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force arrays and alike are cleared in parallel when the omp package command is active.

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FixOMP does no longer need to be a friend.
This commit is contained in:
Axel Kohlmeyer
2011-10-12 22:20:00 -04:00
parent c9ca5dad37
commit 747ea72461
6 changed files with 25 additions and 6 deletions
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8
src/respa.cpp
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@ -277,6 +277,10 @@ void Respa::init()
ev_setup();
// detect if fix omp is present and will clear force arrays for us
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
@ -615,6 +619,8 @@ void Respa::recurse(int ilevel)
void Respa::force_clear(int newtonflag)
{
if (external_force_clear) return;
int i;
// clear global force array
@ -624,7 +630,7 @@ void Respa::force_clear(int newtonflag)
if (newtonflag) nall = atom->nlocal + atom->nghost;
else nall = atom->nlocal;
size_t nbytes = sizeof(double) * nall * comm->nthreads;
size_t nbytes = sizeof(double) * nall;
memset(&(atom->f[0][0]),0,3*nbytes);
if (torqueflag) memset(&(atom->torque[0][0]),0,3*nbytes);