diff --git a/examples/reax/AB/README b/examples/reax/AB/README deleted file mode 100644 index 5f12f8e477..0000000000 --- a/examples/reax/AB/README +++ /dev/null @@ -1,30 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -Ammonia Borane: - - The follow information is reproduced from: - - "Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; - Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492" - - - QM data were generated describing the single and - (if relevant) double and triple bond dissociation - for all B/N/O/H combinations. These data were used - to derive initial ReaxFF bond parameters, and all - calculations were performed using DFT with the B3LYP - functional and the Pople 6-311G** basis set. - - - The training set was then extended with QM data - describing angular distortions in a set of small - AB-related (AB = H3N-BH3) molecules. These data - were used to derive the initial ReaxFF angular - parameters. - - - The training set was extended with reaction barriers - for key reaction steps such as H2 release - from AB, dimerization of H2B-NH2 and reaction - energies associated with H2 release from AB and with AB - oxidation. diff --git a/examples/reax/AB/data.AB b/examples/reax/AB/data.AB deleted file mode 100644 index 11cf7f7b83..0000000000 --- a/examples/reax/AB/data.AB +++ /dev/null @@ -1,121 +0,0 @@ -# Ammonia Borane - -104 atoms -3 atom types - -0 25.000 xlo xhi -0 25.000 ylo yhi -0 25.000 zlo zhi - -Masses - -1 1.0080 -2 10.8117 -3 14.0067 - -Atoms - - 1 3 0.0 21.58564 10.86619 4.70885 - 2 1 0.0 21.19760 9.94446 4.74054 - 3 1 0.0 21.14376 11.32383 5.48963 - 4 1 0.0 22.52969 10.72323 5.03709 - 5 2 0.0 21.33003 11.52202 3.17801 - 6 1 0.0 20.16015 11.81000 3.18142 - 7 1 0.0 22.10959 12.43989 3.23920 - 8 1 0.0 21.67217 10.56122 2.52638 - 9 3 0.0 4.24143 19.61017 3.81309 - 10 1 0.0 3.56235 19.79503 4.54088 - 11 1 0.0 3.71635 19.01681 3.17657 - 12 1 0.0 4.26467 20.49478 3.31128 - 13 2 0.0 5.67609 18.91643 4.40855 - 14 1 0.0 5.24445 17.78451 4.37952 - 15 1 0.0 6.37233 19.23409 3.46283 - 16 1 0.0 6.25149 19.12579 5.47206 - 17 3 0.0 0.89462 7.91396 14.99527 - 18 1 0.0 0.72479 8.43031 15.83903 - 19 1 0.0 1.24806 8.61493 14.37633 - 20 1 0.0 1.70866 7.41947 15.22380 - 21 2 0.0 24.55492 6.97703 14.54765 - 22 1 0.0 24.03223 6.60612 15.57703 - 23 1 0.0 23.92498 7.80225 13.92379 - 24 1 0.0 0.02583 6.09167 13.87354 - 25 3 0.0 4.66465 16.82677 16.99192 - 26 1 0.0 4.62534 16.28658 16.13848 - 27 1 0.0 3.74455 16.70664 17.37073 - 28 1 0.0 5.23064 16.24589 17.59551 - 29 2 0.0 5.02445 18.47393 16.97100 - 30 1 0.0 4.62973 18.72985 18.08626 - 31 1 0.0 6.20730 18.68932 16.81563 - 32 1 0.0 4.32199 18.83556 16.05590 - 33 3 0.0 7.48903 15.88476 18.79121 - 34 1 0.0 8.31121 15.49673 19.21568 - 35 1 0.0 6.87045 15.09772 18.76578 - 36 1 0.0 7.10399 16.44296 19.54910 - 37 2 0.0 7.93310 16.32894 17.23434 - 38 1 0.0 8.43068 15.30470 16.80480 - 39 1 0.0 6.95342 16.67000 16.59839 - 40 1 0.0 8.73737 17.23060 17.31825 - 41 3 0.0 19.55405 16.45468 3.81603 - 42 1 0.0 19.01196 16.26900 4.64950 - 43 1 0.0 18.84178 16.63550 3.12282 - 44 1 0.0 19.92571 17.37229 3.99337 - 45 2 0.0 20.78058 15.38170 3.37516 - 46 1 0.0 21.31391 15.94910 2.45252 - 47 1 0.0 21.43655 15.29867 4.38599 - 48 1 0.0 20.19343 14.37495 3.05930 - 49 3 0.0 11.25650 13.93863 6.50513 - 50 1 0.0 10.47802 13.34119 6.29339 - 51 1 0.0 10.88883 14.52507 7.24873 - 52 1 0.0 11.88104 13.31764 7.00803 - 53 2 0.0 11.80335 14.65105 5.07290 - 54 1 0.0 10.81860 15.20998 4.64424 - 55 1 0.0 12.62637 15.36828 5.60115 - 56 1 0.0 12.23749 13.81655 4.31005 - 57 3 0.0 14.12278 18.92964 16.18553 - 58 1 0.0 13.86785 18.29885 16.93515 - 59 1 0.0 14.63200 19.65592 16.67737 - 60 1 0.0 14.85867 18.42143 15.71710 - 61 2 0.0 12.82506 19.32328 15.17366 - 62 1 0.0 12.30690 18.24359 15.00075 - 63 1 0.0 12.09247 20.11034 15.72994 - 64 1 0.0 13.40632 19.74074 14.20032 - 65 3 0.0 7.15975 7.91772 21.87223 - 66 1 0.0 6.94095 8.85484 22.14906 - 67 1 0.0 7.14577 7.42244 22.75116 - 68 1 0.0 6.30154 7.60932 21.43191 - 69 2 0.0 8.65756 7.96870 21.10184 - 70 1 0.0 9.23138 8.64523 21.92967 - 71 1 0.0 9.14659 6.87844 20.90953 - 72 1 0.0 8.38539 8.53998 20.07235 - 73 3 0.0 3.60275 6.07904 14.47750 - 74 1 0.0 3.06913 6.82785 14.81958 - 75 1 0.0 4.31760 6.55009 13.96420 - 76 1 0.0 4.08183 5.77530 15.28947 - 77 2 0.0 2.92592 4.66779 13.85448 - 78 1 0.0 3.93110 4.13782 13.43914 - 79 1 0.0 2.38889 4.03886 14.73441 - 80 1 0.0 2.16003 5.04498 12.99309 - 81 3 0.0 19.85292 10.63565 14.28476 - 82 1 0.0 20.41401 10.45720 13.46284 - 83 1 0.0 19.71088 11.63033 14.24389 - 84 1 0.0 18.94474 10.27406 14.01871 - 85 2 0.0 20.47644 10.22299 15.80000 - 86 1 0.0 20.56662 9.01697 15.78854 - 87 1 0.0 21.53177 10.81320 15.70304 - 88 1 0.0 19.76851 10.65037 16.68948 - 89 3 0.0 9.35755 2.14123 0.37265 - 90 1 0.0 9.85587 2.70547 1.05361 - 91 1 0.0 9.77467 2.42073 24.50548 - 92 1 0.0 9.75048 1.22190 0.52235 - 93 2 0.0 7.67209 2.24069 0.25918 - 94 1 0.0 7.61413 3.39707 24.90925 - 95 1 0.0 7.02283 1.51970 24.53256 - 96 1 0.0 7.45770 2.01651 1.43307 - 97 3 0.0 14.57295 16.09372 1.38098 - 98 1 0.0 14.96678 16.71455 2.07503 - 99 1 0.0 14.15675 16.73222 0.71986 - 100 1 0.0 15.38847 15.76347 0.88832 - 101 2 0.0 13.58777 14.84818 1.95819 - 102 1 0.0 14.21056 14.18883 2.76070 - 103 1 0.0 12.64767 15.42497 2.46003 - 104 1 0.0 13.37239 14.31125 0.90033 diff --git a/examples/reax/AB/ffield.reax.AB b/examples/reax/AB/ffield.reax.AB deleted file mode 100644 index a745193882..0000000000 --- a/examples/reax/AB/ffield.reax.AB +++ /dev/null @@ -1,151 +0,0 @@ -Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492 - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.4514 !Overcoordination parameter - 56.6636 !Valency angle conjugation parameter - 3.0000 !Triple bond stabilisation parameter - 6.5000 !Triple bond stabilisation parameter - 50.0000 !C2-correction - 1.0701 !Undercoordination parameter - 15.0000 !Triple bond stabilisation parameter - 11.9083 !Undercoordination parameter - 13.3822 !Undercoordination parameter - -24.6710 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 5.8971 !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 - 5.8374 !Torsion/BO parameter - 10.0000 !Torsion overcoordination - 1.8820 !Torsion overcoordination - -1.2327 !Conjugation 0 (not used) - 2.1861 !Conjugation - 1.5591 !vdWaals shielding - 0.0100 !Cutoff for bond order (*100) - 0.7151 !Valency angle conjugation parameter - 2.7425 !Overcoordination parameter - 12.5819 !Overcoordination parameter - 2.1533 !Valency/lone pair parameter - 0.5000 !Not used - 20.0000 !Not used - 5.0000 !Molecular energy (not used) - 0.0000 !Molecular energy (not used) - 1.4155 !Valency angle conjugation parameter - 5 ! 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 - H 0.6867 1.0000 1.0080 1.3525 0.0616 0.7492 -0.1000 1.0000 - 9.3858 5.0013 1.0000 0.0000 121.1250 6.5362 7.0327 1.0000 - -0.1000 0.0000 59.5599 6.1752 4.8714 0.0009 1.0698 0.0000 - -15.7683 2.1504 1.0338 1.0000 2.8793 0.6000 0.1000 10.0000 - O 1.5423 2.0000 15.9990 2.0514 0.0880 1.0184 1.2611 6.0000 - 10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.5530 2.0000 - 0.9909 16.0134 68.6129 42.5068 1.4404 0.0713 0.9745 0.0000 - -3.5965 2.5000 1.0493 4.0000 2.9225 1.4000 0.1000 12.0000 - N 1.5520 3.0000 14.0000 1.7695 0.1375 1.0000 1.2641 5.0000 - 10.0677 7.6886 4.0000 27.4217 100.0000 8.1308 7.0000 2.0000 - 1.0972 29.9200 -2.3700 2.5862 2.7645 2.6432 0.9745 0.0000 - -6.4340 2.6491 1.0183 4.0000 2.8793 1.4000 0.1000 10.0000 - B 1.3484 3.0000 10.8110 1.8276 0.0500 0.9088 1.0000 3.0000 - 12.4662 2.6721 3.0000 7.2404 80.0000 6.8775 6.7020 0.0000 - -1.3000 0.0000 -2.3700 4.0943 6.8208 1.0943 0.0000 0.0000 - -3.6082 1.8000 1.0564 3.0000 2.8413 1.4000 0.1000 12.0000 - X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 - 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 - -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 - -11.0000 2.7466 1.0338 6.2998 2.8793 1.0000 0.1000 10.0000 - 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr - 1 1 165.7021 0.0000 0.0000 -0.8238 0.0000 1.0000 6.0000 0.3597 - 6.5603 1.0000 0.0000 1.0000 -0.0113 5.6991 0.0000 0.0000 - 2 2 83.4125 192.4592 40.0000 -1.1375 -0.1210 1.0000 22.4755 0.9926 - 0.7782 -0.5000 7.0000 1.0000 -0.1796 6.6205 1.0000 0.0000 - 2 3 144.4207 110.3672 54.8984 0.7380 -0.1832 1.0000 17.1494 0.5521 - 1.1003 -0.4323 6.4197 1.0000 -0.2384 4.7532 1.0000 0.0000 - 3 3 104.5870 85.8215 151.8152 -0.9395 -0.2820 1.0000 12.0357 1.0000 - 0.3279 -0.4426 8.2367 1.0000 -0.1884 5.6414 1.0000 0.0000 - 1 2 207.7908 0.0000 0.0000 -0.8770 0.0000 1.0000 6.0000 0.4021 - 1.1523 1.0000 0.0000 0.0000 -0.0570 5.3078 0.0000 0.0000 - 1 3 231.8918 0.0000 0.0000 -0.7398 0.0000 1.0000 6.0000 0.4224 - 9.1469 1.0000 0.0000 1.0000 -0.0491 5.7202 0.0000 0.0000 - 1 4 177.4103 0.0000 0.0000 -0.4601 -0.3000 1.0000 25.0000 0.4971 - 9.2806 0.0000 0.0000 1.0000 -0.0722 5.1245 1.0000 0.0000 - 3 4 143.9715 94.2037 0.0000 0.2868 -0.2500 1.0000 25.0000 0.1083 - 0.5585 -0.2935 10.2737 1.0000 -0.1650 6.5248 1.0000 0.0000 - 4 4 109.1015 0.0000 0.0000 1.0000 -0.2500 1.0000 25.0000 0.1000 - 0.8313 -0.2000 15.0000 1.0000 -0.0691 5.0065 1.0000 0.0000 - 2 4 235.2369 114.6973 0.0000 -0.9000 -0.2500 1.0000 25.0000 0.5534 - 0.5237 -0.2746 13.4037 1.0000 -0.0898 6.0651 1.0000 0.0000 - 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 1 2 0.0422 1.8000 10.3041 0.8950 -1.0000 -1.0000 - 1 3 0.0367 1.6470 10.5106 0.9496 -1.0000 -1.0000 - 2 3 0.1102 1.9459 10.1207 1.2076 1.0927 1.0039 - 1 4 0.0526 1.5010 11.2019 1.1648 -1.0000 -1.0000 - 3 4 0.0564 1.7000 10.7561 1.4037 1.2073 -1.0000 - 2 4 0.0960 2.1711 10.3073 1.3579 1.2435 -1.0000 -40 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo) - 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 - 2 2 2 90.0000 16.3789 2.2172 -10.0000 0.4537 0.0000 1.3765 - 2 2 3 81.8855 14.7823 5.2059 0.0000 0.4537 0.0000 1.0783 - 3 2 3 74.9511 45.0000 1.7305 0.0000 0.4537 0.0000 1.0783 - 1 2 2 70.9309 45.0568 7.5000 0.0000 2.0000 0.0000 1.0500 - 1 2 3 77.8084 44.9886 1.4470 0.0000 0.2904 0.0000 1.0500 - 1 2 1 79.2872 14.5680 2.0061 0.0000 0.5136 0.0000 1.3652 - 2 3 2 80.6417 45.0000 1.1167 -30.2047 1.7772 0.0000 1.0500 - 2 3 3 76.8384 45.0000 1.1304 -0.9193 1.7772 0.0000 1.0500 - 3 3 3 73.9146 20.6158 3.9104 0.0000 1.7772 0.0000 1.0500 - 1 3 2 84.8524 44.1822 1.7374 0.0000 0.0780 0.0000 1.0369 - 1 3 3 72.7618 24.2550 2.3034 0.0000 0.1000 0.0000 1.0400 - 1 3 1 85.5836 27.9831 4.0538 0.0000 0.7544 0.0000 1.2487 - 2 1 2 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 - 2 1 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 - 3 1 3 0.0000 5.0000 2.0000 0.0000 0.0000 0.0000 1.0400 - 1 1 2 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 - 1 1 3 0.0000 10.0019 1.0000 0.0000 0.0000 0.0000 1.0400 - 1 3 4 55.0000 14.9131 0.5290 0.0000 0.1000 0.0000 1.0400 - 1 4 1 62.5987 14.6089 2.3811 0.0000 3.0000 0.0000 3.0000 - 1 4 3 55.0000 2.5000 0.1000 0.0000 0.1000 0.0000 2.2627 - 1 4 4 55.0000 32.2012 4.7029 0.0000 3.0000 0.0000 1.0400 - 3 4 3 72.3075 38.0571 4.2562 0.0000 1.1083 0.0000 1.3861 - 4 3 4 50.0000 30.8700 0.8444 0.0000 3.0000 0.0000 1.0576 - 3 1 4 0.0000 9.6980 1.0000 0.0000 1.0000 0.0000 1.0400 - 1 1 4 0.0000 5.0019 1.0000 0.0000 0.0000 0.0000 1.5000 - 1 2 4 72.5977 9.2973 0.7810 0.0000 2.0787 0.0000 3.0000 - 1 4 2 65.0000 23.9782 6.0000 0.0000 3.0000 0.0000 1.6585 - 2 4 2 50.0000 25.3190 6.0000 0.0000 3.0000 35.0000 3.0000 - 4 2 4 60.2683 34.0172 6.0000 0.0000 3.0000 0.0000 1.0400 - 2 1 4 0.0000 2.5000 0.1000 0.0000 1.6740 0.0000 2.8604 - 2 4 3 67.1161 39.5652 6.0000 0.0000 3.0000 0.0000 1.6555 - 2 2 4 90.0000 50.0000 1.5928 0.0000 1.4924 0.0000 1.0400 - 2 3 4 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500 - 3 2 4 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500 - 4 1 4 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.0400 - 3 4 4 50.0000 40.0000 6.0000 0.0000 3.0000 0.0000 1.0400 - 3 3 4 70.0000 40.0000 4.0000 0.0000 1.0000 0.0000 1.2500 - 4 4 4 70.0000 35.0000 3.0000 0.0000 1.5000 0.0000 1.0100 - 2 4 4 70.0000 20.0000 4.0000 0.0000 1.0000 0.0000 1.2500 - 10 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 0 1 1 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0 1 2 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 - 0 2 2 0 0.0002 150.0000 0.3000 -5.0000 0.0000 0.0000 0.0000 - 0 1 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000 - 0 2 3 0 1.3934 72.0073 -0.2804 -9.0000 -2.0000 0.0000 0.0000 - 0 3 3 0 -2.0000 24.4048 -0.1617 -3.3327 -2.0000 0.0000 0.0000 - 0 3 4 0 -2.0000 19.3351 0.3228 -5.4735 0.0000 0.0000 0.0000 - 0 4 4 0 0.2500 50.0000 0.3000 -7.5000 0.0000 0.0000 0.0000 - 0 2 4 0 -1.9522 50.0000 -0.5000 -2.5000 0.0000 0.0000 0.0000 - 4 2 2 4 2.0000 75.0000 0.3000 -5.0000 0.0000 0.0000 0.0000 - 4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 2 1 2 2.0347 -2.5000 3.0000 15.0000 - 2 1 3 2.0000 -2.5000 3.0000 15.0000 - 3 1 2 2.0000 -2.5000 3.0000 15.0000 - 3 1 3 2.0000 -2.5002 3.0000 15.0000 diff --git a/examples/reax/AB/in.AB b/examples/reax/AB/in.AB deleted file mode 100644 index 5f19b30b6c..0000000000 --- a/examples/reax/AB/in.AB +++ /dev/null @@ -1,23 +0,0 @@ -# REAX potential for Nitroamines system -# ..... - -units real - -atom_style charge -read_data data.AB - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AB H B N - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -#dump 1 all atom 30 dump.reax.ab - -run 3000 diff --git a/examples/reax/AB/lmp_control b/examples/reax/AB/lmp_control deleted file mode 100644 index c5d98968a5..0000000000 --- a/examples/reax/AB/lmp_control +++ /dev/null @@ -1,17 +0,0 @@ -simulation_name AB_example ! output files will carry this name + their specific ext - -tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation -energy_update_freq 1 - -nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A -hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions -bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs -thb_cutoff 0.001 ! cutoff value for three body interactions - -write_freq 1 ! write trajectory after so many steps -traj_title AB ! (no white spaces) -atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file -atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file -atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/AB/log.reaxc.ab.18Feb11.linux.1 b/examples/reax/AB/log.reaxc.ab.18Feb11.linux.1 deleted file mode 100644 index ebb5926b25..0000000000 --- a/examples/reax/AB/log.reaxc.ab.18Feb11.linux.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for Nitroamines system -# ..... - -units real - -atom_style charge -read_data data.AB - orthogonal box = (0 0 0) to (25 25 25) - 1 by 1 by 1 processor grid - 104 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AB 1 4 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.ab - -run 3000 -Memory usage per processor = 3.16337 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -8505.1809 0 -8505.1809 -670.77434 - 3000 506.01502 -8413.974 0 -8258.6156 622.75341 -Loop time of 37.4245 on 1 procs for 3000 steps with 104 atoms - -Pair time (%) = 34.2758 (91.5863) -Neigh time (%) = 0.118505 (0.316651) -Comm time (%) = 0.0524154 (0.140056) -Outpt time (%) = 0.0176296 (0.0471071) -Other time (%) = 2.96023 (7.90985) - -Nlocal: 104 ave 104 max 104 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 698 ave 698 max 698 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2868 ave 2868 max 2868 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2868 -Ave neighs/atom = 27.5769 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/AB/log.reaxc.ab.18Feb11.linux.4 b/examples/reax/AB/log.reaxc.ab.18Feb11.linux.4 deleted file mode 100644 index d99be23fa1..0000000000 --- a/examples/reax/AB/log.reaxc.ab.18Feb11.linux.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for Nitroamines system -# ..... - -units real - -atom_style charge -read_data data.AB - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 processor grid - 104 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AB 1 4 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.ab - -run 3000 -Memory usage per processor = 3.13024 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -8505.1809 0 -8505.1809 -670.77434 - 3000 554.67987 -8433.2315 0 -8262.9318 274.36558 -Loop time of 46.2095 on 4 procs for 3000 steps with 104 atoms - -Pair time (%) = 27.0956 (58.6364) -Neigh time (%) = 0.034441 (0.0745323) -Comm time (%) = 1.26853 (2.74517) -Outpt time (%) = 0.0193296 (0.0418304) -Other time (%) = 17.7916 (38.502) - -Nlocal: 26 ave 34 max 14 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 418 ave 449 max 369 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 857.75 ave 1158 max 469 min -Histogram: 1 0 0 0 1 0 0 0 1 1 - -Total # of neighbors = 3431 -Ave neighs/atom = 32.9904 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/AB/param.qeq b/examples/reax/AB/param.qeq deleted file mode 100644 index 187c4b64aa..0000000000 --- a/examples/reax/AB/param.qeq +++ /dev/null @@ -1,3 +0,0 @@ -1 6.5362 14.0654 0.7492 -2 6.8775 13.4040 0.9088 -3 8.1308 14.0000 1.0000 diff --git a/examples/reax/AuO/README b/examples/reax/AuO/README deleted file mode 100644 index dba60b73f7..0000000000 --- a/examples/reax/AuO/README +++ /dev/null @@ -1,18 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -Au/O - - The follow information is reproduced from - "Keith, J. A.; Fantauzzi, D.; Jacob, T.; - van Duin, A. C. T. Phys Rev B 2010, 81, 235404" - - - The force field optimization involved parameterization - of the fcc, bcc, ideal-hcp, sc, diamond, and a15 bulk phases of Au. - For these phases the ReaxFF force field gives good - agreement for the binding energy, volume of minimum - energy, and curvature of the binding well around the - minimum compared to the QM calculations used - for parameterization. diff --git a/examples/reax/AuO/data.AuO b/examples/reax/AuO/data.AuO deleted file mode 100644 index 0a8127df0d..0000000000 --- a/examples/reax/AuO/data.AuO +++ /dev/null @@ -1,976 +0,0 @@ -# AuO example - -960 atoms -2 atom types - -0 26.15618 xlo xhi -0 21.54252 ylo yhi -0 24.00246 zlo zhi - -Masses - -1 15.9994 -2 196.9665 - -Atoms - - 1 2 0.0 0.77942 3.90147 0.45327 - 2 2 0.0 0.77942 3.90147 4.45368 - 3 2 0.0 0.77942 3.90147 8.45409 - 4 2 0.0 0.77942 3.90147 12.45450 - 5 2 0.0 0.77942 3.90147 16.45491 - 6 2 0.0 0.77942 3.90147 20.45532 - 7 2 0.0 0.77942 14.67273 0.45327 - 8 2 0.0 0.77942 14.67273 4.45368 - 9 2 0.0 0.77942 14.67273 8.45409 - 10 2 0.0 0.77942 14.67273 12.45450 - 11 2 0.0 0.77942 14.67273 16.45491 - 12 2 0.0 0.77942 14.67273 20.45532 - 13 2 0.0 13.85751 3.90147 0.45327 - 14 2 0.0 13.85751 3.90147 4.45368 - 15 2 0.0 13.85751 3.90147 8.45409 - 16 2 0.0 13.85751 3.90147 12.45450 - 17 2 0.0 13.85751 3.90147 16.45491 - 18 2 0.0 13.85751 3.90147 20.45532 - 19 2 0.0 13.85751 14.67273 0.45327 - 20 2 0.0 13.85751 14.67273 4.45368 - 21 2 0.0 13.85751 14.67273 8.45409 - 22 2 0.0 13.85751 14.67273 12.45450 - 23 2 0.0 13.85751 14.67273 16.45491 - 24 2 0.0 13.85751 14.67273 20.45532 - 25 2 0.0 5.87820 1.58345 0.45499 - 26 2 0.0 5.87820 1.58345 4.45540 - 27 2 0.0 5.87820 1.58345 8.45581 - 28 2 0.0 5.87820 1.58345 12.45622 - 29 2 0.0 5.87820 1.58345 16.45663 - 30 2 0.0 5.87820 1.58345 20.45704 - 31 2 0.0 5.87820 12.35471 0.45499 - 32 2 0.0 5.87820 12.35471 4.45540 - 33 2 0.0 5.87820 12.35471 8.45581 - 34 2 0.0 5.87820 12.35471 12.45622 - 35 2 0.0 5.87820 12.35471 16.45663 - 36 2 0.0 5.87820 12.35471 20.45704 - 37 2 0.0 18.95629 1.58345 0.45499 - 38 2 0.0 18.95629 1.58345 4.45540 - 39 2 0.0 18.95629 1.58345 8.45581 - 40 2 0.0 18.95629 1.58345 12.45622 - 41 2 0.0 18.95629 1.58345 16.45663 - 42 2 0.0 18.95629 1.58345 20.45704 - 43 2 0.0 18.95629 12.35471 0.45499 - 44 2 0.0 18.95629 12.35471 4.45540 - 45 2 0.0 18.95629 12.35471 8.45581 - 46 2 0.0 18.95629 12.35471 12.45622 - 47 2 0.0 18.95629 12.35471 16.45663 - 48 2 0.0 18.95629 12.35471 20.45704 - 49 2 0.0 7.31156 9.28890 0.45901 - 50 2 0.0 7.31156 9.28890 4.45942 - 51 2 0.0 7.31156 9.28890 8.45983 - 52 2 0.0 7.31156 9.28890 12.46024 - 53 2 0.0 7.31156 9.28890 16.46065 - 54 2 0.0 7.31156 9.28890 20.46106 - 55 2 0.0 7.31156 20.06016 0.45901 - 56 2 0.0 7.31156 20.06016 4.45942 - 57 2 0.0 7.31156 20.06016 8.45983 - 58 2 0.0 7.31156 20.06016 12.46024 - 59 2 0.0 7.31156 20.06016 16.46065 - 60 2 0.0 7.31156 20.06016 20.46106 - 61 2 0.0 20.38965 9.28890 0.45901 - 62 2 0.0 20.38965 9.28890 4.45942 - 63 2 0.0 20.38965 9.28890 8.45983 - 64 2 0.0 20.38965 9.28890 12.46024 - 65 2 0.0 20.38965 9.28890 16.46065 - 66 2 0.0 20.38965 9.28890 20.46106 - 67 2 0.0 20.38965 20.06016 0.45901 - 68 2 0.0 20.38965 20.06016 4.45942 - 69 2 0.0 20.38965 20.06016 8.45983 - 70 2 0.0 20.38965 20.06016 12.46024 - 71 2 0.0 20.38965 20.06016 16.46065 - 72 2 0.0 20.38965 20.06016 20.46106 - 73 2 0.0 12.41979 6.96450 0.45374 - 74 2 0.0 12.41979 6.96450 4.45415 - 75 2 0.0 12.41979 6.96450 8.45456 - 76 2 0.0 12.41979 6.96450 12.45497 - 77 2 0.0 12.41979 6.96450 16.45538 - 78 2 0.0 12.41979 6.96450 20.45579 - 79 2 0.0 12.41979 17.73576 0.45374 - 80 2 0.0 12.41979 17.73576 4.45415 - 81 2 0.0 12.41979 17.73576 8.45456 - 82 2 0.0 12.41979 17.73576 12.45497 - 83 2 0.0 12.41979 17.73576 16.45538 - 84 2 0.0 12.41979 17.73576 20.45579 - 85 2 0.0 25.49788 6.96450 0.45374 - 86 2 0.0 25.49788 6.96450 4.45415 - 87 2 0.0 25.49788 6.96450 8.45456 - 88 2 0.0 25.49788 6.96450 12.45497 - 89 2 0.0 25.49788 6.96450 16.45538 - 90 2 0.0 25.49788 6.96450 20.45579 - 91 2 0.0 25.49788 17.73576 0.45374 - 92 2 0.0 25.49788 17.73576 4.45415 - 93 2 0.0 25.49788 17.73576 8.45456 - 94 2 0.0 25.49788 17.73576 12.45497 - 95 2 0.0 25.49788 17.73576 16.45538 - 96 2 0.0 25.49788 17.73576 20.45579 - 97 2 0.0 2.60605 6.59314 1.46285 - 98 2 0.0 2.60605 6.59314 5.46326 - 99 2 0.0 2.60605 6.59314 9.46367 - 100 2 0.0 2.60605 6.59314 13.46408 - 101 2 0.0 2.60605 6.59314 17.46449 - 102 2 0.0 2.60605 6.59314 21.46490 - 103 2 0.0 2.60605 17.36440 1.46285 - 104 2 0.0 2.60605 17.36440 5.46326 - 105 2 0.0 2.60605 17.36440 9.46367 - 106 2 0.0 2.60605 17.36440 13.46408 - 107 2 0.0 2.60605 17.36440 17.46449 - 108 2 0.0 2.60605 17.36440 21.46490 - 109 2 0.0 15.68414 6.59314 1.46285 - 110 2 0.0 15.68414 6.59314 5.46326 - 111 2 0.0 15.68414 6.59314 9.46367 - 112 2 0.0 15.68414 6.59314 13.46408 - 113 2 0.0 15.68414 6.59314 17.46449 - 114 2 0.0 15.68414 6.59314 21.46490 - 115 2 0.0 15.68414 17.36440 1.46285 - 116 2 0.0 15.68414 17.36440 5.46326 - 117 2 0.0 15.68414 17.36440 9.46367 - 118 2 0.0 15.68414 17.36440 13.46408 - 119 2 0.0 15.68414 17.36440 17.46449 - 120 2 0.0 15.68414 17.36440 21.46490 - 121 2 0.0 4.04063 9.65127 1.45129 - 122 2 0.0 4.04063 9.65127 5.45170 - 123 2 0.0 4.04063 9.65127 9.45211 - 124 2 0.0 4.04063 9.65127 13.45252 - 125 2 0.0 4.04063 9.65127 17.45293 - 126 2 0.0 4.04063 9.65127 21.45334 - 127 2 0.0 4.04063 20.42253 1.45129 - 128 2 0.0 4.04063 20.42253 5.45170 - 129 2 0.0 4.04063 20.42253 9.45211 - 130 2 0.0 4.04063 20.42253 13.45252 - 131 2 0.0 4.04063 20.42253 17.45293 - 132 2 0.0 4.04063 20.42253 21.45334 - 133 2 0.0 17.11872 9.65127 1.45129 - 134 2 0.0 17.11872 9.65127 5.45170 - 135 2 0.0 17.11872 9.65127 9.45211 - 136 2 0.0 17.11872 9.65127 13.45252 - 137 2 0.0 17.11872 9.65127 17.45293 - 138 2 0.0 17.11872 9.65127 21.45334 - 139 2 0.0 17.11872 20.42253 1.45129 - 140 2 0.0 17.11872 20.42253 5.45170 - 141 2 0.0 17.11872 20.42253 9.45211 - 142 2 0.0 17.11872 20.42253 13.45252 - 143 2 0.0 17.11872 20.42253 17.45293 - 144 2 0.0 17.11872 20.42253 21.45334 - 145 2 0.0 9.15245 1.21648 1.46125 - 146 2 0.0 9.15245 1.21648 5.46166 - 147 2 0.0 9.15245 1.21648 9.46207 - 148 2 0.0 9.15245 1.21648 13.46248 - 149 2 0.0 9.15245 1.21648 17.46289 - 150 2 0.0 9.15245 1.21648 21.46330 - 151 2 0.0 9.15245 11.98774 1.46125 - 152 2 0.0 9.15245 11.98774 5.46166 - 153 2 0.0 9.15245 11.98774 9.46207 - 154 2 0.0 9.15245 11.98774 13.46248 - 155 2 0.0 9.15245 11.98774 17.46289 - 156 2 0.0 9.15245 11.98774 21.46330 - 157 2 0.0 22.23054 1.21648 1.46125 - 158 2 0.0 22.23054 1.21648 5.46166 - 159 2 0.0 22.23054 1.21648 9.46207 - 160 2 0.0 22.23054 1.21648 13.46248 - 161 2 0.0 22.23054 1.21648 17.46289 - 162 2 0.0 22.23054 1.21648 21.46330 - 163 2 0.0 22.23054 11.98774 1.46125 - 164 2 0.0 22.23054 11.98774 5.46166 - 165 2 0.0 22.23054 11.98774 9.46207 - 166 2 0.0 22.23054 11.98774 13.46248 - 167 2 0.0 22.23054 11.98774 17.46289 - 168 2 0.0 22.23054 11.98774 21.46330 - 169 2 0.0 10.59067 4.27600 1.45909 - 170 2 0.0 10.59067 4.27600 5.45950 - 171 2 0.0 10.59067 4.27600 9.45991 - 172 2 0.0 10.59067 4.27600 13.46032 - 173 2 0.0 10.59067 4.27600 17.46073 - 174 2 0.0 10.59067 4.27600 21.46114 - 175 2 0.0 10.59067 15.04726 1.45909 - 176 2 0.0 10.59067 15.04726 5.45950 - 177 2 0.0 10.59067 15.04726 9.45991 - 178 2 0.0 10.59067 15.04726 13.46032 - 179 2 0.0 10.59067 15.04726 17.46073 - 180 2 0.0 10.59067 15.04726 21.46114 - 181 2 0.0 23.66876 4.27600 1.45909 - 182 2 0.0 23.66876 4.27600 5.45950 - 183 2 0.0 23.66876 4.27600 9.45991 - 184 2 0.0 23.66876 4.27600 13.46032 - 185 2 0.0 23.66876 4.27600 17.46073 - 186 2 0.0 23.66876 4.27600 21.46114 - 187 2 0.0 23.66876 15.04726 1.45909 - 188 2 0.0 23.66876 15.04726 5.45950 - 189 2 0.0 23.66876 15.04726 9.45991 - 190 2 0.0 23.66876 15.04726 13.46032 - 191 2 0.0 23.66876 15.04726 17.46073 - 192 2 0.0 23.66876 15.04726 21.46114 - 193 2 0.0 0.77139 9.29276 2.45924 - 194 2 0.0 0.77139 9.29276 6.45965 - 195 2 0.0 0.77139 9.29276 10.46006 - 196 2 0.0 0.77139 9.29276 14.46047 - 197 2 0.0 0.77139 9.29276 18.46088 - 198 2 0.0 0.77139 9.29276 22.46129 - 199 2 0.0 0.77139 20.06402 2.45924 - 200 2 0.0 0.77139 20.06402 6.45965 - 201 2 0.0 0.77139 20.06402 10.46006 - 202 2 0.0 0.77139 20.06402 14.46047 - 203 2 0.0 0.77139 20.06402 18.46088 - 204 2 0.0 0.77139 20.06402 22.46129 - 205 2 0.0 13.84948 9.29276 2.45924 - 206 2 0.0 13.84948 9.29276 6.45965 - 207 2 0.0 13.84948 9.29276 10.46006 - 208 2 0.0 13.84948 9.29276 14.46047 - 209 2 0.0 13.84948 9.29276 18.46088 - 210 2 0.0 13.84948 9.29276 22.46129 - 211 2 0.0 13.84948 20.06402 2.45924 - 212 2 0.0 13.84948 20.06402 6.45965 - 213 2 0.0 13.84948 20.06402 10.46006 - 214 2 0.0 13.84948 20.06402 14.46047 - 215 2 0.0 13.84948 20.06402 18.46088 - 216 2 0.0 13.84948 20.06402 22.46129 - 217 2 0.0 5.88406 6.96241 2.45124 - 218 2 0.0 5.88406 6.96241 6.45165 - 219 2 0.0 5.88406 6.96241 10.45206 - 220 2 0.0 5.88406 6.96241 14.45247 - 221 2 0.0 5.88406 6.96241 18.45288 - 222 2 0.0 5.88406 6.96241 22.45329 - 223 2 0.0 5.88406 17.73367 2.45124 - 224 2 0.0 5.88406 17.73367 6.45165 - 225 2 0.0 5.88406 17.73367 10.45206 - 226 2 0.0 5.88406 17.73367 14.45247 - 227 2 0.0 5.88406 17.73367 18.45288 - 228 2 0.0 5.88406 17.73367 22.45329 - 229 2 0.0 18.96215 6.96241 2.45124 - 230 2 0.0 18.96215 6.96241 6.45165 - 231 2 0.0 18.96215 6.96241 10.45206 - 232 2 0.0 18.96215 6.96241 14.45247 - 233 2 0.0 18.96215 6.96241 18.45288 - 234 2 0.0 18.96215 6.96241 22.45329 - 235 2 0.0 18.96215 17.73367 2.45124 - 236 2 0.0 18.96215 17.73367 6.45165 - 237 2 0.0 18.96215 17.73367 10.45206 - 238 2 0.0 18.96215 17.73367 14.45247 - 239 2 0.0 18.96215 17.73367 18.45288 - 240 2 0.0 18.96215 17.73367 22.45329 - 241 2 0.0 7.31681 3.89957 2.45495 - 242 2 0.0 7.31681 3.89957 6.45536 - 243 2 0.0 7.31681 3.89957 10.45577 - 244 2 0.0 7.31681 3.89957 14.45618 - 245 2 0.0 7.31681 3.89957 18.45659 - 246 2 0.0 7.31681 3.89957 22.45700 - 247 2 0.0 7.31681 14.67083 2.45495 - 248 2 0.0 7.31681 14.67083 6.45536 - 249 2 0.0 7.31681 14.67083 10.45577 - 250 2 0.0 7.31681 14.67083 14.45618 - 251 2 0.0 7.31681 14.67083 18.45659 - 252 2 0.0 7.31681 14.67083 22.45700 - 253 2 0.0 20.39490 3.89957 2.45495 - 254 2 0.0 20.39490 3.89957 6.45536 - 255 2 0.0 20.39490 3.89957 10.45577 - 256 2 0.0 20.39490 3.89957 14.45618 - 257 2 0.0 20.39490 3.89957 18.45659 - 258 2 0.0 20.39490 3.89957 22.45700 - 259 2 0.0 20.39490 14.67083 2.45495 - 260 2 0.0 20.39490 14.67083 6.45536 - 261 2 0.0 20.39490 14.67083 10.45577 - 262 2 0.0 20.39490 14.67083 14.45618 - 263 2 0.0 20.39490 14.67083 18.45659 - 264 2 0.0 20.39490 14.67083 22.45700 - 265 2 0.0 12.41545 1.58199 2.45788 - 266 2 0.0 12.41545 1.58199 6.45829 - 267 2 0.0 12.41545 1.58199 10.45870 - 268 2 0.0 12.41545 1.58199 14.45911 - 269 2 0.0 12.41545 1.58199 18.45952 - 270 2 0.0 12.41545 1.58199 22.45993 - 271 2 0.0 12.41545 12.35325 2.45788 - 272 2 0.0 12.41545 12.35325 6.45829 - 273 2 0.0 12.41545 12.35325 10.45870 - 274 2 0.0 12.41545 12.35325 14.45911 - 275 2 0.0 12.41545 12.35325 18.45952 - 276 2 0.0 12.41545 12.35325 22.45993 - 277 2 0.0 25.49354 1.58199 2.45788 - 278 2 0.0 25.49354 1.58199 6.45829 - 279 2 0.0 25.49354 1.58199 10.45870 - 280 2 0.0 25.49354 1.58199 14.45911 - 281 2 0.0 25.49354 1.58199 18.45952 - 282 2 0.0 25.49354 1.58199 22.45993 - 283 2 0.0 25.49354 12.35325 2.45788 - 284 2 0.0 25.49354 12.35325 6.45829 - 285 2 0.0 25.49354 12.35325 10.45870 - 286 2 0.0 25.49354 12.35325 14.45911 - 287 2 0.0 25.49354 12.35325 18.45952 - 288 2 0.0 25.49354 12.35325 22.45993 - 289 2 0.0 2.61333 1.21002 3.45056 - 290 2 0.0 2.61333 1.21002 7.45097 - 291 2 0.0 2.61333 1.21002 11.45138 - 292 2 0.0 2.61333 1.21002 15.45179 - 293 2 0.0 2.61333 1.21002 19.45220 - 294 2 0.0 2.61333 1.21002 23.45261 - 295 2 0.0 2.61333 11.98128 3.45056 - 296 2 0.0 2.61333 11.98128 7.45097 - 297 2 0.0 2.61333 11.98128 11.45138 - 298 2 0.0 2.61333 11.98128 15.45179 - 299 2 0.0 2.61333 11.98128 19.45220 - 300 2 0.0 2.61333 11.98128 23.45261 - 301 2 0.0 15.69142 1.21002 3.45056 - 302 2 0.0 15.69142 1.21002 7.45097 - 303 2 0.0 15.69142 1.21002 11.45138 - 304 2 0.0 15.69142 1.21002 15.45179 - 305 2 0.0 15.69142 1.21002 19.45220 - 306 2 0.0 15.69142 1.21002 23.45261 - 307 2 0.0 15.69142 11.98128 3.45056 - 308 2 0.0 15.69142 11.98128 7.45097 - 309 2 0.0 15.69142 11.98128 11.45138 - 310 2 0.0 15.69142 11.98128 15.45179 - 311 2 0.0 15.69142 11.98128 19.45220 - 312 2 0.0 15.69142 11.98128 23.45261 - 313 2 0.0 4.05043 4.27475 3.45652 - 314 2 0.0 4.05043 4.27475 7.45693 - 315 2 0.0 4.05043 4.27475 11.45734 - 316 2 0.0 4.05043 4.27475 15.45775 - 317 2 0.0 4.05043 4.27475 19.45816 - 318 2 0.0 4.05043 4.27475 23.45857 - 319 2 0.0 4.05043 15.04601 3.45652 - 320 2 0.0 4.05043 15.04601 7.45693 - 321 2 0.0 4.05043 15.04601 11.45734 - 322 2 0.0 4.05043 15.04601 15.45775 - 323 2 0.0 4.05043 15.04601 19.45816 - 324 2 0.0 4.05043 15.04601 23.45857 - 325 2 0.0 17.12852 4.27475 3.45652 - 326 2 0.0 17.12852 4.27475 7.45693 - 327 2 0.0 17.12852 4.27475 11.45734 - 328 2 0.0 17.12852 4.27475 15.45775 - 329 2 0.0 17.12852 4.27475 19.45816 - 330 2 0.0 17.12852 4.27475 23.45857 - 331 2 0.0 17.12852 15.04601 3.45652 - 332 2 0.0 17.12852 15.04601 7.45693 - 333 2 0.0 17.12852 15.04601 11.45734 - 334 2 0.0 17.12852 15.04601 15.45775 - 335 2 0.0 17.12852 15.04601 19.45816 - 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660 1 0.0 9.88992 13.50264 22.20244 - 661 1 0.0 22.96801 2.73138 2.20039 - 662 1 0.0 22.96801 2.73138 6.20080 - 663 1 0.0 22.96801 2.73138 10.20121 - 664 1 0.0 22.96801 2.73138 14.20162 - 665 1 0.0 22.96801 2.73138 18.20203 - 666 1 0.0 22.96801 2.73138 22.20244 - 667 1 0.0 22.96801 13.50264 2.20039 - 668 1 0.0 22.96801 13.50264 6.20080 - 669 1 0.0 22.96801 13.50264 10.20121 - 670 1 0.0 22.96801 13.50264 14.20162 - 671 1 0.0 22.96801 13.50264 18.20203 - 672 1 0.0 22.96801 13.50264 22.20244 - 673 1 0.0 2.40454 10.40844 2.26094 - 674 1 0.0 2.40454 10.40844 6.26135 - 675 1 0.0 2.40454 10.40844 10.26176 - 676 1 0.0 2.40454 10.40844 14.26217 - 677 1 0.0 2.40454 10.40844 18.26258 - 678 1 0.0 2.40454 10.40844 22.26299 - 679 1 0.0 2.40454 21.17970 2.26094 - 680 1 0.0 2.40454 21.17970 6.26135 - 681 1 0.0 2.40454 21.17970 10.26176 - 682 1 0.0 2.40454 21.17970 14.26217 - 683 1 0.0 2.40454 21.17970 18.26258 - 684 1 0.0 2.40454 21.17970 22.26299 - 685 1 0.0 15.48263 10.40844 2.26094 - 686 1 0.0 15.48263 10.40844 6.26135 - 687 1 0.0 15.48263 10.40844 10.26176 - 688 1 0.0 15.48263 10.40844 14.26217 - 689 1 0.0 15.48263 10.40844 18.26258 - 690 1 0.0 15.48263 10.40844 22.26299 - 691 1 0.0 15.48263 21.17970 2.26094 - 692 1 0.0 15.48263 21.17970 6.26135 - 693 1 0.0 15.48263 21.17970 10.26176 - 694 1 0.0 15.48263 21.17970 14.26217 - 695 1 0.0 15.48263 21.17970 18.26258 - 696 1 0.0 15.48263 21.17970 22.26299 - 697 1 0.0 4.25179 5.84358 2.27094 - 698 1 0.0 4.25179 5.84358 6.27135 - 699 1 0.0 4.25179 5.84358 10.27176 - 700 1 0.0 4.25179 5.84358 14.27217 - 701 1 0.0 4.25179 5.84358 18.27258 - 702 1 0.0 4.25179 5.84358 22.27299 - 703 1 0.0 4.25179 16.61484 2.27094 - 704 1 0.0 4.25179 16.61484 6.27135 - 705 1 0.0 4.25179 16.61484 10.27176 - 706 1 0.0 4.25179 16.61484 14.27217 - 707 1 0.0 4.25179 16.61484 18.27258 - 708 1 0.0 4.25179 16.61484 22.27299 - 709 1 0.0 17.32988 5.84358 2.27094 - 710 1 0.0 17.32988 5.84358 6.27135 - 711 1 0.0 17.32988 5.84358 10.27176 - 712 1 0.0 17.32988 5.84358 14.27217 - 713 1 0.0 17.32988 5.84358 18.27258 - 714 1 0.0 17.32988 5.84358 22.27299 - 715 1 0.0 17.32988 16.61484 2.27094 - 716 1 0.0 17.32988 16.61484 6.27135 - 717 1 0.0 17.32988 16.61484 10.27176 - 718 1 0.0 17.32988 16.61484 14.27217 - 719 1 0.0 17.32988 16.61484 18.27258 - 720 1 0.0 17.32988 16.61484 22.27299 - 721 1 0.0 8.94042 5.02200 2.26904 - 722 1 0.0 8.94042 5.02200 6.26945 - 723 1 0.0 8.94042 5.02200 10.26986 - 724 1 0.0 8.94042 5.02200 14.27027 - 725 1 0.0 8.94042 5.02200 18.27068 - 726 1 0.0 8.94042 5.02200 22.27109 - 727 1 0.0 8.94042 15.79326 2.26904 - 728 1 0.0 8.94042 15.79326 6.26945 - 729 1 0.0 8.94042 15.79326 10.26986 - 730 1 0.0 8.94042 15.79326 14.27027 - 731 1 0.0 8.94042 15.79326 18.27068 - 732 1 0.0 8.94042 15.79326 22.27109 - 733 1 0.0 22.01851 5.02200 2.26904 - 734 1 0.0 22.01851 5.02200 6.26945 - 735 1 0.0 22.01851 5.02200 10.26986 - 736 1 0.0 22.01851 5.02200 14.27027 - 737 1 0.0 22.01851 5.02200 18.27068 - 738 1 0.0 22.01851 5.02200 22.27109 - 739 1 0.0 22.01851 15.79326 2.26904 - 740 1 0.0 22.01851 15.79326 6.26945 - 741 1 0.0 22.01851 15.79326 10.26986 - 742 1 0.0 22.01851 15.79326 14.27027 - 743 1 0.0 22.01851 15.79326 18.27068 - 744 1 0.0 22.01851 15.79326 22.27109 - 745 1 0.0 10.79544 0.45724 2.27723 - 746 1 0.0 10.79544 0.45724 6.27764 - 747 1 0.0 10.79544 0.45724 10.27805 - 748 1 0.0 10.79544 0.45724 14.27846 - 749 1 0.0 10.79544 0.45724 18.27887 - 750 1 0.0 10.79544 0.45724 22.27928 - 751 1 0.0 10.79544 11.22850 2.27723 - 752 1 0.0 10.79544 11.22850 6.27764 - 753 1 0.0 10.79544 11.22850 10.27805 - 754 1 0.0 10.79544 11.22850 14.27846 - 755 1 0.0 10.79544 11.22850 18.27887 - 756 1 0.0 10.79544 11.22850 22.27928 - 757 1 0.0 23.87353 0.45724 2.27723 - 758 1 0.0 23.87353 0.45724 6.27764 - 759 1 0.0 23.87353 0.45724 10.27805 - 760 1 0.0 23.87353 0.45724 14.27846 - 761 1 0.0 23.87353 0.45724 18.27887 - 762 1 0.0 23.87353 0.45724 22.27928 - 763 1 0.0 23.87353 11.22850 2.27723 - 764 1 0.0 23.87353 11.22850 6.27764 - 765 1 0.0 23.87353 11.22850 10.27805 - 766 1 0.0 23.87353 11.22850 14.27846 - 767 1 0.0 23.87353 11.22850 18.27887 - 768 1 0.0 23.87353 11.22850 22.27928 - 769 1 0.0 0.06644 5.43459 1.19801 - 770 1 0.0 0.06644 5.43459 5.19842 - 771 1 0.0 0.06644 5.43459 9.19883 - 772 1 0.0 0.06644 5.43459 13.19924 - 773 1 0.0 0.06644 5.43459 17.19965 - 774 1 0.0 0.06644 5.43459 21.20006 - 775 1 0.0 0.06644 16.20585 1.19801 - 776 1 0.0 0.06644 16.20585 5.19842 - 777 1 0.0 0.06644 16.20585 9.19883 - 778 1 0.0 0.06644 16.20585 13.19924 - 779 1 0.0 0.06644 16.20585 17.19965 - 780 1 0.0 0.06644 16.20585 21.20006 - 781 1 0.0 13.14453 5.43459 1.19801 - 782 1 0.0 13.14453 5.43459 5.19842 - 783 1 0.0 13.14453 5.43459 9.19883 - 784 1 0.0 13.14453 5.43459 13.19924 - 785 1 0.0 13.14453 5.43459 17.19965 - 786 1 0.0 13.14453 5.43459 21.20006 - 787 1 0.0 13.14453 16.20585 1.19801 - 788 1 0.0 13.14453 16.20585 5.19842 - 789 1 0.0 13.14453 16.20585 9.19883 - 790 1 0.0 13.14453 16.20585 13.19924 - 791 1 0.0 13.14453 16.20585 17.19965 - 792 1 0.0 13.14453 16.20585 21.20006 - 793 1 0.0 6.60188 0.05264 1.20046 - 794 1 0.0 6.60188 0.05264 5.20087 - 795 1 0.0 6.60188 0.05264 9.20128 - 796 1 0.0 6.60188 0.05264 13.20169 - 797 1 0.0 6.60188 0.05264 17.20210 - 798 1 0.0 6.60188 0.05264 21.20251 - 799 1 0.0 6.60188 10.82390 1.20046 - 800 1 0.0 6.60188 10.82390 5.20087 - 801 1 0.0 6.60188 10.82390 9.20128 - 802 1 0.0 6.60188 10.82390 13.20169 - 803 1 0.0 6.60188 10.82390 17.20210 - 804 1 0.0 6.60188 10.82390 21.20251 - 805 1 0.0 19.67997 0.05264 1.20046 - 806 1 0.0 19.67997 0.05264 5.20087 - 807 1 0.0 19.67997 0.05264 9.20128 - 808 1 0.0 19.67997 0.05264 13.20169 - 809 1 0.0 19.67997 0.05264 17.20210 - 810 1 0.0 19.67997 0.05264 21.20251 - 811 1 0.0 19.67997 10.82390 1.20046 - 812 1 0.0 19.67997 10.82390 5.20087 - 813 1 0.0 19.67997 10.82390 9.20128 - 814 1 0.0 19.67997 10.82390 13.20169 - 815 1 0.0 19.67997 10.82390 17.20210 - 816 1 0.0 19.67997 10.82390 21.20251 - 817 1 0.0 0.98472 7.71628 1.27026 - 818 1 0.0 0.98472 7.71628 5.27067 - 819 1 0.0 0.98472 7.71628 9.27108 - 820 1 0.0 0.98472 7.71628 13.27149 - 821 1 0.0 0.98472 7.71628 17.27190 - 822 1 0.0 0.98472 7.71628 21.27231 - 823 1 0.0 0.98472 18.48754 1.27026 - 824 1 0.0 0.98472 18.48754 5.27067 - 825 1 0.0 0.98472 18.48754 9.27108 - 826 1 0.0 0.98472 18.48754 13.27149 - 827 1 0.0 0.98472 18.48754 17.27190 - 828 1 0.0 0.98472 18.48754 21.27231 - 829 1 0.0 14.06281 7.71628 1.27026 - 830 1 0.0 14.06281 7.71628 5.27067 - 831 1 0.0 14.06281 7.71628 9.27108 - 832 1 0.0 14.06281 7.71628 13.27149 - 833 1 0.0 14.06281 7.71628 17.27190 - 834 1 0.0 14.06281 7.71628 21.27231 - 835 1 0.0 14.06281 18.48754 1.27026 - 836 1 0.0 14.06281 18.48754 5.27067 - 837 1 0.0 14.06281 18.48754 9.27108 - 838 1 0.0 14.06281 18.48754 13.27149 - 839 1 0.0 14.06281 18.48754 17.27190 - 840 1 0.0 14.06281 18.48754 21.27231 - 841 1 0.0 5.66650 8.53894 1.27109 - 842 1 0.0 5.66650 8.53894 5.27150 - 843 1 0.0 5.66650 8.53894 9.27191 - 844 1 0.0 5.66650 8.53894 13.27232 - 845 1 0.0 5.66650 8.53894 17.27273 - 846 1 0.0 5.66650 8.53894 21.27314 - 847 1 0.0 5.66650 19.31020 1.27109 - 848 1 0.0 5.66650 19.31020 5.27150 - 849 1 0.0 5.66650 19.31020 9.27191 - 850 1 0.0 5.66650 19.31020 13.27232 - 851 1 0.0 5.66650 19.31020 17.27273 - 852 1 0.0 5.66650 19.31020 21.27314 - 853 1 0.0 18.74459 8.53894 1.27109 - 854 1 0.0 18.74459 8.53894 5.27150 - 855 1 0.0 18.74459 8.53894 9.27191 - 856 1 0.0 18.74459 8.53894 13.27232 - 857 1 0.0 18.74459 8.53894 17.27273 - 858 1 0.0 18.74459 8.53894 21.27314 - 859 1 0.0 18.74459 19.31020 1.27109 - 860 1 0.0 18.74459 19.31020 5.27150 - 861 1 0.0 18.74459 19.31020 9.27191 - 862 1 0.0 18.74459 19.31020 13.27232 - 863 1 0.0 18.74459 19.31020 17.27273 - 864 1 0.0 18.74459 19.31020 21.27314 - 865 1 0.0 7.52237 2.33510 1.26902 - 866 1 0.0 7.52237 2.33510 5.26943 - 867 1 0.0 7.52237 2.33510 9.26984 - 868 1 0.0 7.52237 2.33510 13.27025 - 869 1 0.0 7.52237 2.33510 17.27066 - 870 1 0.0 7.52237 2.33510 21.27107 - 871 1 0.0 7.52237 13.10636 1.26902 - 872 1 0.0 7.52237 13.10636 5.26943 - 873 1 0.0 7.52237 13.10636 9.26984 - 874 1 0.0 7.52237 13.10636 13.27025 - 875 1 0.0 7.52237 13.10636 17.27066 - 876 1 0.0 7.52237 13.10636 21.27107 - 877 1 0.0 20.60046 2.33510 1.26902 - 878 1 0.0 20.60046 2.33510 5.26943 - 879 1 0.0 20.60046 2.33510 9.26984 - 880 1 0.0 20.60046 2.33510 13.27025 - 881 1 0.0 20.60046 2.33510 17.27066 - 882 1 0.0 20.60046 2.33510 21.27107 - 883 1 0.0 20.60046 13.10636 1.26902 - 884 1 0.0 20.60046 13.10636 5.26943 - 885 1 0.0 20.60046 13.10636 9.26984 - 886 1 0.0 20.60046 13.10636 13.27025 - 887 1 0.0 20.60046 13.10636 17.27066 - 888 1 0.0 20.60046 13.10636 21.27107 - 889 1 0.0 12.21004 3.15098 1.26262 - 890 1 0.0 12.21004 3.15098 5.26303 - 891 1 0.0 12.21004 3.15098 9.26344 - 892 1 0.0 12.21004 3.15098 13.26385 - 893 1 0.0 12.21004 3.15098 17.26426 - 894 1 0.0 12.21004 3.15098 21.26467 - 895 1 0.0 12.21004 13.92224 1.26262 - 896 1 0.0 12.21004 13.92224 5.26303 - 897 1 0.0 12.21004 13.92224 9.26344 - 898 1 0.0 12.21004 13.92224 13.26385 - 899 1 0.0 12.21004 13.92224 17.26426 - 900 1 0.0 12.21004 13.92224 21.26467 - 901 1 0.0 25.28813 3.15098 1.26262 - 902 1 0.0 25.28813 3.15098 5.26303 - 903 1 0.0 25.28813 3.15098 9.26344 - 904 1 0.0 25.28813 3.15098 13.26385 - 905 1 0.0 25.28813 3.15098 17.26426 - 906 1 0.0 25.28813 3.15098 21.26467 - 907 1 0.0 25.28813 13.92224 1.26262 - 908 1 0.0 25.28813 13.92224 5.26303 - 909 1 0.0 25.28813 13.92224 9.26344 - 910 1 0.0 25.28813 13.92224 13.26385 - 911 1 0.0 25.28813 13.92224 17.26426 - 912 1 0.0 25.28813 13.92224 21.26467 - 913 1 0.0 3.36604 2.72942 0.20120 - 914 1 0.0 3.36604 2.72942 4.20161 - 915 1 0.0 3.36604 2.72942 8.20202 - 916 1 0.0 3.36604 2.72942 12.20243 - 917 1 0.0 3.36604 2.72942 16.20284 - 918 1 0.0 3.36604 2.72942 20.20325 - 919 1 0.0 3.36604 13.50068 0.20120 - 920 1 0.0 3.36604 13.50068 4.20161 - 921 1 0.0 3.36604 13.50068 8.20202 - 922 1 0.0 3.36604 13.50068 12.20243 - 923 1 0.0 3.36604 13.50068 16.20284 - 924 1 0.0 3.36604 13.50068 20.20325 - 925 1 0.0 16.44413 2.72942 0.20120 - 926 1 0.0 16.44413 2.72942 4.20161 - 927 1 0.0 16.44413 2.72942 8.20202 - 928 1 0.0 16.44413 2.72942 12.20243 - 929 1 0.0 16.44413 2.72942 16.20284 - 930 1 0.0 16.44413 2.72942 20.20325 - 931 1 0.0 16.44413 13.50068 0.20120 - 932 1 0.0 16.44413 13.50068 4.20161 - 933 1 0.0 16.44413 13.50068 8.20202 - 934 1 0.0 16.44413 13.50068 12.20243 - 935 1 0.0 16.44413 13.50068 16.20284 - 936 1 0.0 16.44413 13.50068 20.20325 - 937 1 0.0 9.85430 8.13633 0.20338 - 938 1 0.0 9.85430 8.13633 4.20379 - 939 1 0.0 9.85430 8.13633 8.20420 - 940 1 0.0 9.85430 8.13633 12.20461 - 941 1 0.0 9.85430 8.13633 16.20502 - 942 1 0.0 9.85430 8.13633 20.20543 - 943 1 0.0 9.85430 18.90759 0.20338 - 944 1 0.0 9.85430 18.90759 4.20379 - 945 1 0.0 9.85430 18.90759 8.20420 - 946 1 0.0 9.85430 18.90759 12.20461 - 947 1 0.0 9.85430 18.90759 16.20502 - 948 1 0.0 9.85430 18.90759 20.20543 - 949 1 0.0 22.93239 8.13633 0.20338 - 950 1 0.0 22.93239 8.13633 4.20379 - 951 1 0.0 22.93239 8.13633 8.20420 - 952 1 0.0 22.93239 8.13633 12.20461 - 953 1 0.0 22.93239 8.13633 16.20502 - 954 1 0.0 22.93239 8.13633 20.20543 - 955 1 0.0 22.93239 18.90759 0.20338 - 956 1 0.0 22.93239 18.90759 4.20379 - 957 1 0.0 22.93239 18.90759 8.20420 - 958 1 0.0 22.93239 18.90759 12.20461 - 959 1 0.0 22.93239 18.90759 16.20502 - 960 1 0.0 22.93239 18.90759 20.20543 diff --git a/examples/reax/AuO/ffield.reax.AuO b/examples/reax/AuO/ffield.reax.AuO deleted file mode 100644 index e258b733b6..0000000000 --- a/examples/reax/AuO/ffield.reax.AuO +++ /dev/null @@ -1,105 +0,0 @@ -Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437 - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.5469 !Overcoordination parameter - 26.5405 !Valency angle conjugation parameter - 1.7224 !Triple bond stabilisation parameter - 6.8702 !Triple bond stabilisation parameter - 60.4850 !C2-correction - 1.0588 !Undercoordination parameter - 4.6000 !Triple bond stabilisation parameter - 12.1176 !Undercoordination parameter - 13.3056 !Undercoordination parameter - -60.5044 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 6.0891 !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) - 2.1365 !Valency angle conjugation parameter - 0.6991 !Overcoordination parameter - 50.0000 !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) - 2.6962 !Valency angle conjugation parameter - 3 ! 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 - H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 - 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 - -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 - -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 - O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 - 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 - 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 - -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - Au 2.0074 1.0000 196.9665 2.1413 0.3730 0.9623 -1.0000 1.0000 - 12.1061 2.1635 1.0000 0.0000 0.0000 6.0000 5.6481 0.0000 - -1.0000 0.0000 92.5070 6.2293 5.2294 0.1542 0.8563 0.0000 - -24.8303 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000 - 6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr - 1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 - 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 - 2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 - 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 - 1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 - 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 - 1 3 100.1691 0.0000 0.0000 -0.2641 0.0000 1.0000 6.0000 0.1273 - 8.0163 1.0000 0.0000 1.0000 -0.1717 9.3297 0.0000 0.0000 - 2 3 120.1812 0.0000 0.0000 -0.0090 -0.2000 1.0000 16.0000 0.1884 - 0.0577 -0.2000 15.0000 1.0000 -0.1541 6.1034 1.0000 0.0000 - 3 3 142.6814 0.0000 0.0000 -0.0100 -0.2000 0.0000 16.0000 0.3663 - 0.2903 -0.2000 15.0000 1.0000 -0.1517 5.2066 0.0000 0.0000 - 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 - 1 3 0.1644 1.3669 12.0930 1.7000 -1.0000 -1.0000 - 2 3 0.1645 1.8867 9.8430 1.6576 -1.0000 -1.0000 - 17 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo) - 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 - 2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 - 1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 - 1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 - 2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 - 1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 - 1 1 3 0.0000 1.0000 1.0000 0.0000 1.0001 0.0000 1.2500 - 1 3 1 90.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 3 1 3 0.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 1 3 3 80.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 1 2 3 70.0000 10.0000 1.0000 0.0000 1.0500 0.0000 1.2500 - 2 1 3 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2500 - 1 3 2 30.0000 10.0000 2.0000 0.0000 1.0000 0.0000 1.2500 - 2 2 3 80.3915 36.3302 1.5083 0.0000 1.0000 0.0000 1.5506 - 2 3 2 14.1302 7.6175 6.2730 0.0000 0.5000 0.0000 1.0917 - 3 2 3 0.1000 2.8512 8.0000 0.0000 0.5000 0.0000 1.0000 - 2 3 3 6.7044 15.5303 0.5696 0.0000 0.1000 0.0000 1.5220 - 9 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 1 2 2 1 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000 - 1 2 2 2 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000 - 2 2 2 2 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 - 0 1 1 0 0.0000 0.0000 0.0000 0.0000 -1.2327 0.0000 0.0000 - 0 1 2 0 0.0000 0.1000 0.0200 -2.5415 -1.2327 0.0000 0.0000 - 0 2 2 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000 - 1 2 3 3 0.0000 0.0100 0.0100 -5.0000 0.0000 0.0000 0.0000 - 1 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000 - 3 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000 - 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 2 1 2 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/AuO/in.AuO b/examples/reax/AuO/in.AuO deleted file mode 100644 index 90ae812f7d..0000000000 --- a/examples/reax/AuO/in.AuO +++ /dev/null @@ -1,23 +0,0 @@ -# REAX potential for AuO system -# ..... - -units real - -atom_style charge -read_data data.AuO - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AuO O Au - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -#dump 1 all atom 30 dump.reax.auo - -run 100 diff --git a/examples/reax/AuO/lmp_control b/examples/reax/AuO/lmp_control deleted file mode 100644 index d24ae0a055..0000000000 --- a/examples/reax/AuO/lmp_control +++ /dev/null @@ -1,17 +0,0 @@ -simulation_name AuO_example ! output files will carry this name + their specific ext - -tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation -energy_update_freq 1 - -nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A -hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions -bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs -thb_cutoff 0.001 ! cutoff value for three body interactions - -write_freq 1 ! write trajectory after so many steps -traj_title AuO ! (no white spaces) -atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file -atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file -atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.1 b/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.1 deleted file mode 100644 index ebc1f9f85d..0000000000 --- a/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for AuO system -# ..... - -units real - -atom_style charge -read_data data.AuO - orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025) - 1 by 1 by 1 processor grid - 960 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AuO 2 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.auo - -run 100 -Memory usage per processor = 9.86232 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -72201.565 0 -72201.565 -129.89248 - 100 68.887452 -72075.82 0 -71878.898 22598.806 -Loop time of 47.9321 on 1 procs for 100 steps with 960 atoms - -Pair time (%) = 41.9124 (87.4412) -Neigh time (%) = 0.252858 (0.527534) -Comm time (%) = 0.0153484 (0.0320212) -Outpt time (%) = 0.00529695 (0.0110509) -Other time (%) = 5.74621 (11.9882) - -Nlocal: 960 ave 960 max 960 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 6708 ave 6708 max 6708 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 369164 ave 369164 max 369164 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 369164 -Ave neighs/atom = 384.546 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.4 b/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.4 deleted file mode 100644 index b0dbf97451..0000000000 --- a/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for AuO system -# ..... - -units real - -atom_style charge -read_data data.AuO - orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025) - 2 by 1 by 2 processor grid - 960 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.AuO 2 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.auo - -run 100 -Memory usage per processor = 5.18368 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -72201.565 0 -72201.565 -129.90134 - 100 68.887528 -72075.82 0 -71878.899 22598.686 -Loop time of 42.8697 on 4 procs for 100 steps with 960 atoms - -Pair time (%) = 37.8474 (88.2849) -Neigh time (%) = 0.0749036 (0.174724) -Comm time (%) = 1.0132 (2.36345) -Outpt time (%) = 0.00368738 (0.00860138) -Other time (%) = 3.93044 (9.16835) - -Nlocal: 240 ave 240 max 240 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3981 ave 3981 max 3981 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 105988 ave 105988 max 105988 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 423952 -Ave neighs/atom = 441.617 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/reax/AuO/param.qeq b/examples/reax/AuO/param.qeq deleted file mode 100644 index 87dee369f6..0000000000 --- a/examples/reax/AuO/param.qeq +++ /dev/null @@ -1,2 +0,0 @@ -1 8.5000 16.6244 1.0898 -2 6.0000 11.2962 0.9623 diff --git a/examples/reax/CHO/README b/examples/reax/CHO/README deleted file mode 100644 index ee9816db30..0000000000 --- a/examples/reax/CHO/README +++ /dev/null @@ -1,25 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -Hydrocarbon oxidation C/H/O: - - The follow information is reproduced from: - - "Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. - J. Phys. Chem. A 2008, 112, 1040-1053." - - - To obtain the H/C/O compound data required to - extend the hydrocarbon-training set, DFT - calculations were performed on the following systems: - (a) dissociation energies for various bonds - containing carbon, oxygen, and hydrogen. The - ground state structure was obtained through - full geometry optimization. Dissociation curves - were calculated by constraining only the bond length of - interest and re-optimization of the remaining - internal coordinates. Optimization was also performed - for the various angles and torsions associated - with C/H/O interactions. - diff --git a/examples/reax/CHO/data.CHO b/examples/reax/CHO/data.CHO deleted file mode 100644 index 74e16ac92c..0000000000 --- a/examples/reax/CHO/data.CHO +++ /dev/null @@ -1,122 +0,0 @@ -# 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/reax/CHO/ffield.reax.cho b/examples/reax/CHO/ffield.reax.cho deleted file mode 100755 index 948773c921..0000000000 --- a/examples/reax/CHO/ffield.reax.cho +++ /dev/null @@ -1,123 +0,0 @@ -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/reax/CHO/in.CHO b/examples/reax/CHO/in.CHO deleted file mode 100644 index 668be5eee0..0000000000 --- a/examples/reax/CHO/in.CHO +++ /dev/null @@ -1,23 +0,0 @@ -# REAX potential for CHO system -# ..... - -units real - -atom_style charge -read_data data.CHO - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.cho H C O - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -#dump 1 all atom 30 dump.reax.cho - -run 3000 diff --git a/examples/reax/CHO/lmp_control b/examples/reax/CHO/lmp_control deleted file mode 100644 index 6db169bf70..0000000000 --- a/examples/reax/CHO/lmp_control +++ /dev/null @@ -1,17 +0,0 @@ -simulation_name CHO_example ! output files will carry this name + their specific ext - -tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation -energy_update_freq 1 - -nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A -hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions -bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs -thb_cutoff 0.001 ! cutoff value for three body interactions - -write_freq 1 ! write trajectory after so many steps -traj_title CHO ! (no white spaces) -atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file -atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file -atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/CHO/log.reaxc.cho.18Feb11.linux.1 b/examples/reax/CHO/log.reaxc.cho.18Feb11.linux.1 deleted file mode 100644 index b4b88bad99..0000000000 --- a/examples/reax/CHO/log.reaxc.cho.18Feb11.linux.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for CHO system -# ..... - -units real - -atom_style charge -read_data data.CHO - orthogonal box = (0 0 0) to (25 25 25) - 1 by 1 by 1 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.CHO 2 1 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.cho - -run 3000 -Memory usage per processor = 3.1747 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -10226.557 0 -10226.557 -106.0975 - 3000 547.35519 -10170.009 0 -10000.327 72.598622 -Loop time of 33.0127 on 1 procs for 3000 steps with 105 atoms - -Pair time (%) = 29.6315 (89.7579) -Neigh time (%) = 0.106584 (0.322859) -Comm time (%) = 0.0486262 (0.147295) -Outpt time (%) = 0.0179088 (0.0542483) -Other time (%) = 3.20809 (9.71774) - -Nlocal: 105 ave 105 max 105 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 643 ave 643 max 643 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 4237 ave 4237 max 4237 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4237 -Ave neighs/atom = 40.3524 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/CHO/log.reaxc.cho.18Feb11.linux.4 b/examples/reax/CHO/log.reaxc.cho.18Feb11.linux.4 deleted file mode 100644 index 4e7a3d3a67..0000000000 --- a/examples/reax/CHO/log.reaxc.cho.18Feb11.linux.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for CHO system -# ..... - -units real - -atom_style charge -read_data data.CHO - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.cho 2 1 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.cho - -run 3000 -Memory usage per processor = 3.12825 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -10226.557 0 -10226.557 -106.09743 - 3000 547.67802 -10170.116 0 -10000.334 62.805642 -Loop time of 38.7423 on 4 procs for 3000 steps with 105 atoms - -Pair time (%) = 22.397 (57.8101) -Neigh time (%) = 0.0308624 (0.0796607) -Comm time (%) = 1.92916 (4.97947) -Outpt time (%) = 0.0171081 (0.0441586) -Other time (%) = 14.3682 (37.0867) - -Nlocal: 26.25 ave 45 max 6 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 380.75 ave 495 max 261 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 1269.5 ave 2197 max 179 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 5078 -Ave neighs/atom = 48.3619 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/CHO/param.qeq b/examples/reax/CHO/param.qeq deleted file mode 100644 index c863880d0f..0000000000 --- a/examples/reax/CHO/param.qeq +++ /dev/null @@ -1,3 +0,0 @@ -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/reax/FC/README b/examples/reax/FC/README deleted file mode 100644 index d10b58dd8f..0000000000 --- a/examples/reax/FC/README +++ /dev/null @@ -1,13 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -F/C/H - The follow information is reproduced from: - - "C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters Phys. Rev. B 87, 104114 (2013)." - - - The ReaxFF force field parameters have been fit - to a large quantum mechanics (QM) training set containing - monolayer of fluorographene at various temperature. diff --git a/examples/reax/FC/data.FC b/examples/reax/FC/data.FC deleted file mode 100644 index 56bdf2fda3..0000000000 --- a/examples/reax/FC/data.FC +++ /dev/null @@ -1,17296 +0,0 @@ -flourographene-graphane data file - -17280 atoms - -2 atom types - - -82.62 82.62 xlo xhi - -79.5011 79.5011 ylo yhi - -50 50 zlo zhi -Masses - - 1 12.000 - 2 18.99 - -Atoms - -1 1 0 -81.854998 -78.838621 0 -2 2 0 -81.854998 -78.838621 1.37 -3 1 0 -78.794999 -78.838621 0 -4 2 0 -78.794999 -78.838621 -1.37 -5 1 0 -77.264999 -78.838621 0 -6 2 0 -77.264999 -78.838621 1.37 -7 1 0 -74.204999 -78.838621 0 -8 2 0 -74.204999 -78.838621 -1.37 -9 1 0 -72.674999 -78.838621 0 -10 2 0 -72.674999 -78.838621 1.37 -11 1 0 -69.614999 -78.838621 0 -12 2 0 -69.614999 -78.838621 -1.37 -13 1 0 -68.084999 -78.838621 0 -14 2 0 -68.084999 -78.838621 1.37 -15 1 0 -65.024999 -78.838621 0 -16 2 0 -65.024999 -78.838621 -1.37 -17 1 0 -63.494999 -78.838621 0 -18 2 0 -63.494999 -78.838621 1.37 -19 1 0 -60.434999 -78.838621 0 -20 2 0 -60.434999 -78.838621 -1.37 -21 1 0 -58.904999 -78.838621 0 -22 2 0 -58.904999 -78.838621 1.37 -23 1 0 -55.844999 -78.838621 0 -24 2 0 -55.844999 -78.838621 -1.37 -25 1 0 -54.314999 -78.838621 0 -26 2 0 -54.314999 -78.838621 1.37 -27 1 0 -51.254999 -78.838621 0 -28 2 0 -51.254999 -78.838621 -1.37 -29 1 0 -49.724999 -78.838621 0 -30 2 0 -49.724999 -78.838621 1.37 -31 1 0 -46.664999 -78.838621 0 -32 2 0 -46.664999 -78.838621 -1.37 -33 1 0 -45.134999 -78.838621 0 -34 2 0 -45.134999 -78.838621 1.37 -35 1 0 -42.074999 -78.838621 0 -36 2 0 -42.074999 -78.838621 -1.37 -37 1 0 -40.544999 -78.838621 0 -38 2 0 -40.544999 -78.838621 1.37 -39 1 0 -37.484999 -78.838621 0 -40 2 0 -37.484999 -78.838621 -1.37 -41 1 0 -35.954999 -78.838621 0 -42 2 0 -35.954999 -78.838621 1.37 -43 1 0 -32.894999 -78.838621 0 -44 2 0 -32.894999 -78.838621 -1.37 -45 1 0 -31.364999 -78.838621 0 -46 2 0 -31.364999 -78.838621 1.37 -47 1 0 -28.304999 -78.838621 0 -48 2 0 -28.304999 -78.838621 -1.37 -49 1 0 -26.774999 -78.838621 0 -50 2 0 -26.774999 -78.838621 1.37 -51 1 0 -23.715 -78.838621 0 -52 2 0 -23.715 -78.838621 -1.37 -53 1 0 -22.185 -78.838621 0 -54 2 0 -22.185 -78.838621 1.37 -55 1 0 -19.125 -78.838621 0 -56 2 0 -19.125 -78.838621 -1.37 -57 1 0 -17.595 -78.838621 0 -58 2 0 -17.595 -78.838621 1.37 -59 1 0 -14.535 -78.838621 0 -60 2 0 -14.535 -78.838621 -1.37 -61 1 0 -13.005 -78.838621 0 -62 2 0 -13.005 -78.838621 1.37 -63 1 0 -9.945 -78.838621 0 -64 2 0 -9.945 -78.838621 -1.37 -65 1 0 -8.415 -78.838621 0 -66 2 0 -8.415 -78.838621 1.37 -67 1 0 -5.355 -78.838621 0 -68 2 0 -5.355 -78.838621 -1.37 -69 1 0 -3.825 -78.838621 0 -70 2 0 -3.825 -78.838621 1.37 -71 1 0 -0.765 -78.838621 0 -72 2 0 -0.765 -78.838621 -1.37 -73 1 0 0.765 -78.838621 0 -74 2 0 0.765 -78.838621 1.37 -75 1 0 3.825 -78.838621 0 -76 2 0 3.825 -78.838621 -1.37 -77 1 0 5.355 -78.838621 0 -78 2 0 5.355 -78.838621 1.37 -79 1 0 8.415 -78.838621 0 -80 2 0 8.415 -78.838621 -1.37 -81 1 0 9.945 -78.838621 0 -82 2 0 9.945 -78.838621 1.37 -83 1 0 13.005 -78.838621 0 -84 2 0 13.005 -78.838621 -1.37 -85 1 0 14.535 -78.838621 0 -86 2 0 14.535 -78.838621 1.37 -87 1 0 17.595 -78.838621 0 -88 2 0 17.595 -78.838621 -1.37 -89 1 0 19.125 -78.838621 0 -90 2 0 19.125 -78.838621 1.37 -91 1 0 22.185 -78.838621 0 -92 2 0 22.185 -78.838621 -1.37 -93 1 0 23.715 -78.838621 0 -94 2 0 23.715 -78.838621 1.37 -95 1 0 26.774999 -78.838621 0 -96 2 0 26.774999 -78.838621 -1.37 -97 1 0 28.304999 -78.838621 0 -98 2 0 28.304999 -78.838621 1.37 -99 1 0 31.364999 -78.838621 0 -100 2 0 31.364999 -78.838621 -1.37 -101 1 0 32.894999 -78.838621 0 -102 2 0 32.894999 -78.838621 1.37 -103 1 0 35.954999 -78.838621 0 -104 2 0 35.954999 -78.838621 -1.37 -105 1 0 37.484999 -78.838621 0 -106 2 0 37.484999 -78.838621 1.37 -107 1 0 40.544999 -78.838621 0 -108 2 0 40.544999 -78.838621 -1.37 -109 1 0 42.074999 -78.838621 0 -110 2 0 42.074999 -78.838621 1.37 -111 1 0 45.134999 -78.838621 0 -112 2 0 45.134999 -78.838621 -1.37 -113 1 0 46.664999 -78.838621 0 -114 2 0 46.664999 -78.838621 1.37 -115 1 0 49.724999 -78.838621 0 -116 2 0 49.724999 -78.838621 -1.37 -117 1 0 51.254999 -78.838621 0 -118 2 0 51.254999 -78.838621 1.37 -119 1 0 54.314999 -78.838621 0 -120 2 0 54.314999 -78.838621 -1.37 -121 1 0 55.844999 -78.838621 0 -122 2 0 55.844999 -78.838621 1.37 -123 1 0 58.904999 -78.838621 0 -124 2 0 58.904999 -78.838621 -1.37 -125 1 0 60.434999 -78.838621 0 -126 2 0 60.434999 -78.838621 1.37 -127 1 0 63.494999 -78.838621 0 -128 2 0 63.494999 -78.838621 -1.37 -129 1 0 65.024999 -78.838621 0 -130 2 0 65.024999 -78.838621 1.37 -131 1 0 68.084999 -78.838621 0 -132 2 0 68.084999 -78.838621 -1.37 -133 1 0 69.614999 -78.838621 0 -134 2 0 69.614999 -78.838621 1.37 -135 1 0 72.674999 -78.838621 0 -136 2 0 72.674999 -78.838621 -1.37 -137 1 0 74.204999 -78.838621 0 -138 2 0 74.204999 -78.838621 1.37 -139 1 0 77.264999 -78.838621 0 -140 2 0 77.264999 -78.838621 -1.37 -141 1 0 78.794999 -78.838621 0 -142 2 0 78.794999 -78.838621 1.37 -143 1 0 81.854998 -78.838621 0 -144 2 0 81.854998 -78.838621 -1.37 -145 1 0 -81.089998 -77.513602 0 -146 2 0 -81.089998 -77.513602 -1.37 -147 1 0 -79.559999 -77.513602 0 -148 2 0 -79.559999 -77.513602 1.37 -149 1 0 -76.499999 -77.513602 0 -150 2 0 -76.499999 -77.513602 -1.37 -151 1 0 -74.969999 -77.513602 0 -152 2 0 -74.969999 -77.513602 1.37 -153 1 0 -71.909999 -77.513602 0 -154 2 0 -71.909999 -77.513602 -1.37 -155 1 0 -70.379999 -77.513602 0 -156 2 0 -70.379999 -77.513602 1.37 -157 1 0 -67.319999 -77.513602 0 -158 2 0 -67.319999 -77.513602 -1.37 -159 1 0 -65.789999 -77.513602 0 -160 2 0 -65.789999 -77.513602 1.37 -161 1 0 -62.729999 -77.513602 0 -162 2 0 -62.729999 -77.513602 -1.37 -163 1 0 -61.199999 -77.513602 0 -164 2 0 -61.199999 -77.513602 1.37 -165 1 0 -58.139999 -77.513602 0 -166 2 0 -58.139999 -77.513602 -1.37 -167 1 0 -56.609999 -77.513602 0 -168 2 0 -56.609999 -77.513602 1.37 -169 1 0 -53.549999 -77.513602 0 -170 2 0 -53.549999 -77.513602 -1.37 -171 1 0 -52.019999 -77.513602 0 -172 2 0 -52.019999 -77.513602 1.37 -173 1 0 -48.959999 -77.513602 0 -174 2 0 -48.959999 -77.513602 -1.37 -175 1 0 -47.429999 -77.513602 0 -176 2 0 -47.429999 -77.513602 1.37 -177 1 0 -44.369999 -77.513602 0 -178 2 0 -44.369999 -77.513602 -1.37 -179 1 0 -42.839999 -77.513602 0 -180 2 0 -42.839999 -77.513602 1.37 -181 1 0 -39.779999 -77.513602 0 -182 2 0 -39.779999 -77.513602 -1.37 -183 1 0 -38.249999 -77.513602 0 -184 2 0 -38.249999 -77.513602 1.37 -185 1 0 -35.189999 -77.513602 0 -186 2 0 -35.189999 -77.513602 -1.37 -187 1 0 -33.659999 -77.513602 0 -188 2 0 -33.659999 -77.513602 1.37 -189 1 0 -30.599999 -77.513602 0 -190 2 0 -30.599999 -77.513602 -1.37 -191 1 0 -29.069999 -77.513602 0 -192 2 0 -29.069999 -77.513602 1.37 -193 1 0 -26.01 -77.513602 0 -194 2 0 -26.01 -77.513602 -1.37 -195 1 0 -24.48 -77.513602 0 -196 2 0 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-1.37 -1 -31.365 77.5136 0 -2 -31.365 77.5136 1.37 -1 -28.305 77.5136 0 -2 -28.305 77.5136 -1.37 -1 -26.775 77.5136 0 -2 -26.775 77.5136 1.37 -1 -23.715 77.5136 0 -2 -23.715 77.5136 -1.37 -1 -22.185 77.5136 0 -2 -22.185 77.5136 1.37 -1 -19.125 77.5136 0 -2 -19.125 77.5136 -1.37 -1 -17.595 77.5136 0 -2 -17.595 77.5136 1.37 -1 -14.535 77.5136 0 -2 -14.535 77.5136 -1.37 -1 -13.005 77.5136 0 -2 -13.005 77.5136 1.37 -1 -9.945 77.5136 0 -2 -9.945 77.5136 -1.37 -1 -8.415 77.5136 0 -2 -8.415 77.5136 1.37 -1 -5.355 77.5136 0 -2 -5.355 77.5136 -1.37 -1 -3.825 77.5136 0 -2 -3.825 77.5136 1.37 -1 -0.765 77.5136 0 -2 -0.765 77.5136 -1.37 -1 0.765 77.5136 0 -2 0.765 77.5136 1.37 -1 3.825 77.5136 0 -2 3.825 77.5136 -1.37 -1 5.355 77.5136 0 -2 5.355 77.5136 1.37 -1 8.415 77.5136 0 -2 8.415 77.5136 -1.37 -1 9.945 77.5136 0 -2 9.945 77.5136 1.37 -1 13.005 77.5136 0 -2 13.005 77.5136 -1.37 -1 14.535 77.5136 0 -2 14.535 77.5136 1.37 -1 17.595 77.5136 0 -2 17.595 77.5136 -1.37 -1 19.125 77.5136 0 -2 19.125 77.5136 1.37 -1 22.185 77.5136 0 -2 22.185 77.5136 -1.37 -1 23.715 77.5136 0 -2 23.715 77.5136 1.37 -1 26.775 77.5136 0 -2 26.775 77.5136 -1.37 -1 28.305 77.5136 0 -2 28.305 77.5136 1.37 -1 31.365 77.5136 0 -2 31.365 77.5136 -1.37 -1 32.895 77.5136 0 -2 32.895 77.5136 1.37 -1 35.955 77.5136 0 -2 35.955 77.5136 -1.37 -1 37.485 77.5136 0 -2 37.485 77.5136 1.37 -1 40.545 77.5136 0 -2 40.545 77.5136 -1.37 -1 42.075 77.5136 0 -2 42.075 77.5136 1.37 -1 45.135 77.5136 0 -2 45.135 77.5136 -1.37 -1 46.665 77.5136 0 -2 46.665 77.5136 1.37 -1 49.725 77.5136 0 -2 49.725 77.5136 -1.37 -1 51.255 77.5136 0 -2 51.255 77.5136 1.37 -1 54.315 77.5136 0 -2 54.315 77.5136 -1.37 -1 55.845 77.5136 0 -2 55.845 77.5136 1.37 -1 58.905 77.5136 0 -2 58.905 77.5136 -1.37 -1 60.435 77.5136 0 -2 60.435 77.5136 1.37 -1 63.495 77.5136 0 -2 63.495 77.5136 -1.37 -1 65.025 77.5136 0 -2 65.025 77.5136 1.37 -1 68.085 77.5136 0 -2 68.085 77.5136 -1.37 -1 69.615 77.5136 0 -2 69.615 77.5136 1.37 -1 72.675 77.5136 0 -2 72.675 77.5136 -1.37 -1 74.205 77.5136 0 -2 74.205 77.5136 1.37 -1 77.265 77.5136 0 -2 77.265 77.5136 -1.37 -1 78.795 77.5136 0 -2 78.795 77.5136 1.37 -1 81.855 77.5136 0 -2 81.855 77.5136 -1.37 -1 -81.09 78.8386 0 -2 -81.09 78.8386 -1.37 -1 -79.56 78.8386 0 -2 -79.56 78.8386 1.37 -1 -76.5 78.8386 0 -2 -76.5 78.8386 -1.37 -1 -74.97 78.8386 0 -2 -74.97 78.8386 1.37 -1 -71.91 78.8386 0 -2 -71.91 78.8386 -1.37 -1 -70.38 78.8386 0 -2 -70.38 78.8386 1.37 -1 -67.32 78.8386 0 -2 -67.32 78.8386 -1.37 -1 -65.79 78.8386 0 -2 -65.79 78.8386 1.37 -1 -62.73 78.8386 0 -2 -62.73 78.8386 -1.37 -1 -61.2 78.8386 0 -2 -61.2 78.8386 1.37 -1 -58.14 78.8386 0 -2 -58.14 78.8386 -1.37 -1 -56.61 78.8386 0 -2 -56.61 78.8386 1.37 -1 -53.55 78.8386 0 -2 -53.55 78.8386 -1.37 -1 -52.02 78.8386 0 -2 -52.02 78.8386 1.37 -1 -48.96 78.8386 0 -2 -48.96 78.8386 -1.37 -1 -47.43 78.8386 0 -2 -47.43 78.8386 1.37 -1 -44.37 78.8386 0 -2 -44.37 78.8386 -1.37 -1 -42.84 78.8386 0 -2 -42.84 78.8386 1.37 -1 -39.78 78.8386 0 -2 -39.78 78.8386 -1.37 -1 -38.25 78.8386 0 -2 -38.25 78.8386 1.37 -1 -35.19 78.8386 0 -2 -35.19 78.8386 -1.37 -1 -33.66 78.8386 0 -2 -33.66 78.8386 1.37 -1 -30.6 78.8386 0 -2 -30.6 78.8386 -1.37 -1 -29.07 78.8386 0 -2 -29.07 78.8386 1.37 -1 -26.01 78.8386 0 -2 -26.01 78.8386 -1.37 -1 -24.48 78.8386 0 -2 -24.48 78.8386 1.37 -1 -21.42 78.8386 0 -2 -21.42 78.8386 -1.37 -1 -19.89 78.8386 0 -2 -19.89 78.8386 1.37 -1 -16.83 78.8386 0 -2 -16.83 78.8386 -1.37 -1 -15.3 78.8386 0 -2 -15.3 78.8386 1.37 -1 -12.24 78.8386 0 -2 -12.24 78.8386 -1.37 -1 -10.71 78.8386 0 -2 -10.71 78.8386 1.37 -1 -7.65 78.8386 0 -2 -7.65 78.8386 -1.37 -1 -6.12 78.8386 0 -2 -6.12 78.8386 1.37 -1 -3.06 78.8386 0 -2 -3.06 78.8386 -1.37 -1 -1.53 78.8386 0 -2 -1.53 78.8386 1.37 -1 1.53 78.8386 0 -2 1.53 78.8386 -1.37 -1 3.06 78.8386 0 -2 3.06 78.8386 1.37 -1 6.12 78.8386 0 -2 6.12 78.8386 -1.37 -1 7.65 78.8386 0 -2 7.65 78.8386 1.37 -1 10.71 78.8386 0 -2 10.71 78.8386 -1.37 -1 12.24 78.8386 0 -2 12.24 78.8386 1.37 -1 15.3 78.8386 0 -2 15.3 78.8386 -1.37 -1 16.83 78.8386 0 -2 16.83 78.8386 1.37 -1 19.89 78.8386 0 -2 19.89 78.8386 -1.37 -1 21.42 78.8386 0 -2 21.42 78.8386 1.37 -1 24.48 78.8386 0 -2 24.48 78.8386 -1.37 -1 26.01 78.8386 0 -2 26.01 78.8386 1.37 -1 29.07 78.8386 0 -2 29.07 78.8386 -1.37 -1 30.6 78.8386 0 -2 30.6 78.8386 1.37 -1 33.66 78.8386 0 -2 33.66 78.8386 -1.37 -1 35.19 78.8386 0 -2 35.19 78.8386 1.37 -1 38.25 78.8386 0 -2 38.25 78.8386 -1.37 -1 39.78 78.8386 0 -2 39.78 78.8386 1.37 -1 42.84 78.8386 0 -2 42.84 78.8386 -1.37 -1 44.37 78.8386 0 -2 44.37 78.8386 1.37 -1 47.43 78.8386 0 -2 47.43 78.8386 -1.37 -1 48.96 78.8386 0 -2 48.96 78.8386 1.37 -1 52.02 78.8386 0 -2 52.02 78.8386 -1.37 -1 53.55 78.8386 0 -2 53.55 78.8386 1.37 -1 56.61 78.8386 0 -2 56.61 78.8386 -1.37 -1 58.14 78.8386 0 -2 58.14 78.8386 1.37 -1 61.2 78.8386 0 -2 61.2 78.8386 -1.37 -1 62.73 78.8386 0 -2 62.73 78.8386 1.37 -1 65.79 78.8386 0 -2 65.79 78.8386 -1.37 -1 67.32 78.8386 0 -2 67.32 78.8386 1.37 -1 70.38 78.8386 0 -2 70.38 78.8386 -1.37 -1 71.91 78.8386 0 -2 71.91 78.8386 1.37 -1 74.97 78.8386 0 -2 74.97 78.8386 -1.37 -1 76.5 78.8386 0 -2 76.5 78.8386 1.37 -1 79.56 78.8386 0 -2 79.56 78.8386 -1.37 -1 81.09 78.8386 0 -2 81.09 78.8386 1.37 \ No newline at end of file diff --git a/examples/reax/FC/ffield.reax.FC b/examples/reax/FC/ffield.reax.FC deleted file mode 100644 index 1b2db51002..0000000000 --- a/examples/reax/FC/ffield.reax.FC +++ /dev/null @@ -1,361 +0,0 @@ -Reactive MD-force field: Ni/C (Mueller et al., 2009) - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.5469 !Overcoordination parameter - 26.5405 !Valency angle conjugation parameter - 1.7224 !Triple bond stabilisation parameter - 6.8702 !Triple bond stabilisation parameter - 60.4850 !C2-correction - 1.0588 !Undercoordination parameter - 4.6000 !Triple bond stabilisation parameter - 12.1176 !Undercoordination parameter - 13.3056 !Undercoordination parameter - -70.5044 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 6.0891 !Valency angle/lone pair parameter - 1.0563 !Valency angle - 2.0384 !Valency angle parameter - 6.1431 !Not used - 6.9290 !Double bond/angle parameter - 0.3842 !Double bond/angle parameter: overcoord - 2.9294 !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) - 2.1365 !Valency angle conjugation parameter - 0.6991 !Overcoordination parameter - 50.0000 !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) - 2.6962 !Valency angle conjugation parameter - 10 ! 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 1.3831 4.0000 12.0000 1.8814 0.1923 0.9000 1.1363 4.0000 - 9.7821 2.1317 4.0000 30.0000 79.5548 5.9666 7.0000 0.0000 - 1.2071 0.0000 186.1720 9.0068 34.9357 13.5366 0.8563 0.0000 - -2.8983 2.5675 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 - H 0.8873 1.0000 1.0080 1.5420 0.0598 0.6883 -0.1000 1.0000 - 8.1910 30.9706 1.0000 0.0000 121.1250 3.5768 10.5896 1.0000 - -0.1000 0.0000 54.0596 1.3986 2.1457 0.0003 1.0698 0.0000 - -15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 - O 1.2450 2.0000 15.9990 2.3878 0.1023 1.0903 1.0548 6.0000 - 10.5750 32.3923 4.0000 37.5000 116.0768 8.5000 7.5600 2.0000 - 0.9049 -1.0100 70.1357 2.7162 3.2532 0.0021 0.9745 0.0000 - -3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - N 1.2333 3.0000 14.0000 1.9324 0.1376 0.8596 1.1748 5.0000 - 10.0667 7.8431 4.0000 32.2482 100.0000 6.8418 6.3404 2.0000 - 1.0433 13.7673 139.9837 2.1961 3.0696 2.7683 0.9745 0.0000 - -4.3875 2.6192 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 5.6210 8.2545 2.0000 - 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000 - -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 - F 1.2100 1.0000 18.9984 1.8601 0.1200 0.3000 -0.1000 7.0000 - 11.5000 7.5000 4.0000 9.2533 0.2000 9.0000 15.0000 0.0000 - -1.0000 35.0000 33.1268 6.9821 4.1799 1.0561 0.0000 0.0000 - -7.3000 2.6656 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - Pt 1.9820 2.0000 195.0800 2.0423 0.3309 0.3738 -1.0000 2.0000 - 12.3677 6.0083 2.0000 0.0000 0.0000 5.6538 6.2512 0.0000 - -1.0000 0.0000 142.6300 26.2350 3.2757 0.1586 0.8563 0.0000 - -13.0000 1.7934 1.0338 5.0000 2.5791 0.0000 0.0000 0.0000 - Cl 1.8500 1.0000 35.4500 2.0155 0.2300 0.8218 -1.0000 7.0000 - 11.5000 8.1330 1.0000 0.0000 0.0000 8.5038 8.0852 0.0000 - -1.0000 0.0000 42.6300 6.2293 5.2294 0.1542 0.8563 0.0000 - -10.2080 2.9867 1.0338 1.0000 2.5791 0.0000 0.0000 0.0000 - Ni 1.8201 2.0000 58.6900 1.9449 0.1880 0.8218 0.1000 2.0000 - 12.1594 3.8387 2.0000 0.0000 0.0000 4.8038 7.3852 0.0000 - -1.0000 0.0000 95.6300 50.6786 0.6762 0.0981 0.8563 0.0000 - -3.7733 3.6035 1.0338 8.0000 2.5791 0.0000 0.0000 0.0000 - X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 - 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 - -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 - -11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000 - 39 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr - 1 1 143.3883 96.3926 76.4404 -0.7767 -0.4710 1.0000 34.9900 0.5108 - 0.4271 -0.1116 9.0638 1.0000 -0.0840 6.7452 1.0000 0.0000 - 1 2 181.9084 0.0000 0.0000 -0.4768 0.0000 1.0000 6.0000 0.7499 - 12.8085 1.0000 0.0000 1.0000 -0.0608 6.9928 0.0000 0.0000 - 2 2 168.2342 0.0000 0.0000 -0.2191 0.0000 1.0000 6.0000 1.0062 - 6.1152 1.0000 0.0000 1.0000 -0.0889 6.0000 0.0000 0.0000 - 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000 - 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000 - 3 3 200.0000 230.7321 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 - 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 - 1 4 134.1215 140.2179 79.9745 0.0163 -0.1428 1.0000 27.0617 0.2000 - 0.1387 -0.3681 7.1611 1.0000 -0.1000 5.0825 1.0000 0.0000 - 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000 - 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000 - 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828 - 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000 - 2 3 163.1043 0.0000 0.0000 -0.4155 0.0000 1.0000 6.0000 0.3607 - 1.9380 1.0000 0.0000 0.0000 -0.0778 4.3082 0.0000 0.0000 - 2 4 231.8173 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4402 - 8.8910 1.0000 0.0000 1.0000 -0.0327 6.5754 0.0000 0.0000 - 1 5 128.7959 56.4134 39.0716 0.0688 -0.4463 1.0000 31.1766 0.4530 - 0.1955 -0.3587 6.2148 1.0000 -0.0770 6.6386 1.0000 0.0000 - 2 5 136.1049 0.0000 0.0000 -0.4669 0.0000 1.0000 6.0000 0.3803 - 10.5730 1.0000 0.0000 1.0000 -0.1000 7.0000 1.0000 0.0000 - 3 5 165.3308 220.0000 40.0000 0.7131 -0.2406 1.0000 22.1005 0.2000 - 0.8027 -0.2748 8.3393 1.0000 -0.1043 5.6108 1.0000 0.0000 - 4 5 130.0000 180.0000 0.0000 0.5000 -0.2000 1.0000 40.0000 0.3000 - 0.4000 -0.2500 9.0000 1.0000 -0.1000 6.0000 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 - 1 6 237.8781 0.0000 0.0000 -0.7438 -0.5000 1.0000 35.0000 1.0460 - 3.6661 -0.2500 15.0000 1.0000 -0.0800 5.4719 1.0000 0.0000 - 2 6 0.0000 0.0000 0.0000 -0.4643 0.0000 1.0000 6.0000 0.6151 - 12.3710 1.0000 0.0000 1.0000 -0.1008 8.5980 0.0000 0.0000 - 3 6 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 - 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 - 4 6 0.0000 0.0000 0.0000 -0.4643 0.0000 1.0000 6.0000 0.6151 - 12.3710 1.0000 0.0000 1.0000 -0.0098 8.5980 0.0000 0.0000 - 5 6 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 - 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 - 6 6 250.0765 0.0000 0.0000 0.2298 -0.3500 1.0000 25.0000 0.8427 - 0.1167 -0.2500 15.0000 1.0000 -0.1506 7.3516 1.0000 0.0000 - 6 7 -0.0100 0.0000 0.0000 0.9248 -0.3500 1.0000 35.0000 0.1231 - 0.3064 -0.2500 25.0000 1.0000 -0.1903 8.4146 1.0000 0.0000 - 1 7 164.4424 0.0000 0.0000 -0.0754 -0.2000 1.0000 16.0000 0.4351 - 0.9325 -0.2000 15.0000 1.0000 -0.1809 7.3578 1.0000 0.0000 - 2 7 158.0215 0.0000 0.0000 -0.2597 0.0000 1.0000 6.0000 0.2532 - 36.8276 1.0000 0.0000 1.0000 -0.0837 10.5233 0.0000 0.0000 - 3 7 184.0448 0.0000 0.0000 -0.6623 -0.2000 1.0000 16.0000 0.0151 - 0.6439 -0.2000 15.0000 1.0000 -0.1422 5.0000 1.0000 0.0000 - 4 7 183.3242 0.0000 0.0000 0.5441 -0.2000 1.0000 16.0000 0.6888 - -0.0634 -0.2000 15.0000 1.0000 -0.1558 5.0000 1.0000 0.0000 - 5 7 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000 - 0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000 - 7 7 122.1369 0.0000 0.0000 -0.3578 -0.2000 0.0000 16.0000 0.2877 - 0.9897 -0.2000 15.0000 1.0000 -0.0853 5.4801 0.0000 0.0000 - 1 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 - 2 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 - 3 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 - 4 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 - 7 8 140.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000 - 8 8 125.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115 - 1.0000 -0.2000 15.0000 1.0000 -0.1062 7.0000 0.0000 0.0000 - 1 9 83.5810 9.0383 0.0000 0.2531 -0.2000 1.0000 16.0000 0.0529 - 1.4085 -0.1113 13.3900 1.0000 -0.1436 4.5683 1.0000 0.0000 - 2 9 114.7566 0.0000 0.0000 -0.8939 0.0000 1.0000 6.0000 0.1256 - 0.1054 1.0000 0.0000 1.0000 -0.1196 5.0815 0.0000 0.0000 - 3 9 118.6999 0.0000 0.0000 -0.1042 -0.2000 1.0000 16.0000 0.1724 - 0.8280 -0.2500 15.0000 1.0000 -0.1013 5.6326 1.0000 0.0000 - 9 9 91.2220 0.0000 0.0000 -0.2538 -0.2000 0.0000 16.0000 0.2688 - 1.4651 -0.2000 15.0000 1.0000 -0.1435 4.3908 0.0000 0.0000 - 7 9 68.1705 0.0000 0.0000 0.9869 -0.2000 0.0000 16.0000 0.0100 - 0.2118 -0.2000 15.0000 1.0000 -0.2148 4.0000 0.0000 0.0000 - 21 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 1 2 0.1188 1.4017 9.8545 1.1203 -1.0000 -1.0000 - 2 3 0.0299 1.3153 10.9102 0.9093 -1.0000 -1.0000 - 2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000 - 1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706 - 1 4 0.1447 1.8766 9.7990 1.3436 1.1885 1.1363 - 3 4 0.1048 2.0003 10.1220 1.3173 1.1096 1.0206 - 1 5 0.1408 1.8161 9.9393 1.7986 1.3021 1.4031 - 2 5 0.0895 1.6239 10.0104 1.4640 -1.0000 -1.0000 - 3 5 0.2250 1.7911 10.2423 1.4546 1.4011 -1.0000 - 4 5 0.1505 1.9000 10.5104 1.8000 1.4000 -1.0000 - 1 6 0.1071 1.6243 11.0402 1.3176 -1.0000 -1.0000 - 2 6 0.0431 1.7204 10.3632 0.5386 -1.0000 -1.0000 - 1 7 0.1204 1.6025 13.6892 1.8982 -1.0000 -1.0000 - 2 7 0.0920 1.6015 11.1362 1.7404 -1.0000 -1.0000 - 3 7 0.1042 2.0014 10.3651 1.5000 -1.0000 -1.0000 - 4 7 0.1000 2.0294 12.2593 1.5743 -1.0000 -1.0000 - 7 8 0.1847 2.1006 11.0261 1.7524 -1.0000 -1.0000 - 1 9 0.0800 1.7085 10.0895 1.5504 1.4005 -1.0000 - 2 9 0.0366 1.7306 11.1019 1.2270 -1.0000 -1.0000 - 3 9 0.0504 1.7959 11.7893 1.4423 -1.0000 -1.0000 - 7 9 0.1919 2.1352 12.2879 1.8319 -1.0000 -1.0000 -107 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 - 1 1 1 72.7917 38.5829 0.7209 0.0000 0.1409 17.4509 1.0670 - 1 1 2 72.1533 14.2108 6.2512 0.0000 0.0100 0.0000 1.1022 - 2 1 2 73.2608 24.9703 3.7807 0.0000 0.1335 0.0000 3.0461 - 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 - 1 2 1 0.0000 7.5000 5.0000 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 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463 - 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503 - 1 1 4 66.1305 12.4661 7.0000 0.0000 3.0000 50.0000 1.1880 - 3 1 4 73.9544 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880 - 4 1 4 64.1581 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880 - 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900 - 2 1 4 74.2929 31.0883 2.6184 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 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684 - 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000 - 1 3 4 82.4890 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783 - 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 - 3 3 4 84.3637 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783 - 4 3 4 89.7071 31.4554 0.9953 0.0000 1.6310 0.0000 1.1519 - 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924 - 2 3 3 75.6935 25.0000 2.0000 0.0000 1.0000 0.0000 1.1680 - 2 3 4 75.6201 18.7919 0.9833 0.0000 0.1218 0.0000 1.0500 - 2 3 2 77.3619 4.8342 7.1628 0.0000 2.9933 0.0000 1.5948 - 1 4 1 66.0330 22.0295 1.4442 0.0000 1.6777 0.0000 1.0500 - 1 4 3 103.3204 33.0381 0.5787 0.0000 1.6777 0.0000 1.0500 - 1 4 4 104.1335 8.6043 1.6495 0.0000 1.6777 0.0000 1.0500 - 3 4 3 74.1978 42.1786 1.7845 -18.0069 1.6777 0.0000 1.0500 - 3 4 4 74.8600 43.7354 1.1572 -0.9193 1.6777 0.0000 1.0500 - 4 4 4 75.0538 14.8267 5.2794 0.0000 1.6777 0.0000 1.0500 - 1 4 2 69.1106 25.5067 1.1003 0.0000 0.0222 0.0000 1.0369 - 2 4 3 81.3686 40.0712 2.2396 0.0000 0.0222 0.0000 1.0369 - 2 4 4 83.0104 43.4766 1.5328 0.0000 0.0222 0.0000 1.0500 - 2 4 2 70.8687 12.0168 5.0132 0.0000 0.0222 0.0000 1.1243 - 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 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 4.4124 2.5758 0.0000 0.0000 0.0000 2.9884 - 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 15.0000 2.2970 0.0000 0.0000 0.0000 1.3268 - 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 - 1 1 5 74.4180 33.4273 1.7018 0.1463 0.5000 0.0000 1.6178 - 1 5 1 79.7037 28.2036 1.7073 0.1463 0.5000 0.0000 1.6453 - 2 1 5 63.3289 29.4225 2.1326 0.0000 0.5000 0.0000 3.0000 - 1 5 2 85.9449 38.3109 1.2492 0.0000 0.5000 0.0000 1.1000 - 1 5 5 85.6645 40.0000 2.9274 0.1463 0.5000 0.0000 1.3830 - 2 5 2 83.8555 5.1317 0.4377 0.0000 0.5000 0.0000 3.0000 - 2 5 5 97.0064 32.1121 2.0242 0.0000 0.5000 0.0000 2.8568 - 3 5 3 81.0957 22.5308 7.4511 -2.3089 2.8609 0.0000 2.0914 - 1 5 3 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 - 1 3 5 58.9977 36.2016 1.7948 0.0000 0.4304 0.0000 3.0000 - 3 3 5 83.9753 31.0715 3.5590 0.0000 0.8161 0.0000 1.1776 - 2 3 5 90.0000 17.5000 3.5000 0.0000 1.9770 0.0000 3.0000 - 1 1 6 74.0446 35.8484 6.6125 0.0000 0.9453 0.0000 3.0000 - 6 1 6 77.8443 49.0744 5.9913 0.0000 0.7835 0.0000 2.3020 - 1 6 1 0.0000 19.9962 3.2299 0.0000 2.1012 0.0000 1.1537 - 1 6 6 0.