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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7184 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-10-24 20:28:02 +00:00
parent 11806a92a1
commit c6bbdcfbf2
71 changed files with 279 additions and 190 deletions
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9
src/improper.cpp
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@ -14,6 +14,7 @@
#include "math.h"
#include "improper.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include "error.h"
@ -76,12 +77,12 @@ void Improper::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatom) {
maxeatom = atom->nmax;
memory->destroy(eatom);
memory->create(eatom,maxeatom,"bond:eatom");
memory->create(eatom,comm->nthreads*maxeatom,"bond:eatom");
}
if (vflag_atom && atom->nmax > maxvatom) {
maxvatom = atom->nmax;
memory->destroy(vatom);
memory->create(vatom,maxvatom,6,"bond:vatom");
memory->create(vatom,comm->nthreads*maxvatom,6,"bond:vatom");
}
// zero accumulators
@ -236,7 +237,7 @@ void Improper::ev_tally(int i1, int i2, int i3, int i4,
double Improper::memory_usage()
{
double bytes = maxeatom * sizeof(double);
bytes += maxvatom*6 * sizeof(double);
double bytes = comm->nthreads*maxeatom * sizeof(double);
bytes += comm->nthreads*maxvatom*6 * sizeof(double);
return bytes;
}