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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2330 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-01-05 22:26:08 +00:00
parent e1f72f6d3a
commit 0cc1d090f4
90 changed files with 1129 additions and 779 deletions
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7
src/compute_pe_atom.cpp
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@ -14,6 +14,7 @@
#include "string.h"
#include "compute_pe_atom.h"
#include "atom.h"
#include "update.h"
#include "comm.h"
#include "force.h"
#include "pair.h"
@ -26,8 +27,6 @@
using namespace LAMMPS_NS;
#define INVOKED_PERATOM 4
/* ---------------------------------------------------------------------- */
ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
@ -76,7 +75,9 @@ void ComputePEAtom::compute_peratom()
{
int i;
invoked |= INVOKED_PERATOM;
invoked_peratom = update->ntimestep;
if (update->eflag_atom != invoked_peratom)
error->all("Per-atom energy was not tallied on needed timestep");
// grow local energy array if necessary