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Merge pull request #1556 from lammps/bug-maxexchange

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more robust version of atom exchange size
This commit is contained in:
Axel Kohlmeyer
2019-07-30 17:09:18 -04:00
committed by GitHub
parent e3b1673c8c 3548551479
commit 11a3fd6ce4
21 changed files with 186 additions and 89 deletions
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16
src/fix_neigh_history.cpp
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@ -40,6 +40,7 @@ FixNeighHistory::FixNeighHistory(LAMMPS *lmp, int narg, char **arg) :
restart_peratom = 1;
create_attribute = 1;
maxexchange_dynamic = 1;
newton_pair = force->newton_pair;
@ -294,11 +295,11 @@ void FixNeighHistory::pre_exchange_onesided()
}
// set maxpartner = max # of partners of any owned atom
// bump up comm->maxexchange_fix if necessary
// maxexchange = max # of values for any Comm::exchange() atom
maxpartner = 0;
for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
maxexchange = (dnum+1)*maxpartner + 1;
// zero npartner values from previous nlocal_neigh to current nlocal
@ -422,11 +423,11 @@ void FixNeighHistory::pre_exchange_newton()
comm->reverse_comm_fix_variable(this);
// set maxpartner = max # of partners of any owned atom
// bump up comm->maxexchange_fix if necessary
// maxexchange = max # of values for any Comm::exchange() atom
maxpartner = 0;
for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
maxexchange = (dnum+1)*maxpartner + 1;
// zero npartner values from previous nlocal_neigh to current nlocal
@ -529,11 +530,11 @@ void FixNeighHistory::pre_exchange_no_newton()
}
// set maxpartner = max # of partners of any owned atom
// bump up comm->maxexchange_fix if necessary
// maxexchange = max # of values for any Comm::exchange() atom
maxpartner = 0;
for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
maxexchange = (dnum+1)*maxpartner + 1;
// zero npartner values from previous nlocal_neigh to current nlocal
@ -794,9 +795,6 @@ void FixNeighHistory::unpack_reverse_comm(int n, int *list, double *buf)
int FixNeighHistory::pack_exchange(int i, double *buf)
{
// NOTE: how do I know comm buf is big enough if extreme # of touching neighs
// Comm::BUFEXTRA may need to be increased
int m = 0;
buf[m++] = npartner[i];
for (int n = 0; n < npartner[i]; n++) {