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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9002 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-10-25 15:35:14 +00:00
parent 13dd457ae7
commit 6dcb5fb23d
8 changed files with 88 additions and 125 deletions
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18
src/REPLICA/verlet_split.cpp
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@ -1,4 +1,4 @@
/* -------------------------------------------------------------------------
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
@ -32,6 +32,7 @@
#include "kspace.h"
#include "output.h"
#include "update.h"
#include "fix.h"
#include "modify.h"
#include "timer.h"
#include "memory.h"
@ -260,7 +261,8 @@ void VerletSplit::setup_minimal(int flag)
void VerletSplit::run(int n)
{
int nflag,ntimestep,sortflag;
bigint ntimestep;
int nflag,sortflag;
// sync both partitions before start timer
@ -272,6 +274,13 @@ void VerletSplit::run(int n)
rk_setup();
// check if OpenMP support fix defined
Fix *fix_omp;
int ifix = modify->find_fix("package_omp");
if (ifix < 0) fix_omp = NULL;
else fix_omp = modify->fix[ifix];
// flags for timestepping iterations
int n_post_integrate = modify->n_post_integrate;
@ -360,6 +369,11 @@ void VerletSplit::run(int n)
}
} else {
// run FixOMP as sole pre_force fix, if defined
if (fix_omp) fix_omp->pre_force(vflag);
if (force->kspace) {
timer->stamp();
force->kspace->compute(eflag,vflag);