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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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32
src/min.cpp
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@ -24,6 +24,7 @@
#include "string.h"
#include "min.h"
#include "atom.h"
#include "atom_vec.h"
#include "domain.h"
#include "comm.h"
#include "update.h"
@ -139,17 +140,11 @@ void Min::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;
// allow pair and Kspace compute() to be turned off via modify flags
@ -540,7 +535,7 @@ double Min::energy_force(int resetflag)
/* ----------------------------------------------------------------------
clear force on own & ghost atoms
setup and clear other arrays as needed
clear other arrays as needed
------------------------------------------------------------------------- */
void Min::force_clear()
@ -548,20 +543,15 @@ void Min::force_clear()
if (external_force_clear) return;
// clear global force array
// nall includes ghosts only if either newton flag is set
// if either newton flag is set, also include ghosts
int nall;
if (force->newton) nall = atom->nlocal + atom->nghost;
else nall = atom->nlocal;
size_t nbytes = sizeof(double) * nall;
size_t nbytes = sizeof(double) * atom->nlocal;
if (force->newton) nbytes += sizeof(double) * atom->nghost;
if (nbytes) {
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);
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);
}
}