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working with exchange

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This commit is contained in:
draneyj
2024-09-13 21:19:48 -04:00
parent 0d151b948f
commit ee50ee2a9b
1 changed files with 12 additions and 10 deletions
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22
src/MC/fix_hmc.cpp
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@ -67,7 +67,7 @@ FixHMC::FixHMC(LAMMPS *lmp, int narg, char **arg) :
stored_dorient(nullptr), fix_rigid(nullptr), random(nullptr), random_equal(nullptr),
rev_comm(nullptr), eatom(nullptr), eatomptr(nullptr), eglobal(nullptr), eglobalptr(nullptr),
vglobal(nullptr), vglobalptr(nullptr), vatom(nullptr), vatomptr(nullptr), pe(nullptr),
ke(nullptr), peatom(nullptr), press(nullptr), pressatom(nullptr)
ke(nullptr), peatom(nullptr), press(nullptr), pressatom(nullptr), buf_store(nullptr)
{
// set some defaults
@ -518,6 +518,11 @@ void FixHMC::setup(int vflag)
update->eflag_global = update->ntimestep;
PE = pe->compute_scalar();
KE = ke->compute_scalar();
maxstore = BUFEXTRA;
bufextra = BUFEXTRA;
memory->destroy(buf_store);
memory->create(buf_store, maxstore + bufextra, "fix_hmc:buf_store");
save_current_state();
// Activate potential energy and other necessary calculations:
@ -535,9 +540,6 @@ void FixHMC::setup(int vflag)
maxexchange = maxexchange_atom + maxexchange_fix;
bufextra = maxexchange + BUFEXTRA;
maxstore = 1024;
memory->destroy(buf_store);
memory->grow(buf_store, maxstore, "fix_hmc:store_buf");
}
}
@ -641,13 +643,13 @@ void FixHMC::grow_store(int n, int flag)
if (flag == 0) {
maxstore = static_cast<int>(BUFFACTOR * n);
memory->destroy(buf_store);
memory->create(buf_store, maxstore + bufextra, "comm:buf_store");
memory->create(buf_store, maxstore + bufextra, "fix_hmc:buf_store");
} else if (flag == 1) {
maxstore = static_cast<int>(BUFFACTOR * n);
memory->grow(buf_store, maxstore + bufextra, "comm:buf_store");
memory->grow(buf_store, maxstore + bufextra, "fix_hmc:buf_store");
} else {
memory->destroy(buf_store);
memory->grow(buf_store, maxstore + bufextra, "comm:buf_store");
memory->grow(buf_store, maxstore + bufextra, "fix_hmc:buf_store");
}
}
@ -664,11 +666,11 @@ void FixHMC::save_current_state()
int reallocate_peratoms = false;
AtomVec *avec = atom->avec;
current_peratom = atom->peratom;
int nsend = 0;
nstore = 0;
for (int i = 0; i < nlocal; i++) {
if (nsend > maxstore) grow_store(nsend, 1);
nsend += avec->pack_exchange(i, &buf_store[nsend]);
if (nstore > maxstore) grow_store(nstore, 1);
nstore += avec->pack_exchange(i, &buf_store[nstore]);
}
// Save global energy terms: