1.49886 -98 2 0.450504 13.8766 12.0728 1.4968 -99 2 0.446306 18.1454 9.06093 1.496 -100 2 0.452786 13.8781 3.01581 1.49351 -101 2 0.446197 1.0738 9.05905 1.4943 -102 2 0.442572 18.1364 12.0681 1.49593 -103 2 0.440415 18.1373 6.04176 1.49628 -104 2 0.530672 13.8759 21.159 1.49374 -105 2 0.448135 5.34441 15.0965 1.49675 -106 2 0.531078 5.3391 21.1557 1.49074 -107 2 0.426494 1.05977 18.1113 1.49715 -108 2 0.433992 5.33387 12.0705 1.48926 -109 2 0.528513 13.8743 24.5199 1.49419 -110 2 0.449555 9.61669 9.0527 1.50039 -111 2 0.546167 18.1417 24.5212 1.50108 -112 2 0.440717 18.15 3.00771 1.49794 -113 2 0.450668 13.8678 6.04047 1.49008 -114 2 0.4416 5.34251 3.01186 1.49826 -115 2 0.529086 1.07696 21.1485 1.49596 -116 2 0.446775 18.1476 15.0918 1.49548 -117 2 0.520477 9.61297 21.1485 1.50117 -118 2 0.427761 9.59974 18.1088 1.50119 -119 2 0.447199 13.878 9.05435 1.49002 -120 2 0.462953 1.07333 3.01797 1.49406 -121 2 0.393455 11.7445 16.5993 3.01494 -122 1 -0.76307 8.54662 15.0859 3.02014 -123 2 0.410757 11.7413 13.5863 3.01152 -124 2 0.395665 3.20619 10.5609 3.01493 -125 2 0.184843 15.9961 22.7517 3.01615 -126 1 -0.756123 12.8573 21.0654 3.0043 -127 1 -0.752336 17.1447 21.0829 3.00274 -128 1 -0.763198 10.6714 6.04963 3.01864 -129 2 0.409249 11.7447 7.5474 3.01475 -130 1 -0.764709 14.9516 18.1092 3.01638 -131 1 -0.763517 10.6734 12.0901 3.0146 -132 1 -0.762859 14.9416 6.04483 3.00595 -133 2 0.408252 7.46333 10.5597 3.0101 -134 2 0.388122 11.7347 10.5703 3.01396 -135 1 -0.76412 19.2078 12.072 3.01077 -136 1 -0.765408 0.0291499 3.0274 3.00097 -137 1 -0.745864 10.6631 24.525 3.01854 -138 2 0.403102 3.19564 16.5986 3.01103 -139 1 -0.762589 4.27923 9.05691 3.00408 -140 2 0.190345 20.2433 22.7445 3.01101 -141 2 0.382794 7.46608 1.48789 3.00669 -142 2 0.396065 20.2803 7.54655 3.01894 -143 2 0.414195 7.47615 4.53308 3.01252 -144 2 0.393869 20.2696 13.5854 3.01666 -145 2 0.405708 20.2722 10.569 3.01776 -146 1 -0.763729 8.54007 9.06175 3.00958 -147 2 0.378315 11.7395 1.49104 3.01423 -148 1 -0.763254 17.0851 15.0961 3.01252 -149 2 0.386604 11.744 4.53136 3.01737 -150 1 -0.762945 12.8181 9.05354 3.00523 -151 1 -0.76081 17.0932 3.01865 3.01422 -152 2 0.375949 20.2801 1.47724 3.01367 -153 2 0.419965 20.2725 4.53619 3.01004 -154 2 0.410429 16.0147 16.6022 3.01722 -155 1 -0.746876 19.2121 24.5284 3.00927 -156 2 0.432469 20.2677 19.6175 3.01844 -157 2 0.410301 16.01 19.6306 3.00949 -158 1 -0.745363 2.13416 24.5266 3.01663 -159 1 -0.764752 6.39701 18.1176 3.01917 -160 1 -0.75434 4.33625 21.0733 3.01383 -161 2 0.428127 7.46574 19.6221 3.01567 -162 2 0.393171 16.0039 13.5842 3.0162 -163 1 -0.764305 0.0249641 15.1047 3.00892 -164 2 0.411061 3.1974 4.53156 3.01506 -165 1 -0.765743 2.14046 18.1158 3.01947 -166 1 -0.755391 0.068377 21.0715 3.00517 -167 2 0.182853 7.45015 22.7498 3.01874 -168 1 -0.764846 14.934 12.0733 3.01598 -169 2 0.419096 3.20312 19.6338 3.00953 -170 2 0.400623 