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.0400 - 6 1 2 69.6421 10.0000 2.0000 0.0000 1.0000 0.0000 1.0400 - 3 1 6 70.0000 35.0000 2.0000 0.0000 1.0000 0.0000 1.2500 - 5 1 6 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 - 1 1 7 47.5496 27.7661 4.1587 0.0000 0.1071 0.0000 2.7036 - 7 1 7 32.1368 20.4375 5.6452 0.0000 0.1000 0.0000 1.0500 - 1 7 7 45.9456 1.0000 0.2000 0.0000 0.9740 0.0000 2.9993 - 1 7 1 37.5291 7.4679 1.6697 0.0000 1.0031 0.0000 2.2937 - 2 1 7 31.8742 14.6779 8.0000 0.0000 0.1000 0.0000 1.5559 - 1 7 2 80.6353 1.0000 0.2000 0.5000 1.2901 0.0000 1.1404 - 1 2 7 0.0000 1.0000 0.3609 0.0000 0.2947 0.0000 2.6479 - 2 7 2 115.2319 50.0000 1.6748 0.0000 0.6983 0.0000 1.1000 - 2 2 7 0.0000 34.3910 1.7927 0.0000 -0.3560 0.0000 1.7376 - 3 2 7 0.0000 48.3620 2.0000 0.0000 1.0000 0.0000 1.2500 - 7 2 7 0.0000 15.2364 3.1423 0.0000 0.8301 0.0000 2.2363 - 2 7 7 88.3592 6.6793 5.5369 0.0000 1.2680 0.0000 1.2982 - 7 3 7 96.8452 15.9175 8.8644 0.0000 0.4997 0.0000 1.5295 - 3 7 7 94.9741 41.1348 2.2450 0.0000 0.1218 0.0000 1.9235 - 3 3 7 88.7743 46.3505 1.2281 0.0000 0.6601 0.0000 1.7101 - 3 7 3 54.6586 42.2173 0.5000 0.0000 0.3706 0.0000 1.3157 - 1 7 3 89.0446 31.3538 3.2706 0.0000 2.2596 0.0000 1.1575 - 1 3 7 88.1962 49.8841 9.8946 0.0000 3.6749 0.0000 1.1000 - 3 1 7 105.7527 28.9984 9.4291 0.0000 -0.4379 0.0000 1.1000 - 2 3 7 83.3202 43.6629 6.3865 0.0000 2.9392 0.0000 1.1266 - 2 7 3 32.0466 49.7995 4.1312 0.5000 1.4682 0.0000 1.1000 - 5 1 7 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002 - 2 7 7 180.0000 -25.0000 20.0057 0.0000 1.4000 0.0000 1.1000 - 7 2 8 0.0000 35.0000 3.0000 0.0000 0.0000 0.0000 1.0400 - 5 3 7 70.0000 10.0000 1.0000 0.0000 0.1000 0.0000 2.8838 - 1 9 1 62.5000 16.6806 0.7981 0.0000 0.9630 0.0000 1.0711 - 1 1 9 87.6241 12.6504 1.8145 0.0000 0.6154 0.0000 1.5298 - 9 1 9 100.0000 40.4895 1.6455 0.0000 0.0100 0.0000 1.7667 - 1 9 9 5.0994 3.1824 0.7016 0.0000 0.7465 0.0000 2.2665 - 3 9 3 49.6374 27.4219 1.6709 0.0000 0.0369 0.0000 2.5673 - 3 3 9 90.0000 31.1442 5.0000 0.0000 0.5686 0.0000 2.0931 - 9 3 9 42.4507 5.2354 0.5469 0.0000 1.5478 0.0000 1.0400 - 3 9 9 39.2561 2.4303 3.7193 0.0000 0.8924 0.0000 1.9950 - 2 9 2 106.3969 30.0000 0.9614 0.0000 1.9664 0.0000 2.2693 - 2 2 9 0.0000 26.3327 4.6867 0.0000 0.8177 0.0000 1.0404 - 9 2 9 0.0000 60.0000 1.8471 0.0000 0.6331 0.0000 1.8931 - 2 9 9 30.3748 1.0000 4.8528 0.0000 0.1019 0.0000 3.1660 - 2 9 9 180.0000 -27.2489 8.3752 0.0000 0.8112 0.0000 1.0004 - 1 9 2 97.5742 10.9373 2.5200 0.0000 1.8558 0.0000 1.0000 - 1 2 9 0.0000 0.2811 1.1741 0.0000 0.9136 0.0000 3.8138 - 2 1 9 84.0006 45.0000 0.6271 0.0000 3.0000 0.0000 1.0000 - 2 3 9 29.3808 16.2484 2.5832 0.5000 0.0100 0.0000 1.9017 - 1 9 3 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 1 3 9 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 3 1 9 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500 - 3 2 9 0.0000 7.1233 1.9895 0.5000 0.3233 0.0000 1.1000 - 55 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 1 1 1 1 -0.5000 53.0886 -0.1335 -6.2875 -1.9524 0.0000 0.0000 - 1 1 1 2 -0.4614 29.0459 0.2551 -4.8555 -2.7007 0.0000 0.0000 - 2 1 1 2 -0.2833 31.2867 0.2965 -4.8828 -2.4652 0.0000 0.0000 - 1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000 - 2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000 - 3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000 - 1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000 - 1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000 - 2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000 - 2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000 - 1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000 - 2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000 - 3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000 - 3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000 - 3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000 - 1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000 - 1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000 - 2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000 - 1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000 - 2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000 - 3 3 3 3 -2.5000 -4.0000 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 - 0 1 4 0 -2.4242 128.1636 0.3739 -6.6098 -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 1.4816 55.6641 0.0004 -7.0465 -2.7203 0.0000 0.0000 - 0 4 4 0 -0.3244 27.7086 0.0039 -2.8272 -2.0000 0.0000 0.0000 - 4 1 4 4 -5.5181 8.9706 0.0004 -6.1782 -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 -5.0000 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 - 1 1 1 6 0.5000 0.1000 0.4683 -11.5274 -1.7255 0.0000 0.0000 - 2 1 1 6 0.0000 49.3871 0.2000 -10.5765 -1.7255 0.0000 0.0000 - 6 1 1 6 -0.5000 95.4727 -0.2080 -4.8579 -1.7255 0.0000 0.0000 - 0 1 6 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000 - 0 6 6 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000 - 2 3 7 7 0.0000 0.0100 0.0100 -5.2275 0.0000 0.0000 0.0000 - 2 3 3 7 2.5000 8.9261 2.0000 -2.5710 -1.0000 0.0000 0.0000 - 7 3 3 7 1.8548 50.0000 0.0100 -4.2239 -1.0000 0.0000 0.0000 - 2 3 1 7 0.0654 10.5105 0.0100 -4.7886 -1.0000 0.0000 0.0000 - 1 1 1 7 0.5732 40.5542 0.7425 -3.6935 0.0000 0.0000 0.0000 - 7 1 1 7 -1.0102 40.4890 0.0100 -3.4787 0.0000 0.0000 0.0000 - 2 1 1 7 2.5000 50.0000 2.0000 -7.0766 0.0000 0.0000 0.0000 - 2 3 5 3 2.5000 2.5000 0.2237 -10.0000 -1.0000 0.0000 0.0000 - 0 3 5 0 -2.5000 50.0000 -0.5000 -10.0000 -1.0000 0.0000 0.0000 - 1 1 1 9 0.0000 5.0000 0.4000 -6.0000 0.0000 0.0000 0.0000 - 9 1 1 9 0.0000 44.3024 0.4000 -4.0000 0.0000 0.0000 0.0000 - 2 1 1 9 0.0000 21.7038 0.0100 -4.0000 0.0000 0.0000 0.0000 - 2 1 9 1 0.0000 5.2500 0.0100 -6.0000 0.0000 0.0000 0.0000 - 1 1 9 1 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000 - 1 1 9 2 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000 - 9 3 3 9 0.0509 30.0000 0.5000 -4.0000 0.0000 0.0000 0.0000 - 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 3 2 3 2.1845 -2.3549 3.0582 19.1627 - 3 2 4 1.6658 -3.8907 3.0582 19.1627 - 4 2 3 1.8738 -3.5421 3.0582 19.1627 - 4 2 4 1.8075 -4.1846 3.0582 19.1627 - 3 2 5 1.5000 -2.0000 3.0582 19.1627 - 4 2 5 1.5000 -2.0000 3.0582 19.1627 - 5 2 3 1.5000 -2.0000 3.0582 19.1627 - 5 2 4 1.5000 -2.0000 3.0582 19.1627 - 5 2 5 1.5000 -2.0000 3.0582 19.1627 diff --git a/examples/reax/FC/in.FC b/examples/reax/FC/in.FC deleted file mode 100644 index 3bef79b25d..0000000000 --- a/examples/reax/FC/in.FC +++ /dev/null @@ -1,34 +0,0 @@ -# REAX potential for Nitroamines system -# ..... - -dimension 3 -boundary p p p -units real - -atom_style charge -read_data data.FC - -pair_style reax/c NULL -pair_coeff * * ffield.reax.FC 1 6 -neighbor 2. bin -neigh_modify every 10 delay 0 check no -fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c - -fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0 -timestep 0.2 -thermo_style custom step temp epair etotal press -thermo 5000 -dump 4 all xyz 5000 dumpnpt.xyz -run 50000 -unfix 1 - -fix 1 all nvt temp 100.0 100.0 100.0 - -thermo_style custom step temp epair etotal press -thermo 5000 -timestep 0.2 - -#dump 5 all xyz 5000 dumpnvt.xyz -#dump 6 all custom 5000 dumpidtype.dat id type x y z - -run 1000000 diff --git a/examples/reax/FC/log.FC b/examples/reax/FC/log.FC deleted file mode 100644 index 2365eddcaf..0000000000 --- a/examples/reax/FC/log.FC +++ /dev/null @@ -1,290 +0,0 @@ -LAMMPS (20 Apr 2012) -# REAX potential for Nitroamines system -# ..... -dimension 3 -boundary p p p -units real - -atom_style charge -read_data data.FC - orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50) - 2 by 2 by 1 MPI processor grid - 17280 atoms - -pair_style reax/c NULL -pair_coeff * * ffield.reax.FC 1 6 -neighbor 2. bin -neigh_modify every 10 delay 0 check no -fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c - -fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0 -timestep 0.2 -thermo_style custom step temp epair etotal press -thermo 5000 -dump 4 all xyz 5000 dumpnpt.xyz -run 50000 -Memory usage per processor = 17.0814 Mbytes -Step Temp E_pair TotEng Press - 0 0 -808778.59 -808778.59 58533.588 - 5000 105.0976 -2288632.1 -2283219 -1218.696 - 10000 105.39426 -2289006.6 -2283578.2 68.009087 - 15000 98.48711 -2289197.9 -2284125.2 -54.054399 - 20000 98.533028 -2289017.9 -2283942.9 -227.39798 - 25000 100.18985 -2289123 -2283962.7 -153.66846 - 30000 98.309393 -2289116.6 -2284053.1 -703.29889 - 35000 99.787535 -2289182.5 -2284042.9 335.48426 - 40000 101.77175 -2289078.6 -2283836.8 -520.94317 - 45000 101.67788 -2289091.4 -2283854.5 94.495971 - 50000 100.34001 -2289108.8 -2283940.7 556.19254 -Loop time of 59536 on 4 procs for 50000 steps with 17280 atoms - -Pair time (%) = 49797.2 (83.6422) -Neigh time (%) = 120.404 (0.202237) -Comm time (%) = 1688.07 (2.83538) -Outpt time (%) = 0.322857 (0.000542289) -Other time (%) = 7930 (13.3197) - -Nlocal: 4320 ave 4320 max 4320 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3012 ave 3012 max 3012 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 772466 ave 772473 max 772454 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 3089866 -Ave neighs/atom = 178.812 -Neighbor list builds = 5000 -Dangerous builds = 0 -unfix 1 - -fix 1 all nvt temp 100.0 100.0 100.0 - -thermo_style custom step temp epair etotal press -thermo 5000 -timestep 0.2 - -dump 5 all xyz 5000 dumpnvt.xyz -dump 6 all custom 5000 dumpidtype.dat id type x y z -run 1000000 -Memory usage per processor = 18.3439 Mbytes -Step Temp E_pair TotEng Press - 50000 100.34001 -2289108.8 -2283940.7 556.19247 - 55000 99.416793 -2289167.9 -2284047.4 -332.9324 - 60000 100.50397 -2289127.6 -2283951.1 -279.46819 - 65000 99.627748 -2289239.7 -2284108.3 264.83754 - 70000 100.09179 -2289156.9 -2284001.7 283.15003 - 75000 99.875249 -2289152 -2284007.9 -16.141953 - 80000 99.746136 -2289171.6 -2284034.2 -391.23881 - 85000 100.55434 -2289118.1 -2283939 32.494191 - 90000 101.08317 -2289200.4 -2283994.1 41.698279 - 95000 99.73164 -2289207.2 -2284070.5 -32.731004 - 100000 98.922918 -2289131.1 -2284036.1 -187.36699 - 105000 100.8282 -2289178.8 -2283985.6 -532.85003 - 110000 100.40163 -2289147.2 -2283976 21.598 - 115000 99.701975 -2289190.6 -2284055.4 -140.04817 - 120000 100.41641 -2289173.6 -2284001.6 205.72112 - 125000 100.44139 -2289179.7 -2284006.5 206.25445 - 130000 99.819955 -2289225.9 -2284084.6 -138.45441 - 135000 99.989518 -2289151.6 -2284001.6 121.26523 - 140000 100.33212 -2289261.9 -2284094.3 259.81714 - 145000 99.822641 -2289165.7 -2284024.3 44.828884 - 150000 100.20695 -2289141.3 -2283980.1 548.07596 - 155000 99.193961 -2289159.5 -2284050.4 -21.75754 - 160000 100.07107 -2289156.5 -2284002.3 242.30129 - 165000 100.06015 -2289162.1 -2284008.5 -156.84727 - 170000 100.10577 -2289185.5 -2284029.6 173.1503 - 175000 100.62101 -2289182.9 -2284000.4 -297.50872 - 180000 99.650485 -2289198.6 -2284066.1 -374.0191 - 185000 101.35155 -2289125.4 -2283905.3 -490.44905 - 190000 99.707059 -2289166.7 -2284031.3 -174.61196 - 195000 99.855321 -2289177 -2284033.9 -232.63272 - 200000 100.2703 -2289169.9 -2284005.4 -276.87644 - 205000 98.940474 -2289193.4 -2284097.4 420.46772 - 210000 99.26387 -2289142.9 -2284030.2 263.61276 - 215000 100.32931 -2289108.6 -2283941 -32.842414 - 220000 99.978037 -2289207.4 -2284057.9 -194.82755 - 225000 98.108737 -2289149.7 -2284096.5 -281.95994 - 230000 99.351811 -2289118.2 -2284001.1 -14.058216 - 235000 99.240306 -2289191.6 -2284080.2 149.41103 - 240000 99.499952 -2289192.2 -2284067.4 184.20862 - 245000 101.07539 -2289190.8 -2283984.8 193.30381 - 250000 100.24212 -2289161.3 -2283998.3 178.569 - 255000 98.919758 -2289165.7 -2284070.8 180.97666 - 260000 99.908209 -2289179.1 -2284033.2 -278.71373 - 265000 100.16467 -2289151.8 -2283992.8 615.57204 - 270000 100.36053 -2289169.6 -2284000.5 237.40315 - 275000 99.613064 -2289156.8 -2284026.2 -167.03489 - 280000 99.337512 -2289155.6 -2284039.2 -460.50444 - 285000 99.603881 -2289120.9 -2283990.8 168.46413 - 290000 99.230635 -2289149.8 -2284038.8 236.29674 - 295000 100.5619 -2289167.1 -2283987.6 -491.75014 - 300000 99.385656 -2289154.1 -2284035.2 -363.13885 - 305000 99.409417 -2289164.9 -2284044.7 -456.90806 - 310000 100.75824 -2289213.4 -2284023.8 203.08587 - 315000 100.78626 -2289176.9 -2283985.9 41.744902 - 320000 100.25401 -2289219.1 -2284055.5 430.29767 - 325000 101.56439 -2289166.9 -2283935.8 610.22112 - 330000 100.62069 -2289175.5 -2283993 -308.79282 - 335000 100.03494 -2289179.7 -2284027.3 -19.121724 - 340000 100.63677 -2289182.9 -2283999.5 -359.81208 - 345000 99.002697 -2289195.8 -2284096.6 -102.86569 - 350000 100.07818 -2289134.5 -2283979.9 193.88032 - 355000 100.77074 -2289149.8 -2283959.5 -14.609585 - 360000 100.25801 -2289183.9 -2284020.1 -270.9849 - 365000 100.25521 -2289152 -2283988.4 -33.580429 - 370000 99.926977 -2289227.6 -2284080.8 -56.959224 - 375000 100.52818 -2289146.6 -2283968.9 95.336143 - 380000 100.17047 -2289169.5 -2284010.2 -319.60451 - 385000 100.19534 -2289133.1 -2283972.5 -185.26643 - 390000 100.37924 -2289169.4 -2283999.4 19.242318 - 395000 99.460734 -2289191.3 -2284068.5 292.93652 - 400000 99.841037 -2289160.4 -2284018 -17.787578 - 405000 98.877335 -2289142.3 -2284049.6 -113.26882 - 410000 99.758567 -2289193.3 -2284055.2 25.540041 - 415000 100.04879 -2289146.6 -2283993.5 297.2552 - 420000 98.860832 -2289141.1 -2284049.2 -226.78167 - 425000 100.00145 -2289137.5 -2283986.9 -74.078873 - 430000 99.749899 -2289201.6 -2284063.9 493.04322 - 435000 100.69482 -2289109.5 -2283923.2 -242.08487 - 440000 99.721 -2289135.9 -2283999.7 -339.64256 - 445000 99.855329 -2289168.2 -2284025.1 414.71118 - 450000 100.09249 -2289166.6 -2284011.3 335.08657 - 455000 98.758452 -2289202.9 -2284116.3 -119.71249 - 460000 99.174088 -2289104.6 -2283996.6 -283.15052 - 465000 99.718569 -2289224.7 -2284088.6 -712.30655 - 470000 100.24452 -2289183.4 -2284020.3 -239.99433 - 475000 100.53367 -2289189.8 -2284011.8 -115.71725 - 480000 100.40977 -2289170 -2283998.3 38.445946 - 485000 101.23619 -2289127.6 -2283913.4 698.56495 - 490000 99.459117 -2289150.8 -2284028.1 -262.96516 - 495000 100.39728 -2289177.4 -2284006.4 -394.59563 - 500000 99.116083 -2289226.6 -2284121.6 200.34486 - 505000 99.91431 -2289188 -2284041.9 17.588436 - 510000 100.85517 -2289131.7 -2283937.1 286.03491 - 515000 99.363117 -2289169.6 -2284051.8 -317.0282 - 520000 100.86159 -2289144.7 -2283949.8 143.76778 - 525000 99.465981 -2289118.8 -2283995.8 208.51559 - 530000 99.902705 -2289200 -2284054.5 -202.30181 - 535000 100.19354 -2289163.7 -2284003.2 -67.570941 - 540000 99.015537 -2289169.1 -2284069.3 48.8048 - 545000 100.14986 -2289172.7 -2284014.5 -336.9817 - 550000 100.17324 -2289179.4 -2284020 -29.17237 - 555000 99.880047 -2289197.7 -2284053.4 112.87965 - 560000 99.820275 -2289120 -2283978.7 -340.94746 - 565000 99.515083 -2289176.9 -2284051.3 -440.31154 - 570000 100.70354 -2289164.3 -2283977.5 206.5432 - 575000 100.32739 -2289230.1 -2284062.7 -241.43649 - 580000 99.754479 -2289133 -2283995.1 -81.028128 - 585000 98.964925 -2289186.6 -2284089.4 -374.98039 - 590000 100.0133 -2289180.4 -2284029.2 312.41873 - 595000 99.848595 -2289198.6 -2284055.9 234.43719 - 600000 99.683316 -2289128.8 -2283994.5 -148.53219 - 605000 100.37737 -2289138 -2283968.1 -7.3581291 - 610000 99.727059 -2289206 -2284069.5 94.994876 - 615000 99.982014 -2289153.4 -2284003.7 -241.07445 - 620000 99.979974 -2289171.3 -2284021.8 -360.06593 - 625000 99.669776 -2289176.3 -2284042.8 -704.60088 - 630000 99.668644 -2289131.4 -2283997.9 603.20455 - 635000 99.901813 -2289254.1 -2284108.6 838.87745 - 640000 100.68622 -2289161.3 -2283975.4 255.49128 - 645000 98.7539 -2289179.7 -2284093.3 188.41285 - 650000 100.18794 -2289157.6 -2283997.3 230.27604 - 655000 99.407055 -2289212.4 -2284092.4 -679.0743 - 660000 100.1511 -2289166.3 -2284008 -162.65176 - 665000 99.199467 -2289187.6 -2284078.2 220.51682 - 670000 99.876032 -2289158.3 -2284014.2 -230.99807 - 675000 100.13446 -2289179.1 -2284021.6 -373.43881 - 680000 99.456188 -2289166.9 -2284044.4 -71.038496 - 685000 101.28607 -2289175.6 -2283958.9 134.49528 - 690000 101.03888 -2289224.9 -2284020.8 -458.83318 - 695000 99.905801 -2289178.8 -2284033.1 274.12883 - 700000 99.776278 -2289085.1 -2283946.1 -52.026505 - 705000 100.02389 -2289170.9 -2284019.1 -109.95434 - 710000 99.61194 -2289258 -2284127.4 132.01881 - 715000 99.933182 -2289148.8 -2284001.7 194.38882 - 720000 99.631604 -2289228.9 -2284097.3 314.22911 - 725000 100.46146 -2289227.7 -2284053.4 82.342287 - 730000 100.36883 -2289112.2 -2283942.7 -141.39062 - 735000 99.872899 -2289187.7 -2284043.7 -136.26692 - 740000 99.646181 -2289234.5 -2284102.2 -85.24176 - 745000 100.14716 -2289162.3 -2284004.2 -379.152 - 750000 99.855733 -2289168.9 -2284025.8 -370.16318 - 755000 99.553418 -2289200.3 -2284072.8 6.5422998 - 760000 100.73939 -2289185.7 -2283997.1 304.13498 - 765000 99.634485 -2289163.5 -2284031.8 103.85227 - 770000 98.884018 -2289141.5 -2284048.5 521.35756 - 775000 99.845631 -2289160.7 -2284018.1 -372.38623 - 780000 99.85652 -2289157.3 -2284014.2 -87.209706 - 785000 100.47747 -2289139.1 -2283964 -226.03012 - 790000 100.19758 -2289168.3 -2284007.5 765.9905 - 795000 100.69522 -2289153 -2283966.7 -103.91121 - 800000 100.13307 -2289201.3 -2284043.9 29.686574 - 805000 100.3382 -2289156.2 -2283988.3 -170.0457 - 810000 99.081858 -2289133.1 -2284029.8 -27.939572 - 815000 101.20011 -2289131.7 -2283919.4 -13.871151 - 820000 99.436937 -2289167.4 -2284045.9 52.83935 - 825000 101.11109 -2289152.1 -2283944.3 -90.776527 - 830000 100.06802 -2289183.6 -2284029.6 -50.332039 - 835000 100.95845 -2289191.7 -2283991.8 512.51532 - 840000 101.07462 -2289144.3 -2283938.4 -609.14046 - 845000 99.117372 -2289151.5 -2284046.4 215.18197 - 850000 101.42711 -2289111.4 -2283887.3 198.2651 - 855000 100.13874 -2289219.2 -2284061.5 -101.56708 - 860000 100.0713 -2289177.8 -2284023.6 -258.52103 - 865000 99.901411 -2289175.3 -2284029.8 -311.07755 - 870000 100.05715 -2289194.2 -2284040.7 -93.908292 - 875000 99.94302 -2289106.9 -2283959.3 -188.1219 - 880000 100.36712 -2289221 -2284051.5 372.38133 - 885000 99.719392 -2289170.4 -2284034.3 284.31873 - 890000 99.886141 -2289193.7 -2284049 -179.31915 - 895000 100.08584 -2289194.1 -2284039.1 -173.91457 - 900000 99.290024 -2289147.8 -2284033.9 -18.996504 - 905000 99.187734 -2289178.3 -2284069.6 178.87563 - 910000 101.38738 -2289158.4 -2283936.4 441.08922 - 915000 100.7167 -2289231.3 -2284043.8 268.01755 - 920000 100.26661 -2289142.6 -2283978.3 -511.94455 - 925000 100.18653 -2289189.9 -2284029.8 559.46306 - 930000 100.15348 -2289151.7 -2283993.3 -207.333 - 935000 100.22696 -2289170.5 -2284008.3 164.10594 - 940000 99.847175 -2289191.2 -2284048.6 118.98695 - 945000 100.87876 -2289154.5 -2283958.7 -22.134492 - 950000 100.39875 -2289194.7 -2284023.6 37.925461 - 955000 99.637623 -2289240.3 -2284108.4 334.08371 - 960000 100.31831 -2289143.9 -2283977 4.9524388 - 965000 100.72699 -2289168.2 -2283980.2 -84.273319 - 970000 99.086475 -2289174.3 -2284070.8 -24.948104 - 975000 100.1073 -2289107.8 -2283951.7 5.4029565 - 980000 100.31595 -2289203.7 -2284036.9 32.104294 - 985000 100.53494 -2289111.9 -2283933.8 -102.74797 - 990000 99.806334 -2289189.5 -2284049 -38.504257 - 995000 100.93534 -2289192.7 -2283993.9 -667.71394 - 1000000 99.611 -2289154.4 -2284023.9 200.78107 - 1005000 100.29646 -2289196.7 -2284030.9 233.2125 - 1010000 100.14351 -2289119.1 -2283961.2 157.94143 - 1015000 99.814377 -2289201.1 -2284060.2 -711.3721 - 1020000 99.43908 -2289105.7 -2283984 -67.542151 - 1025000 99.539063 -2289191.2 -2284064.4 158.09411 - 1030000 99.857978 -2289141 -2283997.8 693.87912 - 1035000 100.22471 -2289135.8 -2283973.6 -63.089985 - 1040000 98.671274 -2289135.9 -2284053.8 -464.78354 - 1045000 100.86008 -2289106.7 -2283911.9 -454.34847 - 1050000 99.836464 -2289205.9 -2284063.8 -76.851622 -Loop time of 1.18324e+06 on 4 procs for 1000000 steps with 17280 atoms - -Pair time (%) = 989104 (83.593) -Neigh time (%) = 2409.21 (0.203611) -Comm time (%) = 33773.7 (2.85434) -Outpt time (%) = 20.251 (0.00171149) -Other time (%) = 157931 (13.3474) - -Nlocal: 4320 ave 4320 max 4320 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3011.75 ave 3012 max 3011 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Neighs: 772407 ave 772439 max 772380 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 3089629 -Ave neighs/atom = 178.798 -Neighbor list builds = 100000 -Dangerous builds = 0 diff --git a/examples/reax/FC/log.cite b/examples/reax/FC/log.cite deleted file mode 100644 index e305724ccf..0000000000 --- a/examples/reax/FC/log.cite +++ /dev/null @@ -1,15 +0,0 @@ -This LAMMPS simulation made specific use of work described in the -following references. See http://lammps.sandia.gov/cite.html -for details. - -pair reax/c command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - diff --git a/examples/reax/FC/log.lammps b/examples/reax/FC/log.lammps