From ca774da8266ee0910d961ee69e3d39d63c577866 Mon Sep 17 00:00:00 2001 From: athomps Date: Tue, 26 Oct 2010 20:57:25 +0000 Subject: [PATCH] Modified pair_style reax/c git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5152 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-REAXC/pair_reax_c.cpp | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp index 2f7b393a65..58cd51c649 100644 --- a/src/USER-REAXC/pair_reax_c.cpp +++ b/src/USER-REAXC/pair_reax_c.cpp @@ -82,6 +82,9 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp) system->my_atoms = NULL; fix_reax = NULL; + + nextra = 14; + pvector = new double[nextra]; } /* ---------------------------------------------------------------------- */ @@ -381,6 +384,24 @@ void PairReaxC::compute(int eflag, int vflag) eng_vdwl += evdwl; eng_coul += ecoul; + + // Store the different parts of the energy + // in a list for output by compute pair command + + pvector[0] = data->my_en.e_bond; + pvector[1] = data->my_en.e_ov + data->my_en.e_un; + pvector[2] = data->my_en.e_lp; + pvector[3] = 0.0; + pvector[4] = data->my_en.e_ang; + pvector[5] = data->my_en.e_pen; + pvector[6] = data->my_en.e_coa; + pvector[7] = data->my_en.e_hb; + pvector[8] = data->my_en.e_tor; + pvector[9] = data->my_en.e_con; + pvector[10] = data->my_en.e_vdW; + pvector[11] = data->my_en.e_ele; + pvector[12] = 0.0; + pvector[13] = data->my_en.e_pol; } if (vflag_fdotr) virial_compute();