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Bug #2618

error resetting QM/MM neighbour list in case of QMMMscheme = Onion

Added by Gerrit Groenhof almost 2 years ago. Updated almost 2 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
simple
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Description

QMMM neigbourlists are only created if electrostatic embedding is requested (eQMMMscheme=normal). For mechanical embedding (eQMMMscheme=oniom), the usual neighour lists are used and no fr->QMMMlist is created. While for creating the lists there is a check for that, in the resetting, there is no such check.

TO fix it , add the check for eQMMMmethod in reset_neighbor_list()

OLD:

static void reset_neighbor_lists(t_forcerec *fr) {
int n, i;

if (fr->bQMMM)
    {
/* only reset the short-range nblist */
reset_nblist(fr->QMMMlist);
}

NEW

static void reset_neighbor_lists(t_forcerec *fr) {
int n, i;

if (fr->bQMMM && fr->qr->QMMMscheme != eQMMMschemeoniom)
    {
/* only reset the short-range nblist */
reset_nblist(fr->QMMMlist);
}

History

#1 Updated by Gerrit Groenhof almost 2 years ago

  • Status changed from New to Closed

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