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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5718 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-02-22 22:41:12 +00:00
parent a21e59fa7e
commit 2bd4074d8c
8 changed files with 24 additions and 18 deletions
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src/USER-EFF/compute_ke_eff.cpp
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@ -16,6 +16,7 @@
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "compute_ke_eff.h"
#include "atom.h"
#include "update.h"
@ -70,7 +71,7 @@ double ComputeKEEff::compute_scalar()
if (mask[i] & groupbit) {
ke += mass[type[i]]*(v[i][0]*v[i][0] + v[i][1]*v[i][1] +
v[i][2]*v[i][2]);
if (abs(spin[i])==1) ke += 0.75*mass[type[i]]*ervel[i]*ervel[i];
if (fabs(spin[i])==1) ke += 0.75*mass[type[i]]*ervel[i]*ervel[i];
}
}