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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7266 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-12-01 17:21:19 +00:00
parent 57a20c2706
commit 8c372f6c41
18 changed files with 271 additions and 169 deletions
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43
src/verlet.cpp
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@ -62,6 +62,11 @@ void Verlet::init()
ev_setup();
// detect if fix omp is present for clearing force arrays
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
@ -306,49 +311,27 @@ void Verlet::cleanup()
void Verlet::force_clear()
{
if (external_force_clear) return;
int i;
if (external_force_clear) return;
// clear force on all particles
// if either newton flag is set, also include ghosts
// when using threads always clear all forces.
if (neighbor->includegroup == 0) {
int nall;
if (force->newton) nall = atom->nlocal + atom->nghost;
else nall = atom->nlocal;
int ntot = nall * comm->nthreads;
double **f = atom->f;
for (i = 0; i < ntot; i++) {
f[i][0] = 0.0;
f[i][1] = 0.0;
f[i][2] = 0.0;
}
if (torqueflag) {
double **torque = atom->torque;
for (i = 0; i < nall; i++) {
torque[i][0] = 0.0;
torque[i][1] = 0.0;
torque[i][2] = 0.0;
}
}
size_t nbytes = sizeof(double) * nall;
if (erforceflag) {
double *erforce = atom->erforce;
for (i = 0; i < nall; i++) erforce[i] = 0.0;
}
if (e_flag) {
double *de = atom->de;
for (i = 0; i < nall; i++) de[i] = 0.0;
}
if (rho_flag) {
double *drho = atom->drho;
for (i = 0; i < nall; i++) drho[i] = 0.0;
}
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);
// neighbor includegroup flag is set
// clear force only on initial nfirst particles