deleted file mode 100644 index 0639573f99..0000000000 --- a/examples/reax/FC/log.lammps +++ /dev/null @@ -1,18 +0,0 @@ -LAMMPS (30 Jan 2014) -# REAX potential for Nitroamines system -# ..... - -dimension 3 -boundary p p p -units real - -atom_style charge -read_data data.FC - orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 17280 atoms - -pair_style reax/c NULL -pair_coeff * * ffield.reax.FC 1 6 -ERROR: Non-existent ReaxFF type (../pair_reax_c.cpp:308) diff --git a/examples/reax/FeOH3/README b/examples/reax/FeOH3/README deleted file mode 100644 index 82a6e65653..0000000000 --- a/examples/reax/FeOH3/README +++ /dev/null @@ -1,29 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -Fe/O/H - - The follow information is reproduced from: - - "Aryanpour, M.; van Duin, A. C. T.; Kubicki, - J. D. J. Phys. Chem. A 2010, 114, 6298-6307" - - - The initial force field parameters for the - Fe-Fe parameters were taken from an - earlier force field development - project on bulk-iron metal, based on - DFT-calculations on antiferromagnetic - BCC and FCC. The DFT data can - be found in Ref 31 of the above-mentioned manuscript. - The O/H parameters were taken from the ReaxFF bulk - water description. The Fe/Fe and O/H parameters were - kept fixed to these initial values, - whereas the Fe/O parameters were reoptimized - against the quantum mechanical results - presented in the above-mentioned manuscript. - - - Detailed information on the force field parameters - is given in the supporting information of the above mentioned - manuscript. diff --git a/examples/reax/FeOH3/data.FeOH3 b/examples/reax/FeOH3/data.FeOH3 deleted file mode 100644 index aa2138e862..0000000000 --- a/examples/reax/FeOH3/data.FeOH3 +++ /dev/null @@ -1,122 +0,0 @@ -# FeOH3 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 15.9994 -3 55.8450 - -Atoms - - 1 3 0.0 14.63130 11.53919 10.02566 - 2 2 0.0 14.66818 11.64433 8.31385 - 3 2 0.0 13.19732 11.59171 10.97982 - 4 2 0.0 16.09606 11.79339 10.90520 - 5 1 0.0 15.37579 11.57108 7.64798 - 6 1 0.0 13.03522 11.61430 11.93898 - 7 1 0.0 16.34568 11.57890 11.82994 - 8 3 0.0 4.23334 23.22931 22.91765 - 9 2 0.0 3.17949 22.76642 21.63236 - 10 2 0.0 3.72561 23.54563 24.52094 - 11 2 0.0 5.92362 23.49124 22.55535 - 12 1 0.0 3.33529 22.57874 20.68991 - 13 1 0.0 4.19726 23.80080 0.33508 - 14 1 0.0 6.68129 23.69266 23.13075 - 15 3 0.0 3.09410 12.02471 16.65602 - 16 2 0.0 4.53790 11.22867 16.12595 - 17 2 0.0 1.98216 12.79921 15.59862 - 18 2 0.0 2.94350 12.44420 18.32254 - 19 1 0.0 5.24401 10.77330 16.61803 - 20 1 0.0 1.10176 13.19382 15.77157 - 21 1 0.0 2.24435 12.85961 18.85529 - 22 3 0.0 11.46014 6.57998 19.54155 - 23 2 0.0 11.41247 7.36935 21.07367 - 24 2 0.0 12.10967 5.02110 19.27082 - 25 2 0.0 10.74290 7.40346 18.15014 - 26 1 0.0 11.04310 8.22526 21.35875 - 27 1 0.0 12.23932 4.47293 18.47557 - 28 1 0.0 10.67373 7.10685 17.22712 - 29 3 0.0 11.08460 12.33864 19.28104 - 30 2 0.0 11.34836 13.23119 20.73896 - 31 2 0.0 9.92831 11.10473 19.09894 - 32 2 0.0 12.09164 12.69825 17.89278 - 33 1 0.0 11.96775 13.94859 20.96031 - 34 1 0.0 9.68067 10.50031 18.37427 - 35 1 0.0 12.10206 12.31962 16.99755 - 36 3 0.0 16.30156 8.77946 9.35117 - 37 2 0.0 14.89172 7.88636 9.75359 - 38 2 0.0 16.88966 9.02164 7.73765 - 39 2 0.0 17.49737 9.08373 10.64053 - 40 1 0.0 14.48147 7.61584 10.59321 - 41 1 0.0 17.67137 9.46163 7.36999 - 42 1 0.0 18.17147 9.79838 10.64156 - 43 3 0.0 5.13212 13.69884 22.13154 - 44 2 0.0 5.48279 12.35370 23.11195 - 45 2 0.0 5.09394 13.69454 20.44390 - 46 2 0.0 4.66841 15.19478 22.89478 - 47 1 0.0 5.62303 12.19015 24.06195 - 48 1 0.0 4.81388 14.30156 19.73513 - 49 1 0.0 4.45081 16.06980 22.52921 - 50 3 0.0 20.66764 3.98511 5.60363 - 51 2 0.0 19.99184 2.40263 5.50286 - 52 2 0.0 20.51708 5.02486 6.95773 - 53 2 0.0 21.60880 4.57878 4.24996 - 54 1 0.0 20.00878 1.72191 4.80697 - 55 1 0.0 20.82035 5.93286 7.13931 - 56 1 0.0 22.07480 5.42038 4.11310 - 57 3 0.0 8.85743 19.34284 21.52754 - 58 2 0.0 7.27070 20.01992 21.47027 - 59 2 0.0 9.69182 18.97544 22.97169 - 60 2 0.0 9.65070 18.93927 20.02944 - 61 1 0.0 6.71593 20.32474 20.72955 - 62 1 0.0 10.56063 18.57499 23.16295 - 63 1 0.0 10.51934 18.54777 19.83721 - 64 3 0.0 23.51972 10.47305 17.25322 - 65 2 0.0 23.97098 11.96260 18.04948 - 66 2 0.0 24.54307 9.59907 16.22117 - 67 2 0.0 21.90294 9.84477 17.50180 - 68 1 0.0 23.46396 12.52267 18.66351 - 69 1 0.0 24.45997 8.77863 15.69939 - 70 1 0.0 21.46999 9.04903 17.14619 - 71 3 0.0 5.60291 10.17273 2.44803 - 72 2 0.0 7.16694 9.77649 3.07411 - 73 2 0.0 4.24384 10.54236 3.41008 - 74 2 0.0 5.39786 10.28750 0.72616 - 75 1 0.0 8.00942 9.55137 2.64434 - 76 1 0.0 3.31957 10.78047 3.20702 - 77 1 0.0 4.62129 10.42132 0.15716 - 78 3 0.0 16.37311 9.22286 18.09708 - 79 2 0.0 15.78190 8.64503 16.57376 - 80 2 0.0 16.64835 8.23357 19.45928 - 81 2 0.0 16.63400 10.94106 18.29447 - 82 1 0.0 15.62322 9.10143 15.72854 - 83 1 0.0 16.95513 8.40601 20.36893 - 84 1 0.0 16.95257 11.45993 19.05240 - 85 3 0.0 5.28764 18.69912 13.31319 - 86 2 0.0 5.98620 20.03778 12.47788 - 87 2 0.0 5.53460 18.35154 14.97223 - 88 2 0.0 4.20516 17.64051 12.43642 - 89 1 0.0 5.91944 20.34771 11.55794 - 90 1 0.0 5.23156 17.63037 15.55409 - 91 1 0.0 3.72069 16.84340 12.70885 - 92 3 0.0 14.77099 20.78362 11.41422 - 93 2 0.0 14.16229 20.18810 9.91169 - 94 2 0.0 15.97692 21.98487 11.56211 - 95 2 0.0 14.12859 20.12000 12.89882 - 96 1 0.0 13.48968 19.51852 9.69561 - 97 1 0.0 16.41268 22.41296 12.32187 - 98 1 0.0 14.32168 20.31720 13.83061 - 99 3 0.0 1.41350 6.47339 10.98887 - 100 2 0.0 3.11373 6.73061 10.88875 - 101 2 0.0 0.51986 6.36995 12.45155 - 102 2 0.0 0.51098 6.26826 9.49521 - 103 1 0.0 3.72376 6.83273 10.13691 - 104 1 0.0 24.57790 6.21134 12.64347 - 105 1 0.0 24.56896 6.08899 9.34052 diff --git a/examples/reax/FeOH3/ffield.reax.Fe_O_C_H b/examples/reax/FeOH3/ffield.reax.Fe_O_C_H deleted file mode 100644 index c3b46afec3..0000000000 --- a/examples/reax/FeOH3/ffield.reax.Fe_O_C_H +++ /dev/null @@ -1,160 +0,0 @@ -Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307 - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.5469 !Overcoordination parameter - 1.6725 !Valency angle conjugation parameter - 1.7224 !Triple bond stabilisation parameter - 6.8702 !Triple bond stabilisation parameter - 60.4850 !C2-correction - 1.0588 !Undercoordination parameter - 4.6000 !Triple bond stabilisation parameter - 12.1176 !Undercoordination parameter - 13.3056 !Undercoordination parameter - -55.1978 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 6.0891 !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) - 1.7602 !Valency angle conjugation parameter - 0.6991 !Overcoordination parameter - 50.0000 !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) - 0.7903 !Valency angle conjugation parameter - 4 ! 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 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000 - 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000 - 1.2114 0.0000 202.6057 8.9539 34.9289 13.5366 0.8563 0.0000 - -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 - H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 - 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 - -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 - -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 - O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 - 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 - 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 - -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - Fe 1.9506 3.0000 55.8450 2.0308 0.1274 0.7264 -1.0000 3.0000 - 11.0534 2.2637 3.0000 0.0000 18.3725 1.2457 7.3021 0.0000 - -1.2000 0.0000 66.4838 30.0000 1.0000 0.0000 0.8563 0.0000 - -16.2040 2.7917 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000 - 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr - 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147 - 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000 - 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652 - 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000 - 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 - 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 - 1 3 164.4303 82.6772 60.8077 -0.3739 -0.2351 1.0000 10.5036 1.0000 - 0.4475 -0.2288 7.0250 1.0000 -0.1363 4.8734 0.0000 0.0000 - 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 - 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 - 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 - 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 - 1 4 133.0514 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.0673 - 0.2350 -0.3500 15.0000 1.0000 -0.1143 4.5217 1.0000 0.0000 - 2 4 105.0054 0.0000 0.0000 -0.0717 0.0000 0.0000 6.0000 0.0505 - 0.1000 1.0000 0.0000 1.0000 -0.1216 4.5062 0.0000 0.0000 - 3 4 65.7713 0.0000 0.0000 0.1366 -0.3000 1.0000 36.0000 0.0494 - 0.9495 -0.3500 15.0000 1.0000 -0.0555 7.9897 1.0000 0.0000 - 4 4 38.7471 0.0000 0.0000 0.3595 -0.2000 0.0000 16.0000 0.2749 - 1.0000 -0.2000 15.0000 1.0000 -0.0771 6.4477 0.0000 0.0000 - 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000 - 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 - 1 3 0.1345 1.8422 9.7725 1.2835 1.1576 1.0637 - 1 4 0.1358 1.8293 10.0425 1.6096 -1.0000 -1.0000 - 2 4 0.0640 1.6974 11.5167 1.3517 -1.0000 -1.0000 - 3 4 0.0846 1.4284 10.0808 1.8339 -1.0000 -1.0000 - 37 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 - 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244 - 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255 - 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500 - 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 53.9517 7.8968 2.6122 0.0000 3.0000 58.6562 1.0338 - 3 1 3 76.9627 44.2852 2.4177 -25.3063 1.6334 -50.0000 2.7392 - 2 1 3 65.0000 16.3141 5.2730 0.0000 0.4448 0.0000 1.4077 - 1 3 1 72.6199 42.5510 0.7205 0.0000 2.9294 0.0000 1.3096 - 1 3 3 81.9029 32.2258 1.7397 0.0000 0.9888 68.1072 1.7777 - 3 3 3 80.7324 30.4554 0.9953 0.0000 3.0000 50.0000 1.0783 - 1 3 2 70.1101 13.1217 4.4734 0.0000 0.8433 0.0000 3.0000 - 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 - 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 - 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 - 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 - 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 - 1 4 1 29.1655 3.3035 0.2000 0.0000 1.1221 0.0000 1.0562 - 1 1 4 59.8697 2.8115 1.9262 0.0000 0.7602 0.0000 1.4056 - 1 4 4 25.4591 15.9430 0.9664 0.0000 2.2242 0.0000 1.1088 - 4 1 4 88.6279 26.0015 1.0328 0.0000 0.2361 0.0000 2.0576 - 2 1 4 47.3695 16.9204 4.1052 0.0000 0.1000 0.0000 1.0050 - 2 4 2 34.1965 6.6782 6.5943 0.0000 1.3895 0.0000 1.5365 - 2 2 4 0.1000 30.0000 3.4094 0.0000 2.4379 0.0000 1.5166 - 4 2 4 0.0000 8.2994 5.7832 0.0000 2.9873 0.0000 1.7716 - 2 4 4 21.2590 6.5954 0.9951 0.0000 2.8006 0.0000 1.0000 - 2 4 4 180.0000 -6.9970 24.3956 0.0000 0.7878 0.0000 1.3672 - 1 3 4 90.0000 12.8684 1.4601 0.0000 0.8757 0.0000 1.0000 - 3 1 4 18.8567 24.3753 3.9647 0.0000 0.1000 0.0000 1.5314 - 3 4 3 79.7335 0.0100 0.1392 0.0000 0.4968 0.0000 2.1948 - 4 3 4 57.6787 4.8566 2.5768 0.0000 0.7552 0.0000 1.0000 - 2 3 4 59.4556 10.2025 0.7481 0.0000 1.4521 0.0000 1.0000 - 3 3 4 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351 - 3 4 4 65.7545 5.6268 4.0645 0.0000 1.7794 0.0000 2.6730 - 3 2 4 0.0000 4.6026 2.5343 0.0000 0.7284 0.0000 1.1051 - 2 4 3 34.0653 20.1868 4.7461 0.0000 0.1000 0.0000 1.6752 - 29 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000 - 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000 - 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000 - 1 1 1 3 1.2799 20.7787 -0.5249 -2.5000 -1.0000 0.0000 0.0000 - 2 1 1 3 1.9159 19.8113 0.7914 -4.6995 -1.0000 0.0000 0.0000 - 3 1 1 3 -1.4477 16.6853 0.6461 -4.9622 -1.0000 0.0000 0.0000 - 1 1 3 1 0.4816 19.6316 -0.0057 -2.5000 -1.0000 0.0000 0.0000 - 1 1 3 2 1.2044 80.0000 -0.3139 -6.1481 -1.0000 0.0000 0.0000 - 2 1 3 1 -2.5000 31.0191 0.6165 -2.7733 -2.9807 0.0000 0.0000 - 2 1 3 2 -2.4875 70.8145 0.7582 -4.2274 -3.0000 0.0000 0.0000 - 1 1 3 3 -0.3566 10.0000 0.0816 -2.6110 -1.9631 0.0000 0.0000 - 2 1 3 3 -1.4383 80.0000 1.0000 -3.6877 -2.8000 0.0000 0.0000 - 3 1 3 1 -1.1390 78.0747 -0.0964 -4.5172 -3.0000 0.0000 0.0000 - 3 1 3 2 -2.5000 70.3345 -1.0000 -5.5315 -3.0000 0.0000 0.0000 - 3 1 3 3 -2.0234 80.0000 0.1684 -3.1568 -2.6174 0.0000 0.0000 - 1 3 3 1 1.1637 -17.3637 0.5459 -3.6005 -2.6938 0.0000 0.0000 - 1 3 3 2 -2.1289 12.8382 1.0000 -5.6657 -2.9759 0.0000 0.0000 - 2 3 3 2 2.5000 -22.9397 0.6991 -3.3961 -1.0000 0.0000 0.0000 - 1 3 3 3 2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 - 2 3 3 3 -2.5000 -2.5103 -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 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000 - 1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000 - 3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000 - 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 3 2 3 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/FeOH3/in.FeOH3 b/examples/reax/FeOH3/in.FeOH3 deleted file mode 100644 index 8b56f2a7d2..0000000000 --- a/examples/reax/FeOH3/in.FeOH3 +++ /dev/null @@ -1,23 +0,0 @@ -# REAX potential for Fe/O/H system -# ..... - -units real - -atom_style charge -read_data data.FeOH3 - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.Fe_O_C_H H O Fe - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -#dump 1 all atom 30 dump.reax.feoh - -run 3000 diff --git a/examples/reax/FeOH3/lmp_control b/examples/reax/FeOH3/lmp_control deleted file mode 100644 index 779c7da7ec..0000000000 --- a/examples/reax/FeOH3/lmp_control +++ /dev/null @@ -1,17 +0,0 @@ -simulation_name FeOH3_example ! output files will carry this name + their specific ext - -tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation -energy_update_freq 1 - -nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A -hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions -bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs -thb_cutoff 0.001 ! cutoff value for three body interactions - -write_freq 1 ! write trajectory after so many steps -traj_title Fe_OH3 ! (no white spaces) -atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file -atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file -atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.1 b/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.1 deleted file mode 100644 index 19e0ac6562..0000000000 --- a/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for Fe/O/H system -# ..... - -units real - -atom_style charge -read_data data.FeOH3 - orthogonal box = (0 0 0) to (25 25 25) - 1 by 1 by 1 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.Fe_O_C_H 2 3 4 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.feoh - -run 3000 -Memory usage per processor = 3.16114 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -9715.3326 0 -9715.3326 -139.61126 - 3000 527.2578 -9636.206 0 -9472.7539 63.147298 -Loop time of 26.1413 on 1 procs for 3000 steps with 105 atoms - -Pair time (%) = 23.9754 (91.7144) -Neigh time (%) = 0.122616 (0.46905) -Comm time (%) = 0.048074 (0.1839) -Outpt time (%) = 0.018285 (0.0699468) -Other time (%) = 1.97698 (7.56267) - -Nlocal: 105 ave 105 max 105 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 647 ave 647 max 647 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3389 ave 3389 max 3389 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3389 -Ave neighs/atom = 32.2762 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.4 b/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.4 deleted file mode 100644 index 0870be4be9..0000000000 --- a/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for Fe/O/H system -# ..... - -units real - -atom_style charge -read_data data.FeOH3 - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.Fe_O_C_H 2 3 4 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.feoh - -run 3000 -Memory usage per processor = 3.2417 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -9715.3326 0 -9715.3326 -139.61126 - 3000 528.17911 -9636.1936 0 -9472.4559 115.66644 -Loop time of 32.2966 on 4 procs for 3000 steps with 105 atoms - -Pair time (%) = 20.3011 (62.8582) -Neigh time (%) = 0.0376834 (0.116679) -Comm time (%) = 1.54638 (4.78805) -Outpt time (%) = 0.0282907 (0.0875967) -Other time (%) = 10.3832 (32.1495) - -Nlocal: 26.25 ave 34 max 12 min -Histogram: 1 0 0 0 0 0 0 1 1 1 -Nghost: 406.5 ave 460 max 347 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 1108.5 ave 1418 max 452 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 4434 -Ave neighs/atom = 42.2286 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/FeOH3/param.qeq b/examples/reax/FeOH3/param.qeq deleted file mode 100644 index f8c1b93530..0000000000 --- a/examples/reax/FeOH3/param.qeq +++ /dev/null @@ -1,3 +0,0 @@ -1 3.7248 19.2186 0.8203 -2 8.5000 16.6244 1.0898 -3 1.2457 14.6042 0.7264 diff --git a/examples/reax/RDX/README b/examples/reax/RDX/README deleted file mode 100644 index 2d55e448ae..0000000000 --- a/examples/reax/RDX/README +++ /dev/null @@ -1,40 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -RDX/High Energy C/H/O/N: - - The follow information is reproduced from: - - "Strachan, A.; van Duin, A. C. T.; Chakraborty, D.; - Dasgupta, S.; Goddard III, W. A. Phys. Rev. Lett. - 2003, 91, 098301" - - "Strachan, A.; Kober, E.; van Duin, A. C. T.; - Oxgaard, J.; Goddard III, W. A. J. Chem. Phys. - 2005, 122, 054502" - - "Zhang, L.; van Duin, A.C.T.; Zybin, S.; - Goddard, W.A. J. Phys. Chem. B 2009, 113, 10770-10778" - - "Zhang, L.; Zybin, S.; van Duin, A.C.T.; Dasgupta, S.; - Goddard, W.A.; Kober, E. J. Phys. Chem. A. 2009, - 113, 10619-10640" - - - The parameters of the nitramine ReaxFF are based - on a large number of ab initio QM calculations. - Over 40 reactions and over 1600 equilibrated molecules - have been used; they are designed to characterize - the atomic interactions under various environments - likely and unlikely high energy each atom can encounter. - The training set contains bond breaking and compression - curves for all possible bonds, angle and torsion bending - data for all possible cases, as well as crystal - data. - - - Please see the supplemental material from - Phys. Rev. Lett. 2003, 91, 098301 - for a detailed description of the - parameterization of this force field. - diff --git a/examples/reax/RDX/data.RDX b/examples/reax/RDX/data.RDX deleted file mode 100644 index e7b327cd6b..0000000000 --- a/examples/reax/RDX/data.RDX +++ /dev/null @@ -1,123 +0,0 @@ -# RDX example - -105 atoms -4 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 -4 14.0067 - -Atoms - - 1 2 0.0 14.70747 14.63296 9.00078 - 2 4 0.0 14.75209 14.82706 10.48551 - 3 2 0.0 16.08626 14.66861 11.14801 - 4 4 0.0 17.12170 13.78716 10.51955 - 5 2 0.0 17.04682 13.61313 9.03355 - 6 4 0.0 15.72698 13.75678 8.33970 - 7 4 0.0 13.70357 13.95851 11.17372 - 8 4 0.0 17.16997 12.43180 11.21817 - 9 4 0.0 15.13478 12.38723 8.02188 - 10 3 0.0 12.62896 13.62099 10.53217 - 11 3 0.0 13.83977 13.66206 12.42825 - 12 3 0.0 16.82023 12.33906 12.46289 - 13 3 0.0 17.66680 11.40779 10.59764 - 14 3 0.0 15.92308 11.37429 7.84061 - 15 3 0.0 13.85940 12.27085 7.82144 - 16 1 0.0 13.68156 14.38512 8.65830 - 17 1 0.0 14.86042 15.64132 8.56730 - 18 1 0.0 16.53138 15.68341 11.16029 - 19 1 0.0 15.97457 14.44920 12.22991 - 20 1 0.0 17.69011 14.41034 8.61081 - 21 1 0.0 17.57332 12.69163 8.70975 - 22 2 0.0 3.36149 0.85818 22.25391 - 23 4 0.0 4.29015 1.45411 23.26712 - 24 2 0.0 5.74921 1.45638 22.92772 - 25 4 0.0 6.29203 0.41356 21.99929 - 26 2 0.0 5.33619 24.83726 21.00015 - 27 4 0.0 3.87094 24.81178 21.31073 - 28 4 0.0 4.05868 0.83226 24.64084 - 29 4 0.0 6.98470 24.30334 22.78351 - 30 4 0.0 3.44230 23.42075 21.76753 - 31 3 0.0 2.89169 0.35364 24.93982 - 32 3 0.0 4.99347 0.89125 0.53699 - 33 3 0.0 7.50875 24.56580 23.93971 - 34 3 0.0 7.14388 23.13739 22.23984 - 35 3 0.0 4.09644 22.38053 21.35482 - 36 3 0.0 2.36102 23.28086 22.46865 - 37 1 0.0 2.40372 0.54739 22.72003 - 38 1 0.0 3.04434 1.70393 21.61188 - 39 1 0.0 5.93246 2.42528 22.42195 - 40 1 0.0 6.37424 1.54698 23.84001 - 41 1 0.0 5.43492 0.47260 20.09754 - 42 1 0.0 5.68639 23.85112 20.63130 - 43 2 0.0 5.15008 14.27075 16.08622 - 44 4 0.0 4.09420 15.20855 16.58603 - 45 2 0.0 3.92027 15.30093 18.07104 - 46 4 0.0 4.29094 14.13174 18.93110 - 47 2 0.0 5.34851 13.21298 18.40049 - 48 4 0.0 5.54406 13.09043 