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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7866 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-02-29 21:12:02 +00:00
parent 3c613c4cf4
commit 65aa4f9de4
4 changed files with 40 additions and 5 deletions
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29
src/REPLICA/verlet_split.cpp
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@ -222,6 +222,32 @@ void VerletSplit::init()
Verlet::init();
}
/* ----------------------------------------------------------------------
setup before run
servant partition only sets up KSpace calculation
------------------------------------------------------------------------- */
void VerletSplit::setup()
{
if (comm->me == 0 && screen) fprintf(screen,"Setting up run ...\n");
if (!master) force->kspace->setup();
else Verlet::setup();
}
/* ----------------------------------------------------------------------
setup without output
flag = 0 = just force calculation
flag = 1 = reneighbor and force calculation
servant partition only sets up KSpace calculation
------------------------------------------------------------------------- */
void VerletSplit::setup_minimal(int flag)
{
if (!master) force->kspace->setup();
else Verlet::setup_minimal(flag);
}
/* ----------------------------------------------------------------------
run for N steps
master partition does everything but Kspace
@ -419,8 +445,11 @@ void VerletSplit::rk_setup()
// KSpace procs need to acquire ghost atoms and map all their atoms
// map_clear() call is in lieu of comm->exchange() which performs map_clear
// borders() call acquires ghost atoms and maps them
// NOTE: don't atom coords need to be communicated here before borders() ??
// could do this by calling r2k_comm() here and not again from run()
if (tip4p_flag) {
//r2k_comm();
MPI_Gatherv(atom->type,n,MPI_INT,atom->type,qsize,qdisp,MPI_INT,0,block);
MPI_Gatherv(atom->tag,n,MPI_INT,atom->tag,qsize,qdisp,MPI_INT,0,block);
if (!master) {