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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.cpp
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@ -15,6 +15,7 @@
#include "string.h"
#include "compute_pe.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "pair.h"
#include "bond.h"
@ -28,8 +29,6 @@
using namespace LAMMPS_NS;
#define INVOKED_SCALAR 1
/* ---------------------------------------------------------------------- */
ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
@ -73,7 +72,9 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
double ComputePE::compute_scalar()
{
invoked |= INVOKED_SCALAR;
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all("Energy was not tallied on needed timestep");
double one = 0.0;
if (pairflag && force->pair)