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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@714 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-07-02 20:07:27 +00:00
parent 37c1c27620
commit ded60d2d19
2 changed files with 5 additions and 0 deletions
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3
src/compute_etotal_atom.cpp
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@ -66,6 +66,9 @@ void ComputeEtotalAtom::init()
if (icompute < 0)
error->all("Could not find compute etotal/atom pre-compute ID");
compute_epair = modify->compute[icompute];
if (groupbit != compute_epair->groupbit && comm->me == 0)
error->warning("Group for compute etotal and its epair are not the same");
}
/* ---------------------------------------------------------------------- */

2
src/style.h
View File

@ -78,6 +78,7 @@ CommandStyle(write_restart,WriteRestart)
#ifdef ComputeInclude
#include "compute_centro_atom.h"
#include "compute_coord_atom.h"
#include "compute_ebond_atom.h"
#include "compute_epair_atom.h"
#include "compute_etotal_atom.h"
#include "compute_ke_atom.h"
@ -97,6 +98,7 @@ CommandStyle(write_restart,WriteRestart)
#ifdef ComputeClass
ComputeStyle(centro/atom,ComputeCentroAtom)
ComputeStyle(coord/atom,ComputeCoordAtom)
ComputeStyle(ebond/atom,ComputeEbondAtom)
ComputeStyle(epair/atom,ComputeEpairAtom)
ComputeStyle(etotal/atom,ComputeEtotalAtom)
ComputeStyle(ke/atom,ComputeKEAtom)