16.0091 7.54702 3.01602 -171 1 -0.767041 19.214 18.1181 3.02033 -172 1 -0.762737 12.8123 15.0922 3.01778 -173 2 0.180434 3.18671 22.751 3.01136 -174 1 -0.744373 14.9418 24.5329 3.01449 -175 1 -0.763558 19.2237 6.0329 3.01309 -176 1 -0.763029 4.28013 15.1007 3.01903 -177 1 -0.762171 17.0827 9.0675 3.00477 -178 2 0.402208 7.4699 13.5805 3.01706 -179 1 -0.764605 2.12552 12.0758 3.01109 -180 2 0.38784 7.46578 16.5973 3.02007 -181 1 -0.760318 12.8184 3.01127 3.0104 -182 2 0.380718 16.0074 1.49067 3.01161 -183 2 0.394514 16.0076 4.5271 3.01998 -184 1 -0.743339 6.41246 24.5298 3.01425 -185 1 -0.761972 4.27285 3.02774 3.01865 -186 1 -0.764102 2.13402 6.03355 3.01244 -187 1 -0.764191 6.40471 12.0714 3.01895 -188 1 -0.7645 0.0367277 9.06542 3.01241 -189 1 -0.766583 10.6805 18.1257 3.02106 -190 1 -0.754367 8.59106 21.0627 3.02096 -191 2 0.436434 11.739 19.6281 3.01145 -192 2 0.18079 11.7238 22.7616 3.01895 -193 2 0.372167 3.19506 1.4852 3.01265 -194 1 -0.764592 6.4082 6.0365 3.00106 -195 2 0.409464 20.2786 16.608 3.01548 -196 2 0.406537 16.0096 10.5686 3.01361 -197 2 0.3943 3.20748 7.54208 3.00935 -198 2 0.399561 7.46896 7.55134 3.00759 -199 1 -0.762413 8.53658 3.02899 3.00525 -200 2 0.390999 3.20744 13.5842 3.00843 -201 2 0.407709 5.33142 9.06105 4.52771 -202 2 0.413819 9.61122 15.0893 4.52601 -203 2 0.392561 5.33443 6.03816 4.522 -204 2 0.416517 1.06403 9.05559 4.52415 -205 2 0.401678 9.61054 12.0796 4.5323 -206 2 0.393569 18.1383 18.1121 4.53374 -207 2 0.398342 9.6083 9.06107 4.52107 -208 2 0.400612 18.1499 15.0878 4.53165 -209 2 0.410872 9.60625 6.04097 4.5258 -210 2 0.403092 1.06395 15.0975 4.53027 -211 2 0.405357 18.1502 12.0759 4.52986 -212 2 0.383437 18.1518 9.06208 4.53137 -213 2 0.409418 5.34231 3.00808 4.52185 -214 2 0.394883 1.06676 3.01487 4.52945 -215 2 0.476769 18.1403 21.1576 4.53289 -216 2 0.395639 13.8767 18.1169 4.52712 -217 2 0.409904 1.06699 12.0742 4.52843 -218 2 0.39109 9.60224 3.01919 4.53098 -219 2 0.479703 5.33171 24.5118 4.52475 -220 2 0.40855 18.1485 3.0102 4.53168 -221 2 0.495644 9.5982 24.5121 4.52184 -222 2 0.48207 18.1478 24.5211 4.52759 -223 2 0.48905 13.8695 21.1491 4.52159 -224 2 0.495005 5.34236 21.1609 4.53347 -225 2 0.410066 13.8755 15.0921 4.52534 -226 2 0.396366 5.33434 18.1127 4.53248 -227 2 0.414849 13.87 12.0809 4.52912 -228 2 0.395921 18.1386 6.03934 4.52273 -229 2 0.398581 13.8733 6.03048 4.52864 -230 2 0.484778 1.06851 21.1515 4.52792 -231 2 0.399341 1.0699 6.04057 4.52229 -232 2 0.413648 5.33112 15.0931 4.52888 -233 2 0.396902 1.06742 18.1108 4.52166 -234 2 0.405351 13.8698 3.01841 4.52975 -235 2 0.410017 5.33777 12.0697 4.52223 -236 2 0.48585 13.8792 24.5135 4.52849 -237 2 0.491129 9.612 21.1522 4.52617 -238 2 0.398883 13.8755 9.05469 4.53308 -239 2 0.407542 9.61115 18.1114 4.52382 -240 2 0.493355 1.08157 24.532 4.52146 -241 2 0.401894 11.743 16.6047 6.02798 -242 2 0.406426 3.20001 16.5991 6.03118 -243 2 0.398507 