16.92035 - 49 4 0.0 2.75847 14.92758 15.90470 - 50 4 0.0 3.04761 13.34492 19.33408 - 51 4 0.0 4.88840 11.81712 16.39491 - 52 3 0.0 2.74084 14.40258 14.71964 - 53 3 0.0 1.65772 15.32101 16.46502 - 54 3 0.0 1.90378 13.94960 19.41349 - 55 3 0.0 3.16329 12.10774 19.70337 - 56 3 0.0 4.75708 10.79296 17.17883 - 57 3 0.0 4.57293 11.72857 15.14074 - 58 1 0.0 4.95906 13.97394 15.03430 - 59 1 0.0 6.06811 14.88424 15.99204 - 60 1 0.0 4.58442 16.12697 18.39458 - 61 1 0.0 2.91579 15.69160 18.33484 - 62 1 0.0 6.30641 13.60900 18.79230 - 63 1 0.0 5.29326 12.21519 18.88294 - 64 2 0.0 13.05017 9.27453 21.06302 - 65 4 0.0 13.22363 8.73253 19.67727 - 66 2 0.0 12.46841 9.42196 18.58256 - 67 4 0.0 11.19480 10.14168 18.90515 - 68 2 0.0 11.05337 10.66891 20.30016 - 69 4 0.0 11.78824 9.99842 21.42019 - 70 4 0.0 12.95863 7.23041 19.64978 - 71 4 0.0 9.98593 9.29169 18.52622 - 72 4 0.0 10.85140 9.08952 22.20989 - 73 3 0.0 13.15446 6.52488 20.71943 - 74 3 0.0 12.65239 6.65389 18.52986 - 75 3 0.0 10.08724 8.42350 17.56895 - 76 3 0.0 8.83919 9.52316 19.08441 - 77 3 0.0 9.58446 9.35972 22.25629 - 78 3 0.0 11.34338 8.12396 22.92120 - 79 1 0.0 13.30695 8.51270 21.82781 - 80 1 0.0 13.86236 10.01731 21.19243 - 81 1 0.0 13.15621 10.19964 18.19477 - 82 1 0.0 12.34371 8.75964 17.70106 - 83 1 0.0 11.44941 11.70333 20.26572 - 84 1 0.0 9.98790 10.83504 20.56091 - 85 2 0.0 19.51848 5.12365 5.80007 - 86 4 0.0 19.97495 6.54940 5.74510 - 87 2 0.0 20.89012 6.92320 4.61959 - 88 4 0.0 21.76730 5.87657 4.00380 - 89 2 0.0 21.28205 4.46126 4.07818 - 90 4 0.0 20.37198 4.05135 5.19524 - 91 4 0.0 20.56721 6.97708 7.08440 - 92 4 0.0 23.19172 5.98569 4.53905 - 93 4 0.0 21.14957 3.30814 6.27705 - 94 3 0.0 20.17218 6.39776 8.17469 - 95 3 0.0 21.37277 7.99145 7.13448 - 96 3 0.0 23.63632 7.13187 4.95003 - 97 3 0.0 23.98190 4.96020 4.47319 - 98 3 0.0 22.22095 2.65104 5.95961 - 99 3 0.0 20.67169 3.24305 7.48024 - 100 1 0.0 19.18861 4.84621 6.82250 - 101 1 0.0 18.56668 5.09719 5.23312 - 102 1 0.0 20.22614 7.26910 3.80257 - 103 1 0.0 21.46600 7.84127 4.85745 - 104 1 0.0 20.69928 4.30046 3.14942 - 105 1 0.0 22.11866 3.74259 3.95659 diff --git a/examples/reax/RDX/ffield.reax.rdx b/examples/reax/RDX/ffield.reax.rdx deleted file mode 100644 index 84e22bba68..0000000000 --- a/examples/reax/RDX/ffield.reax.rdx +++ /dev/null @@ -1,156 +0,0 @@ -Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301 - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.4514 !Overcoordination parameter - 30.0000 !Valency angle conjugation parameter - 216.4305 !Triple bond stabilisation parameter - 12.4838 !Triple bond stabilisation parameter - 0.0000 !C2-correction - 1.0701 !Undercoordination parameter - 7.5000 !Triple bond stabilisation parameter - 11.9083 !Undercoordination parameter - 13.3822 !Undercoordination parameter - -10.4637 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 3.5895 !Valency angle/lone pair parameter - 1.0563 !Valency angle - 2.0384 !Valency angle parameter - 6.1431 !Not used - 6.9290 !Double bond/angle parameter - 0.0283 !Double bond/angle parameter: overcoord - 0.0570 !Double bond/angle parameter: overcoord - -2.4837 !Not used - 5.8374 !Torsion/BO parameter - 10.0000 !Torsion overcoordination - 1.8820 !Torsion overcoordination - -1.2327 !Conjugation 0 (not used) - 2.1861 !Conjugation - 1.5591 !vdWaals shielding - 0.0100 !Cutoff for bond order (*100) - 5.2216 !Valency angle conjugation parameter - 3.4021 !Overcoordination parameter - 38.5241 !Overcoordination parameter - 2.1533 !Valency/lone pair parameter - 0.5000 !Not used - 20.0000 !Not used - 5.0000 !Molecular energy (not used) - 2.0000 !Version number - 6.5560 !Valency angle conjugation parameter - 4 ! 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 1.3742 4.0000 12.0000 1.9684 0.1723 0.8712 1.2385 4.0000 - 9.4606 2.1346 4.0000 31.0823 79.5548 5.7254 6.9235 0.0000 - 1.2104 0.0000 183.7012 5.7419 33.3951 11.9957 0.8563 0.0000 - -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 - H 0.6867 1.0000 1.0080 1.3525 0.0616 0.8910 -0.1000 1.0000 - 9.3858 5.0013 1.0000 0.0000 121.1250 3.8446 10.0839 1.0000 - -0.1000 0.0000 58.4228 3.8461 3.2540 1.0000 1.0698 0.0000 - -15.7683 2.1504 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 - O 1.3142 2.0000 15.9990 1.9741 0.0880 0.8712 1.1139 6.0000 - 10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.1412 2.0000 - 0.9909 14.9473 69.2812 9.1371 1.6258 0.1863 0.9745 0.0000 - -3.5965 2.5000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - N 1.2450 3.0000 14.0000 1.9951 0.1088 1.0512 1.1911 5.0000 - 9.9303 7.8431 4.0000 32.4758 100.0000 6.7768 6.8035 2.0000 - 1.0636 0.1045 128.0119 2.1604 2.9464 2.5181 0.9745 0.0000 - -4.0959 2.0047 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000 - 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr - 1 1 141.9346 113.4487 67.6027 0.1554 -0.3045 1.0000 30.4515 0.4283 - 0.0801 -0.2113 8.5395 1.0000 -0.0933 6.6967 1.0000 0.0000 - 1 2 163.6889 0.0000 0.0000 -0.4525 0.0000 1.0000 6.0000 0.5921 - 12.1053 1.0000 0.0000 1.0000 -0.0097 8.6351 0.0000 0.0000 - 2 2 169.8421 0.0000 0.0000 -0.3591 0.0000 1.0000 6.0000 0.7503 - 9.3119 1.0000 0.0000 1.0000 -0.0169 5.9406 0.0000 0.0000 - 1 3 164.0476 117.4881 72.1261 -0.6031 -0.1795 1.0000 14.9755 0.5413 - 1.2626 -0.3063 7.0000 1.0000 -0.1588 4.5000 0.0000 0.0000 - 3 3 110.4748 155.6441 40.0000 0.1150 -0.1054 1.0000 28.5221 0.2000 - 0.9590 -0.2635 8.5715 1.0000 -0.1007 6.8548 1.0000 0.0000 - 1 4 130.7147 175.2276 97.2523 -0.0368 -0.4942 1.0000 26.7545 0.5133 - 0.3296 -0.3653 7.0000 1.0000 -0.1171 5.1025 1.0000 0.0000 - 3 4 85.4950 114.0081 70.1453 0.5778 -0.1070 1.0000 16.6611 0.2339 - 0.3474 -0.1948 8.3762 1.0000 -0.1089 5.8148 1.0000 0.0000 - 4 4 157.7518 67.1322 160.9732 -0.5869 -0.1824 1.0000 12.0000 0.7136 - 0.8204 -0.1657 10.6490 1.0000 -0.0967 4.5976 1.0000 0.0000 - 2 3 224.3076 0.0000 0.0000 -0.6280 0.0000 1.0000 6.0000 1.0000 - 5.0050 1.0000 0.0000 1.0000 -0.0512 5.1982 0.0000 0.0000 - 2 4 212.1772 0.0000 0.0000 -0.3585 0.0000 1.0000 6.0000 0.3316 - 10.4316 1.0000 0.0000 1.0000 -0.0658 6.4545 0.0000 0.0000 - 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 1 2 0.0464 1.8296 10.1311 1.0029 -1.0000 -1.0000 - 2 3 0.0375 1.7275 10.8037 0.8813 -1.0000 -1.0000 - 2 4 0.0509 1.7672 10.4261 0.9990 -1.0000 -1.0000 - 1 3 0.1036 1.8869 9.5668 1.3590 1.1099 1.1534 - 1 4 0.1971 1.7356 10.0734 1.2754 1.2113 1.1172 - 3 4 0.0535 1.6709 10.8180 1.2968 1.1416 1.0167 - 42 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 - 1 1 1 74.0317 32.2712 0.9501 0.0000 0.1780 10.5736 1.0400 - 1 1 2 70.6558 14.3658 5.3224 0.0000 0.0058 0.0000 1.0400 - 2 1 2 76.7339 14.4217 3.3631 0.0000 0.0127 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 65.3104 6.3897 7.5000 0.0000 0.2000 10.0000 1.8525 - 3 1 3 71.9855 28.5708 6.4252 0.0000 0.2000 0.0000 1.8525 - 1 1 4 65.8892 45.0000 1.6598 0.0000 0.2000 10.0000 1.8525 - 3 1 4 73.1057 25.8227 4.2145 0.0000 0.2000 0.0000 1.8525 - 4 1 4 65.8759 40.9838 2.4369 0.0000 0.2000 0.0000 1.8525 - 2 1 3 56.3039 17.3681 5.3095 0.0000 0.9110 0.0000 1.0400 - 2 1 4 71.5505 11.1820 3.7129 0.0000 0.9110 0.0000 1.0400 - 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400 - 1 3 1 72.3642 37.8942 1.1566 0.0000 0.7472 0.0000 1.2639 - 1 3 3 90.0000 45.0000 0.5719 0.0000 0.7472 0.0000 1.2639 - 1 3 4 70.4313 14.4055 7.1593 0.0000 0.7472 0.0000 1.2639 - 3 3 3 83.8833 23.3345 2.3433 -10.0000 0.7472 0.0000 1.2639 - 3 3 4 84.0407 45.0000 1.0695 0.0000 0.7472 0.0000 1.2639 - 4 3 4 73.9966 24.4410 5.2760 0.0000 0.7472 0.0000 1.2639 - 1 3 2 89.1394 37.0874 0.3849 0.0000 3.0000 0.0000 1.2618 - 2 3 3 80.7068 5.0854 5.7151 0.0000 3.0000 0.0000 1.2618 - 2 3 4 76.0238 45.0000 0.8637 0.0000 3.0000 0.0000 1.2618 - 2 3 2 82.3474 13.5165 3.4896 0.0000 0.3596 0.0000 1.3307 - 1 4 1 68.4330 19.3525 2.1625 0.0000 1.7325 0.0000 1.0440 - 1 4 3 86.2893 37.5587 1.2660 0.0000 1.7325 0.0000 1.0440 - 1 4 4 74.2404 12.0547 7.5000 0.0000 1.7325 0.0000 1.0440 - 3 4 3 78.5566 43.8492 1.3351 -26.1471 1.7325 40.0000 1.0440 - 3 4 4 77.4239 33.7297 1.7944 -0.9193 1.7325 0.0000 1.0440 - 4 4 4 64.9107 17.5558 7.5000 0.0000 1.7325 0.0000 1.0440 - 1 4 2 90.0000 32.0540 0.7195 0.0000 0.5355 0.0000 2.5279 - 2 4 3 84.1185 45.0000 1.3826 0.0000 0.5355 0.0000 2.5279 - 2 4 4 78.7133 24.6250 3.8202 0.0000 0.5355 0.0000 2.5279 - 2 4 2 56.3036 14.1532 3.3914 0.0000 0.2000 0.0000 2.1689 - 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 - 17 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 1 1 1 1 0.0000 48.4194 0.3163 -8.6506 -1.7255 0.0000 0.0000 - 1 1 1 2 0.0000 63.3484 0.2210 -8.8401 -1.8081 0.0000 0.0000 - 2 1 1 2 0.0000 45.2741 0.4171 -6.9800 -1.2359 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 -0.0002 85.8794 0.3236 -3.8134 -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 -0.9667 116.4743 0.0002 -4.9422 0.0000 0.0000 0.0000 - 0 1 4 0 -0.0069 150.0000 0.4891 -7.4921 -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 1.6745 56.6301 -0.0008 -4.5064 -2.0000 0.0000 0.0000 - 0 4 4 0 1.1253 75.3447 0.0080 -9.0000 -2.0000 0.0000 0.0000 - 0 1 1 0 0.0930 18.5962 0.0002 -9.0000 -1.0000 0.0000 0.0000 - 4 1 4 4 -2.0000 20.8732 -1.5000 -9.0000 -2.0000 0.0000 0.0000 - 1 1 3 3 -0.0002 21.5452 0.1727 -9.0000 -2.0000 0.0000 0.0000 - 1 3 3 1 0.0002 79.3777 -1.5000 -5.2139 -2.0000 0.0000 0.0000 - 3 1 3 3 -1.3476 22.4932 1.5000 -9.0000 -2.0000 0.0000 0.0000 - 4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 3 2 3 2.0000 -5.0000 3.0000 3.0000 - 3 2 4 1.7753 -5.0000 3.0000 3.0000 - 4 2 3 1.3884 -5.0000 3.0000 3.0000 - 4 2 4 1.6953 -4.0695 3.0000 3.0000 diff --git a/examples/reax/RDX/in.RDX b/examples/reax/RDX/in.RDX deleted file mode 100644 index 67d6145787..0000000000 --- a/examples/reax/RDX/in.RDX +++ /dev/null @@ -1,23 +0,0 @@ -# REAX potential for high energy CHON systems -# ..... - -units real - -atom_style charge -read_data data.RDX - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.rdx H C O N - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -#dump 1 all atom 30 dump.reax.rdx - -run 3000 diff --git a/examples/reax/RDX/lmp_control b/examples/reax/RDX/lmp_control deleted file mode 100644 index c729255b45..0000000000 --- a/examples/reax/RDX/lmp_control +++ /dev/null @@ -1,17 +0,0 @@ -simulation_name RDX_example ! output files will carry this name + their specific ext - -tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation -energy_update_freq 1 - -nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A -hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions -bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs -thb_cutoff 0.001 ! cutoff value for three body interactions - -write_freq 1 ! write trajectory after so many steps -traj_title RDX ! (no white spaces) -atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file -atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file -atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/RDX/log.reaxc.rdx.18Feb11.linux.1 b/examples/reax/RDX/log.reaxc.rdx.18Feb11.linux.1 deleted file mode 100644 index 7551bc891d..0000000000 --- a/examples/reax/RDX/log.reaxc.rdx.18Feb11.linux.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for high energy CHON systems -# ..... - -units real - -atom_style charge -read_data data.RDX - orthogonal box = (0 0 0) to (25 25 25) - 1 by 1 by 1 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.rdx 2 1 3 4 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.rdx - -run 3000 -Memory usage per processor = 3.16963 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -10197.932 0 -10197.932 38.347492 - 3000 507.54195 -10090.701 0 -9933.3613 548.17543 -Loop time of 49.7786 on 1 procs for 3000 steps with 105 atoms - -Pair time (%) = 47.1977 (94.8153) -Neigh time (%) = 0.111814 (0.224622) -Comm time (%) = 0.0492859 (0.0990101) -Outpt time (%) = 0.0182638 (0.0366901) -Other time (%) = 2.40152 (4.8244) - -Nlocal: 105 ave 105 max 105 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 645 ave 645 max 645 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3063 ave 3063 max 3063 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3063 -Ave neighs/atom = 29.1714 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/RDX/log.reaxc.rdx.18Feb11.linux.4 b/examples/reax/RDX/log.reaxc.rdx.18Feb11.linux.4 deleted file mode 100644 index b71c00f961..0000000000 --- a/examples/reax/RDX/log.reaxc.rdx.18Feb11.linux.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for high energy CHON systems -# ..... - -units real - -atom_style charge -read_data data.RDX - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.rdx 2 1 3 4 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.rdx - -run 3000 -Memory usage per processor = 3.12657 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -10197.932 0 -10197.932 38.347492 - 3000 507.16511 -10090.577 0 -9933.3534 520.87142 -Loop time of 52.5856 on 4 procs for 3000 steps with 105 atoms - -Pair time (%) = 35.3037 (67.1356) -Neigh time (%) = 0.0323967 (0.0616075) -Comm time (%) = 1.76248 (3.35164) -Outpt time (%) = 0.0193251 (0.0367498) -Other time (%) = 15.4678 (29.4144) - -Nlocal: 26.25 ave 46 max 8 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Nghost: 399.5 ave 512 max 288 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 1011.25 ave 1818 max 421 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 4045 -Ave neighs/atom = 38.5238 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/RDX/param.qeq b/examples/reax/RDX/param.qeq deleted file mode 100644 index e515b3a7b1..0000000000 --- a/examples/reax/RDX/param.qeq +++ /dev/null @@ -1,4 +0,0 @@ -1 3.8446 20.1678 0.8910 -2 5.7254 13.8470 0.8712 -3 8.5000 14.2824 0.8712 -4 6.7768 13.6070 1.0512 diff --git a/examples/reax/VOH/README b/examples/reax/VOH/README deleted file mode 100644 index 8bde01db80..0000000000 --- a/examples/reax/VOH/README +++ /dev/null @@ -1,21 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -V/O - The follow information is reproduced from: - - "Chenoweth, K.; van Duin A.C.T.; Persson, P.; - Cheng M.J.; Oxgaard, J.; Goddard W.A. - J. Phys. Chem. C, 2008, 112, 14645-14654." - - - The ReaxFF force field parameters have been fit - to a large quantum mechanics (QM) training set containing over 700 - structures and energetics related to bond dissociations, angle - and dihedral distortions, and reactions between hydrocarbons - and vanadium oxide clusters. In addition, the training set - contains charge distributions for small vanadium oxide clusters - and the stabilities of condensed-phase systems - including V2O5, VO2, and V2O3 in addition to metallic V (V0). - diff --git a/examples/reax/VOH/data.VOH b/examples/reax/VOH/data.VOH deleted file mode 100644 index c093705adc..0000000000 --- a/examples/reax/VOH/data.VOH +++ /dev/null @@ -1,118 +0,0 @@ -# VOH example - -100 atoms -4 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 -4 50.9415 - -Atoms - - 1 2 0.0 12.35333 12.56112 11.08925 - 2 4 0.0 12.32916 12.62071 13.13099 - 3 3 0.0 14.09425 12.56218 13.76130 - 4 3 0.0 11.42814 11.10330 13.76732 - 5 3 0.0 11.63260 13.89286 13.64097 - 6 1 0.0 10.61647 11.29221 14.30535 - 7 1 0.0 14.38026 13.34626 14.29055 - 8 1 0.0 11.32479 12.58820 10.70253 - 9 1 0.0 12.90918 13.42567 10.69612 - 10 1 0.0 12.84043 11.63643 10.74688 - 11 2 0.0 0.93670 23.74637 24.45218 - 12 4 0.0 2.18151 24.36876 0.94725 - 13 3 0.0 3.93452 24.44779 0.28384 - 14 3 0.0 2.13668 23.10529 2.33362 - 15 3 0.0 1.76108 0.74666 1.48323 - 16 1 0.0 1.82070 23.45305 3.20745 - 17 1 0.0 4.35555 0.34186 0.31083 - 18 1 0.0 24.90472 23.68735 24.82586 - 19 1 0.0 0.97611 24.45631 23.61244 - 20 1 0.0 1.24583 22.75250 24.09589 - 21 2 0.0 2.25730 12.18969 18.74792 - 22 4 0.0 0.67140 13.31162 19.37385 - 23 3 0.0 0.71106 13.43250 21.24545 - 24 3 0.0 24.08603 12.44025 18.87949 - 25 3 0.0 0.70486 14.71920 18.75808 - 26 1 0.0 23.49516 12.95430 18.26686 - 27 1 0.0 0.79723 14.34808 21.60818 - 28 1 0.0 2.24383 12.10285 17.65239 - 29 1 0.0 3.19860 12.66607 19.06030 - 30 1 0.0 2.20214 11.18299 19.18774 - 31 2 0.0 9.32237 8.16220 23.74501 - 32 4 0.0 9.41775 7.26178 21.91463 - 33 3 0.0 8.54752 8.34565 20.65588 - 34 3 0.0 8.50942 5.62151 22.00137 - 35 3 0.0 10.87539 7.02683 21.48455 - 36 1 0.0 9.06507 4.82324 21.80615 - 37 1 0.0 9.11458 8.67119 19.91477 - 38 1 0.0 9.82196 7.53487 24.49616 - 39 1 0.0 9.81855 9.14254 23.70532 - 40 1 0.0 8.27176 8.30387 24.03831 - 41 2 0.0 9.10113 13.98748 23.44281 - 42 4 0.0 8.84954 12.89163 21.73780 - 43 3 0.0 10.01387 13.54293 20.42005 - 44 3 0.0 7.08992 13.11522 21.12954 - 45 3 0.0 9.12937 11.39982 21.99065 - 46 1 0.0 6.55309 12.28287 21.08224 - 47 1 0.0 10.67858 12.89258 20.08249 - 48 1 0.0 8.42108 13.62252 24.22498 - 49 1 0.0 10.13926 13.89766 23.79639 - 50 1 0.0 8.88118 15.04646 23.24289 - 51 2 0.0 17.73225 3.40708 8.28945 - 52 4 0.0 18.49877 5.29835 8.37599 - 53 3 0.0 19.48472 5.62627 6.81505 - 54 3 0.0 19.66498 5.40961 9.84118 - 55 3 0.0 17.38120 6.34466 8.51889 - 56 1 0.0 19.41208 6.07779 10.52927 - 57 1 0.0 19.15960 6.37609 6.25924 - 58 1 0.0 17.15579 3.19557 9.20103 - 59 1 0.0 17.07197 3.31049 7.41454 - 60 1 0.0 18.54903 2.67524 8.20436 - 61 2 0.0 5.18346 20.97409 24.28840 - 62 4 0.0 7.06396 20.17968 24.34847 - 63 3 0.0 7.63220 19.82889 22.59578 - 64 3 0.0 7.00272 18.55243 0.28036 - 65 3 0.0 8.05085 21.13715 0.03620 - 66 1 0.0 7.56109 18.51690 1.09952 - 67 1 0.0 8.44257 20.31624 22.30833 - 68 1 0.0 4.83239 21.17976 0.30904 - 69 1 0.0 5.19182 21.91237 23.71419 - 70 1 0.0 4.49282 20.26573 23.80772 - 71 2 0.0 21.82701 12.79861 20.63056 - 72 4 0.0 21.27646 11.09990 19.63611 - 73 3 0.0 19.52930 10.64327 20.13923 - 74 3 0.0 22.41924 9.70346 20.14638 - 75 3 0.0 21.34556 11.30206 18.11274 - 76 1 0.0 22.94464 9.30084 19.40876 - 77 1 0.0 18.86743 10.62817 19.40629 - 78 1 0.0 22.85378 13.07853 20.35349 - 79 1 0.0 21.14666 13.62206 20.37063 - 80 1 0.0 21.78702 12.62668 21.71522 - 81 2 0.0 4.84801 10.63893 5.85720 - 82 4 0.0 2.99668 11.06158 5.10490 - 83 3 0.0 3.09505 11.09458 3.23258 - 84 3 0.0 2.48053 12.76555 5.69567 - 85 3 0.0 1.96195 10.01780 5.55634 - 86 1 0.0 1.65323 12.78746 6.24245 - 87 1 0.0 2.52753 10.43264 2.76734 - 88 1 0.0 4.80984 10.62196 6.95551 - 89 1 0.0 5.18492 9.65688 5.49273 - 90 1 0.0 5.56737 11.40648 5.53568 - 91 2 0.0 13.58126 9.47098 19.40329 - 92 4 0.0 14.17691 10.17243 21.22692 - 93 3 0.0 14.44428 12.02521 21.10583 - 94 3 0.0 15.81206 9.37183 21.67632 - 95 3 0.0 13.12907 9.86545 22.30960 - 96 1 0.0 15.80034 8.83149 22.50703 - 97 1 0.0 13.87232 12.57457 21.69672 - 98 1 0.0 13.42563 8.38456 19.45392 - 99 1 0.0 12.63978 9.95672 19.10431 - 100 1 0.0 14.35123 9.68789 18.64825 diff --git a/examples/reax/VOH/ffield.reax.V_O_C_H b/examples/reax/VOH/ffield.reax.V_O_C_H deleted file mode 100644 index 75f2aa6687..0000000000 --- a/examples/reax/VOH/ffield.reax.V_O_C_H +++ /dev/null @@ -1,166 +0,0 @@ -Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654. - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.5469 !Overcoordination parameter - 26.5405 !Valency angle conjugation parameter - 1.5105 !Triple bond stabilisation parameter - 6.6630 !Triple bond stabilisation parameter - 0.0000 !C2-correction - 1.0588 !Undercoordination parameter - 4.6000 !Triple bond stabilisation parameter - 12.1176 !Undercoordination parameter - 13.3056 !Undercoordination parameter - -70.1292 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 6.0891 !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) - 2.1365 !Valency angle conjugation parameter - 0.6991 !Overcoordination parameter - 50.0000 !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) - 2.6962 !Valency angle conjugation parameter - 5 ! 