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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12069 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-06-04 20:52:04 +00:00
parent 88a3f9d326
commit 1f667449d1
15 changed files with 172 additions and 159 deletions
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33
src/respa.cpp
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@ -20,6 +20,7 @@
#include "respa.h"
#include "neighbor.h"
#include "atom.h"
#include "atom_vec.h"
#include "domain.h"
#include "comm.h"
#include "force.h"
@ -283,17 +284,11 @@ void Respa::init()
int ifix = modify->find_fix("package_omp");
if (ifix >= 0) external_force_clear = 1;
// set flags for what arrays to clear in force_clear()
// need to clear additionals arrays if they exist
// set flags for arrays to clear in force_clear()
torqueflag = 0;
torqueflag = extraflag = 0;
if (atom->torque_flag) torqueflag = 1;
erforceflag = 0;
if (atom->erforce_flag) erforceflag = 1;
e_flag = 0;
if (atom->e_flag) e_flag = 1;
rho_flag = 0;
if (atom->rho_flag) rho_flag = 1;
if (atom->avec->forceclearflag) extraflag = 1;
// step[] = timestep for each level
@ -626,6 +621,7 @@ void Respa::recurse(int ilevel)
/* ----------------------------------------------------------------------
clear force on own & ghost atoms
clear other arrays as needed
------------------------------------------------------------------------- */
void Respa::force_clear(int newtonflag)
@ -633,20 +629,15 @@ void Respa::force_clear(int newtonflag)
if (external_force_clear) return;
// clear global force array
// nall includes ghosts only if newton flag is set
// if either newton flag is set, also include ghosts
int nall;
if (newtonflag) nall = atom->nlocal + atom->nghost;
else nall = atom->nlocal;
size_t nbytes = sizeof(double) * atom->nlocal;
if (force->newton) nbytes += sizeof(double) * atom->nghost;
size_t nbytes = sizeof(double) * nall;
if (nbytes > 0 ) {
memset(&(atom->f[0][0]),0,3*nbytes);
if (torqueflag) memset(&(atom->torque[0][0]),0,3*nbytes);
if (erforceflag) memset(&(atom->erforce[0]), 0, nbytes);
if (e_flag) memset(&(atom->de[0]), 0, nbytes);
if (rho_flag) memset(&(atom->drho[0]), 0, nbytes);
if (nbytes) {
memset(&atom->f[0][0],0,3*nbytes);
if (torqueflag) memset(&atom->torque[0][0],0,3*nbytes);
if (extraflag) atom->avec->force_clear(0,nbytes);
}
}