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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1272 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-01-02 19:24:46 +00:00
parent 428ca84042
commit b2e9f7dc10
145 changed files with 2801 additions and 2615 deletions
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8
src/compute_pe.cpp
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@ -28,6 +28,8 @@
using namespace LAMMPS_NS;
#define INVOKED_SCALAR 1
/* ---------------------------------------------------------------------- */
ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
@ -62,7 +64,7 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
// settings
scalar_flag = 1;
extensive = 1;
extscalar = 1;
peflag = 1;
timeflag = 1;
}
@ -71,9 +73,9 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
double ComputePE::compute_scalar()
{
invoked = 1;
double one = 0.0;
invoked |= INVOKED_SCALAR;
double one = 0.0;
if (pairflag && force->pair)
one += force->pair->eng_vdwl + force->pair->eng_coul;