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 1.3825 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 - V 2.3008 3.0000 50.9415 1.8842 0.2471 0.5518 0.1000 5.0000 - 12.3750 5.2538 3.0000 0.0000 0.0000 2.1056 5.4975 0.0000 - -1.0000 0.0000 117.6300 23.2444 6.5966 1.0000 0.8563 0.0000 - -3.2973 2.3344 1.0338 6.0000 3.6411 0.0000 0.0000 0.0000 - X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 - 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 - -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 - -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 - 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr - 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 - 4 4 36.0707 0.0000 0.0000 0.1764 -0.3000 0.0000 16.0000 0.1020 - 0.0350 -0.3000 16.0000 1.0000 -0.0587 8.4813 0.0000 0.0000 - 3 4 137.8828 56.4570 0.0000 0.0310 -0.3000 1.0000 36.0000 0.2355 - 0.7943 -0.2977 15.9401 1.0000 -0.1952 5.0015 1.0000 0.0000 - 2 4 112.6739 0.0000 0.0000 0.1669 -0.3000 0.0000 36.0000 0.0751 - -0.4510 -0.2500 20.0000 1.0000 -0.0822 6.4179 0.0000 0.0000 - 1 4 130.2004 0.0000 0.0000 -0.3153 -0.3000 1.0000 36.0000 0.6315 - 0.9750 -0.2500 20.0000 1.0000 -0.1203 6.5055 1.0000 0.0000 - 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 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 - 1 4 0.1005 1.7015 12.0291 1.8429 -1.0000 -1.0000 - 2 4 0.1211 1.6565 10.7328 1.4538 -1.0000 -1.0000 - 3 4 0.0807 1.9659 10.0132 1.6500 1.5900 -1.0000 -35 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 - 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 5.0000 3.0000 0.0000 1.0000 0.0000 1.5000 - 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 - 3 4 3 68.9780 25.4118 1.8941 0.0000 2.6245 0.0000 1.0010 - 4 3 4 57.5689 6.3911 5.0236 0.0000 1.0358 0.0000 2.5634 - 3 3 4 54.0069 6.0419 1.1089 0.0000 2.7213 0.0000 1.5000 - 1 3 4 67.7243 5.1160 5.6779 0.0000 1.0536 0.0000 1.0010 - 2 3 4 100.0000 12.7432 1.5773 0.0000 1.3885 0.0000 3.8809 - 3 4 4 22.6212 4.2523 3.3011 0.0000 1.1185 0.0000 2.2035 - 1 1 4 70.0000 14.3983 2.0000 0.0000 1.0000 0.0000 1.2000 - 2 1 4 70.0000 7.0700 2.0000 0.0000 1.0000 0.0000 1.2000 - 3 1 4 70.8486 39.9493 1.8219 0.0000 1.0000 0.0000 1.1696 - 1 2 4 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2000 - 2 2 4 0.0000 9.0000 2.0000 0.0000 1.0000 0.0000 1.2000 - 3 2 4 0.0000 5.9843 1.8885 0.0000 1.0000 0.0000 1.2456 - 1 4 1 70.0000 23.6766 1.0000 0.0000 1.0000 0.0000 1.2000 - 1 4 2 70.0000 6.0546 1.0000 0.0000 1.0000 0.0000 1.2000 - 1 4 3 64.7486 23.1702 3.0204 0.0000 1.0000 0.0000 1.0937 - 2 4 2 65.0000 11.6200 1.0000 0.0000 1.0000 0.0000 1.2000 - 2 4 3 60.4260 22.5101 3.6090 0.0000 1.0000 0.0000 1.2953 - 33 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 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 - 2 3 4 3 0.6439 21.4220 -0.6344 -5.5022 0.0000 0.0000 0.0000 - 1 3 4 3 -0.5000 26.4579 -1.0000 -6.1063 0.0000 0.0000 0.0000 - 1 1 3 4 -0.5000 5.9300 -1.0000 -6.1328 0.0000 0.0000 0.0000 - 2 1 3 4 1.5000 13.6826 0.1478 -2.9478 0.0000 0.0000 0.0000 - 4 3 3 4 -0.0641 59.7588 -1.0000 -3.5975 0.0000 0.0000 0.0000 - 3 3 4 3 1.5000 50.0000 0.3000 -4.5000 0.0000 0.0000 0.0000 - 4 3 4 3 0.0000 0.0000 0.0000 -9.0000 0.0000 0.0000 0.0000 - 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 3 2 3 2.1082 -2.5000 3.0000 23.0000 diff --git a/examples/reax/VOH/in.VOH b/examples/reax/VOH/in.VOH deleted file mode 100644 index 82fa8d1811..0000000000 --- a/examples/reax/VOH/in.VOH +++ /dev/null @@ -1,23 +0,0 @@ -# REAX potential for VOH system -# ..... - -units real - -atom_style charge -read_data data.VOH - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.V_O_C_H H C O V - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -#dump 1 all atom 30 dump.reax.voh - -run 3000 diff --git a/examples/reax/VOH/lmp_control b/examples/reax/VOH/lmp_control deleted file mode 100644 index 735540053f..0000000000 --- a/examples/reax/VOH/lmp_control +++ /dev/null @@ -1,17 +0,0 @@ -simulation_name VOH_example ! output files will carry this name + their specific ext - -tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation -energy_update_freq 1 - -nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A -hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions -bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs -thb_cutoff 0.001 ! cutoff value for three body interactions - -write_freq 1 ! write trajectory after so many steps -traj_title VOH ! (no white spaces) -atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file -atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file -atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.1 b/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.1 deleted file mode 100644 index 4c515ef1ef..0000000000 --- a/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for VOH system -# ..... - -units real - -atom_style charge -read_data data.VOH - orthogonal box = (0 0 0) to (25 25 25) - 1 by 1 by 1 processor grid - 100 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.V_O_C_H 2 1 3 4 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.voh - -run 3000 -Memory usage per processor = 3.16753 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -10246.814 0 -10246.814 42.527005 - 3000 519.62589 -10195.211 0 -10041.869 -789.30523 -Loop time of 31.6405 on 1 procs for 3000 steps with 100 atoms - -Pair time (%) = 28.9498 (91.4959) -Neigh time (%) = 0.111138 (0.351253) -Comm time (%) = 0.0515051 (0.162782) -Outpt time (%) = 0.0176251 (0.0557042) -Other time (%) = 2.51046 (7.93434) - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 602 ave 602 max 602 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3385 ave 3385 max 3385 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3385 -Ave neighs/atom = 33.85 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.4 b/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.4 deleted file mode 100644 index 29f8dbe002..0000000000 --- a/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for VOH system -# ..... - -units real - -atom_style charge -read_data data.VOH - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 processor grid - 100 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.V_O_C_H 2 1 3 4 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.voh - -run 3000 -Memory usage per processor = 3.12726 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -10246.814 0 -10246.814 42.527008 - 3000 507.60452 -10189.859 0 -10040.064 -433.64486 -Loop time of 35.267 on 4 procs for 3000 steps with 100 atoms - -Pair time (%) = 21.3274 (60.4741) -Neigh time (%) = 0.0317798 (0.090112) -Comm time (%) = 1.31544 (3.72995) -Outpt time (%) = 0.018347 (0.0520231) -Other time (%) = 12.574 (35.6538) - -Nlocal: 25 ave 38 max 11 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Nghost: 371.25 ave 453 max 285 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 1087 ave 1787 max 421 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 4348 -Ave neighs/atom = 43.48 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/VOH/param.qeq b/examples/reax/VOH/param.qeq deleted file mode 100644 index cad819b912..0000000000 --- a/examples/reax/VOH/param.qeq +++ /dev/null @@ -1,4 +0,0 @@ -1 5.3200 14.8732 1.0206 -2 5.8678 14.0000 0.9000 -3 8.5000 17.9978 1.0503 -4 2.1056 10.9950 0.5518 diff --git a/examples/reax/ZnOH2/README b/examples/reax/ZnOH2/README deleted file mode 100644 index e719a4dd92..0000000000 --- a/examples/reax/ZnOH2/README +++ /dev/null @@ -1,28 +0,0 @@ -Disclaimer: Using these force fields for systems they -have not been explicitly trained against may produce -unrealistic results. Please see the README file in -each subdirectory for more detailed information. - -Zn/O/H: - - The follow information is reproduced from: - - "Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K. - Surface Science 2008, 602, 1020-1031." - - "Raymand, D.; van Duin, A. C. T.; Spangberg, D.; - Goddard, W. A.; Hermansson, K. Surface Science - 2010, 604, 9-10, 741-752." - - - Based on QM calculations for Zn(s), ZnO(s), - and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2], - ReaxFF parameters were generated for Zn-O and - Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, - O-Zn-Zn and Zn-O-H valence angle energies. - - - QM calculations were performed for the four - crystal polymorphs of the wurtzite, zincblende, - rocksalt and caesium chloride structures - (the structures are also referred to as h-ZnS, - c-ZnS, NaCl and CsCl, respectively). - diff --git a/examples/reax/ZnOH2/data.ZnOH2 b/examples/reax/ZnOH2/data.ZnOH2 deleted file mode 100644 index af14cfb5b4..0000000000 --- a/examples/reax/ZnOH2/data.ZnOH2 +++ /dev/null @@ -1,122 +0,0 @@ -# ZnOH2 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 15.9990 -3 65.3900 - -Atoms - - 1 3 0.0 12.11798 12.78280 12.46474 - 2 2 0.0 12.30416 12.56916 14.37979 - 3 2 0.0 12.12265 12.63171 10.53701 - 4 1 0.0 12.91874 13.12536 14.81289 - 5 1 0.0 12.65934 11.96727 10.15577 - 6 3 0.0 1.58040 24.31298 0.61068 - 7 2 0.0 2.91627 24.72949 1.95019 - 8 2 0.0 0.48945 23.71942 24.12667 - 9 1 0.0 3.61429 0.29759 1.69671 - 10 1 0.0 0.67172 22.87315 23.77336 - 11 3 0.0 1.38189 13.21679 18.93974 - 12 2 0.0 24.75026 14.03116 19.59558 - 13 2 0.0 2.72553 11.96082 18.36057 - 14 1 0.0 24.80232 14.58872 20.34549 - 15 1 0.0 2.72772 11.12684 18.78223 - 16 3 0.0 10.28220 7.25838 22.67157 - 17 2 0.0 9.71575 6.56657 20.82008 - 18 2 0.0 9.54424 8.41704 24.03481 - 19 1 0.0 9.49644 7.16185 20.12191 - 20 1 0.0 8.69705 8.28870 24.40622 - 21 3 0.0 8.77480 12.96987 22.47649 - 22 2 0.0 8.66515 12.00764 20.79751 - 23 2 0.0 9.22897 14.11643 23.96904 - 24 1 0.0 9.35719 12.11042 20.17651 - 25 1 0.0 8.94019 15.00536 23.93842 - 26 3 0.0 14.01728 9.20480 11.81342 - 27 2 0.0 15.54778 10.36845 11.59125 - 28 2 0.0 12.30605 8.39415 12.20116 - 29 1 0.0 16.34372 10.11892 12.01518 - 30 1 0.0 11.75428 8.82781 12.82011 - 31 3 0.0 3.31959 14.28210 24.72110 - 32 2 0.0 2.70076 15.80638 23.69735 - 33 2 0.0 3.57881 12.68952 0.78967 - 34 1 0.0 2.87681 16.65260 24.05533 - 35 1 0.0 2.95652 12.53609 1.47088 - 36 3 0.0 18.02652 4.79906 8.51043 - 37 2 0.0 18.94853 6.50297 8.53165 - 38 2 0.0 17.36977 2.99183 8.29669 - 39 1 0.0 19.03997 6.96466 7.72300 - 40 1 0.0 17.99667 2.29846 8.31262 - 41 3 0.0 6.52020 20.57673 24.60168 - 42 2 0.0 8.21127 19.64145 24.44360 - 43 2 0.0 4.74514 21.32679 24.40734 - 44 1 0.0 8.80366 19.92974 23.77942 - 45 1 0.0 4.09966 20.76648 24.02713 - 46 3 0.0 21.56715 11.68831 19.78805 - 47 2 0.0 21.06032 10.04683 18.89933 - 48 2 0.0 21.59033 13.26327 20.91213 - 49 1 0.0 20.14609 9.92081 18.74583 - 50 1 0.0 22.11031 13.23728 21.68877 - 51 3 0.0 3.46476 10.81470 5.54977 - 52 2 0.0 1.81531 11.35666 4.68960 - 53 2 0.0 5.26606 10.43021 6.14328 - 54 1 0.0 1.58282 10.91371 3.89945 - 55 1 0.0 5.91838 11.07051 5.94665 - 56 3 0.0 11.47463 5.52361 20.53283 - 57 2 0.0 12.03967 6.22280 22.37265 - 58 2 0.0 11.86155 4.50111 18.90066 - 59 1 0.0 12.85331 6.71281 22.45500 - 60 1 0.0 12.46688 3.79830 18.92313 - 61 3 0.0 13.84325 9.73776 20.81219 - 62 2 0.0 14.64076 10.58418 22.35938 - 63 2 0.0 13.28566 9.07063 19.08653 - 64 1 0.0 14.24006 11.36576 22.68132 - 65 1 0.0 13.82499 9.29075 18.35388 - 66 3 0.0 3.56971 19.75123 16.14741 - 67 2 0.0 2.61000 18.27004 16.94796 - 68 2 0.0 4.24529 21.22096 15.08479 - 69 1 0.0 2.45624 17.51671 16.41547 - 70 1 0.0 3.64162 21.89789 14.85702 - 71 3 0.0 12.89964 21.66576 13.71630 - 72 2 0.0 13.40113 22.26753 15.48824 - 73 2 0.0 12.08396 20.91476 12.13021 - 74 1 0.0 13.39875 21.63410 16.17637 - 75 1 0.0 11.19771 21.15305 11.95014 - 76 3 0.0 24.61573 7.23215 13.93967 - 77 2 0.0 22.71382 6.90606 14.01512 - 78 2 0.0 1.48982 7.78336 13.53204 - 79 1 0.0 22.29828 6.44977 13.31505 - 80 1 0.0 1.65344 8.71176 13.33278 - 81 3 0.0 17.88434 8.12367 3.54514 - 82 2 0.0 19.27721 9.14063 4.42293 - 83 2 0.0 16.79998 6.83289 2.59685 - 84 1 0.0 19.51530 9.96222 4.04489 - 85 1 0.0 17.23105 6.25138 2.00467 - 86 3 0.0 9.87871 1.60680 24.83330 - 87 2 0.0 9.85901 1.39615 22.90756 - 88 2 0.0 9.46800 1.80406 1.71444 - 89 1 0.0 9.43925 2.06388 22.40490 - 90 1 0.0 8.80208 1.25329 2.07177 - 91 3 0.0 0.78894 6.68436 23.75692 - 92 2 0.0 1.91858 5.41167 24.68689 - 93 2 0.0 24.59213 7.68039 22.60451 - 94 1 0.0 2.54601 4.94359 24.17511 - 95 1 0.0 23.78283 7.26758 22.38117 - 96 3 0.0 3.18381 6.68568 13.82109 - 97 2 0.0 2.57422 5.10796 14.84012 - 98 2 0.0 4.95907 7.17379 13.16284 - 99 1 0.0 2.10641 5.31182 15.62965 - 100 1 0.0 5.47671 6.53998 12.70878 - 101 3 0.0 8.53378 12.86625 3.93332 - 102 2 0.0 10.16990 12.00286 4.50825 - 103 2 0.0 6.71801 13.53392 3.83669 - 104 1 0.0 10.20734 11.07072 4.44278 - 105 1 0.0 6.37259 13.93509 4.60760 diff --git a/examples/reax/ZnOH2/ffield.reax.ZnOH b/examples/reax/ZnOH2/ffield.reax.ZnOH deleted file mode 100644 index 988dd39375..0000000000 --- a/examples/reax/ZnOH2/ffield.reax.ZnOH +++ /dev/null @@ -1,97 +0,0 @@ -Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752. - 39 ! Number of general parameters - 50.0000 !Overcoordination parameter - 9.5469 !Overcoordination parameter - 26.5405 !Valency angle conjugation parameter - 1.7224 !Triple bond stabilisation parameter - 6.8702 !Triple bond stabilisation parameter - 60.4850 !C2-correction - 1.0588 !Undercoordination parameter - 4.6000 !Triple bond stabilisation parameter - 12.1176 !Undercoordination parameter - 13.3056 !Undercoordination parameter - -70.5044 !Triple bond stabilization energy - 0.0000 !Lower Taper-radius - 10.0000 !Upper Taper-radius - 2.8793 !Not used - 33.8667 !Valency undercoordination - 6.0891 !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) - 2.1365 !Valency angle conjugation parameter - 0.6991 !Overcoordination parameter - 50.0000 !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) - 2.6962 !Valency angle conjugation parameter - 4 ! 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 - H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 - 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 - -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000 - -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 - O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 - 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 - 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 - -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 - Zn 1.8862 2.0000 65.3900 1.9200 0.2998 0.4828 -1.6836 2.0000 - 11.5134 18.3776 2.0000 0.0078 0.0000 2.0219 5.7915 0.0000 - -1.2000 0.0000 266.4838 5.3430 10.1260 0.7590 0.0000 0.0000 - -3.0614 2.1158 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000 - X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 - 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 - -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 - -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000 - 6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 - pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr - 1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 - 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 - 2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 - 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 - 1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 - 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000 - 1 3 0.0000 0.0000 0.0000 0.0000 -0.5000 1.0000 50.0000 0.5000 - 0.5000 -0.5000 30.0000 1.0000 -0.2000 8.0000 0.0000 0.0000 - 2 3 159.9755 0.0000 0.0000 -0.4548 -0.5000 0.0000 35.0000 0.0375 - 1.3099 -0.5000 25.0000 0.0000 -0.4787 4.6717 0.0000 0.0000 - 3 3 38.4643 0.0000 0.0000 -0.6944 -0.2000 0.0000 16.0000 0.2129 - 0.5059 -0.2000 15.0000 0.0000 -0.0814 6.0333 0.0000 0.0000 - 3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 - 1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 - 2 3 0.2744 2.1414 9.7703 1.9804 -1.0000 -1.0000 - 1 3 0.0987 1.8227 12.0654 0.1000 -1.0000 -1.0000 -11 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 - 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 - 2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 - 1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 - 1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 - 2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 - 1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 - 1 2 3 77.5446 9.9016 2.3157 0.0000 0.4543 0.0000 2.3770 - 2 3 2 10.8790 38.9915 0.7072 0.0000 2.0000 0.0000 2.6162 - 3 2 3 37.5284 32.3525 0.2657 0.0000 0.4403 0.0000 1.1000 - 2 3 3 16.9624 30.3241 0.2697 0.0000 2.0000 0.0000 3.0708 - 2 2 3 60.0000 20.0000 0.5000 0.0000 1.0000 0.0000 2.0000 - 3 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n - 1 2 2 1 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 - 1 2 2 2 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 - 2 2 2 2 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 - 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 - 2 1 2 2.1200 -3.5800 1.4500 19.5000 diff --git a/examples/reax/ZnOH2/in.ZnOH2 b/examples/reax/ZnOH2/in.ZnOH2 deleted file mode 100644 index f39b1a29dd..0000000000 --- a/examples/reax/ZnOH2/in.ZnOH2 +++ /dev/null @@ -1,23 +0,0 @@ -# REAX potential for ZnOH2 system -# ..... - -units real - -atom_style charge -read_data data.ZnOH2 - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.ZnOH H O Zn - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -#dump 1 all atom 30 dump.reax.znoh - -run 3000 diff --git a/examples/reax/ZnOH2/lmp_control b/examples/reax/ZnOH2/lmp_control deleted file mode 100644 index 0fb44fe862..0000000000 --- a/examples/reax/ZnOH2/lmp_control +++ /dev/null @@ -1,17 +0,0 @@ -simulation_name ZnOH2_example ! output files will carry this name + their specific ext - -tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation -energy_update_freq 1 - -nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A -hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions -bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs -thb_cutoff 0.001 ! cutoff value for three body interactions - -write_freq 1 ! write trajectory after so many steps -traj_title ZnOH2 ! (no white spaces) -atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file -atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file -atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file -bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file -angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file diff --git a/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.1 b/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.1 deleted file mode 100644 index 81ecd5686e..0000000000 --- a/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.1 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for ZnOH2 system -# ..... - -units real - -atom_style charge -read_data data.ZnOH2 - orthogonal box = (0 0 0) to (25 25 25) - 1 by 1 by 1 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.ZnOH 1 2 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.znoh - -run 3000 -Memory usage per processor = 3.1717 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -7900.2668 0 -7900.2668 60.076093 - 3000 546.29009 -7937.7702 0 -7768.418 -754.7834 -Loop time of 21.5906 on 1 procs for 3000 steps with 105 atoms - -Pair time (%) = 19.4307 (89.9965) -Neigh time (%) = 0.120478 (0.558014) -Comm time (%) = 0.0459824 (0.212974) -Outpt time (%) = 0.0180607 (0.0836508) -Other time (%) = 1.9753 (9.14891) - -Nlocal: 105 ave 105 max 105 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 649 ave 649 max 649 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3959 ave 3959 max 3959 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3959 -Ave neighs/atom = 37.7048 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.4 b/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.4 deleted file mode 100644 index d9cf3c8352..0000000000 --- a/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.4 +++ /dev/null @@ -1,50 +0,0 @@ -LAMMPS (18 Jan 2011) -# REAX potential for ZnOH2 system -# ..... - -units real - -atom_style charge -read_data data.ZnOH2 - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 processor grid - 105 atoms - -pair_style reax/c lmp_control -pair_coeff * * ffield.reax.ZnOH 1 2 3 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 - -dump 1 all atom 30 dump.reax.znoh - -run 3000 -Memory usage per processor = 3.12752 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -7900.2668 0 -7900.2668 60.076093 - 3000 548.4473 -7938.3751 0 -7768.3542 -811.9332 -Loop time of 24.5601 on 4 procs for 3000 steps with 105 atoms - -Pair time (%) = 14.946 (60.855) -Neigh time (%) = 0.0340881 (0.138795) -Comm time (%) = 1.40431 (5.71784) -Outpt time (%) = 0.0192205 (0.0782589) -Other time (%) = 8.15644 (33.2101) - -Nlocal: 26.25 ave 45 max 15 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 399 ave 509 max 295 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 1146.25 ave 2055 max 700 min -Histogram: 1 2 0 0 0 0 0 0 0 1 - -Total # of neighbors = 4585 -Ave neighs/atom = 43.6667 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/reax/ZnOH2/param.qeq b/examples/reax/ZnOH2/param.qeq deleted file mode 100644 index 9cf8035184..0000000000 --- a/examples/reax/ZnOH2/param.qeq +++ /dev/null @@ -1,3 +0,0 @@ -1 3.7248 19.2186 0.8203 -2 8.5000 16.6244 1.0898 -3 2.0219 11.5830 0.4828