3.20288 4.52348 6.03673 -244 1 -0.758128 19.1813 21.0686 6.05383 -245 1 -0.763436 10.6724 9.06426 6.05503 -246 1 -0.763146 6.41077 3.02599 6.04731 -247 2 0.19834 20.2811 22.7491 6.03629 -248 2 0.391804 11.733 7.54373 6.03678 -249 2 0.395604 11.7436 10.5715 6.04038 -250 1 -0.766105 19.2287 15.0921 6.04112 -251 2 0.376901 7.47335 1.48271 6.03764 -252 2 0.417278 20.2702 13.5841 6.0331 -253 2 0.396734 20.2782 16.6062 6.03432 -254 2 0.404614 7.47654 4.53314 6.03307 -255 1 -0.765421 19.2306 9.05521 6.05809 -256 1 -0.76183 10.6835 3.01255 6.05257 -257 1 -0.744739 8.55136 24.5279 6.0447 -258 1 -0.764003 17.0797 12.0785 6.04211 -259 2 0.398513 20.2724 10.5628 6.03302 -260 2 0.399524 11.7346 1.48882 6.02926 -261 2 0.401074 11.7343 4.53014 6.0333 -262 1 -0.762499 19.2212 3.01354 6.04721 -263 1 -0.745628 17.0818 24.5297 6.04189 -264 2 0.387602 20.2772 1.49601 6.03255 -265 2 0.399632 20.2742 4.52368 6.03118 -266 1 -0.763551 2.13881 3.01752 6.05483 -267 1 -0.756273 6.34934 21.0679 6.05553 -268 1 -0.756825 2.08915 21.0795 6.05162 -269 1 -0.764542 2.13055 9.06731 6.04243 -270 1 -0.768978 12.7955 18.1323 6.03534 -271 1 -0.76822 4.25876 18.1172 6.05389 -272 2 0.432515 16.0047 19.6336 6.02966 -273 2 0.191441 16.0238 22.7591 6.03391 -274 1 -0.770285 0.0187921 18.1295 6.04909 -275 2 0.422881 7.47349 19.6296 6.03825 -276 2 0.173398 7.48432 22.7521 6.03495 -277 1 -0.765573 0.0213659 6.04194 6.05221 -278 1 -0.764864 14.9418 15.0991 6.04152 -279 1 -0.763956 12.8109 12.0835 6.03802 -280 2 0.423077 3.20149 19.6274 6.03758 -281 2 0.39711 16.0091 13.5862 6.03451 -282 2 0.394611 16.0053 16.6092 6.03229 -283 2 0.194746 3.22073 22.7519 6.03041 -284 1 -0.743342 4.26507 24.5243 6.04468 -285 1 -0.747885 0.0200292 24.5208 6.0369 -286 1 -0.764288 14.9398 9.06026 6.05704 -287 1 -0.764663 6.40258 15.0891 6.04376 -288 1 -0.762967 12.8081 6.03688 6.04669 -289 1 -0.76566 4.27942 12.0815 6.04631 -290 2 0.397261 16.0128 7.54373 6.03084 -291 2 0.395762 16.0136 10.5663 6.03725 -292 2 0.384166 3.20064 7.55175 6.03202 -293 2 0.402189 7.46724 13.5782 6.03206 -294 2 0.388943 7.467 16.6036 6.04089 -295 2 0.394632 3.19608 10.5675 6.04082 -296 1 -0.761697 14.9554 3.01516 6.04393 -297 1 -0.745366 12.8054 24.5397 6.04206 -298 1 -0.763699 8.5477 6.03602 6.04581 -299 2 0.389543 16.0113 1.49082 6.04081 -300 2 0.399554 16.0092 4.53007 6.02914 -301 1 -0.766382 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681 1 -0.241615000E+00 0.103127000E+02 0.105349000E+02 0.192692400E+02 + 682 3 0.966337000E-01 0.110717000E+02 0.984544000E+01 0.196080400E+02 diff --git a/examples/comb/in.comb3 b/examples/comb/in.comb3 index 601fe92631..a75b7d9837 100644 --- a/examples/comb/in.comb3 +++ b/examples/comb/in.comb3 @@ -23,7 +23,7 @@ neigh_modify every 1 delay 0 check yes #dump_modify 1 element O Cu H C C fix 1 all nve -fix 2 all qeq/comb 10 1e-3 file fq.out +fix 2 all qeq/comb 10 31e-3 file fq.out timestep 0.00020