Project

General

Profile

Bug #270

Inconsistent incrementation of atomic numbers with glatnr in warning about 1-4 interactions past table dimensions

Added by Mark Abraham almost 11 years ago. Updated almost 11 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

In do_listed_vdw_q in src/gmxlib/nonbonded.c, the warning for 1-4 interactions outside the table dimensions calls glatnr to get a global atomic number. That function in src/gmxlib/bondfree.c does the table lookup (if needed) and increments the number so it's an atomic number (1...N) rather than an index (0..N-1), and so does the DD version dd_glatnr in src/mdlib/domdec.c. However the result of glatnr is incremented again in the output of do_listed_vdw_q, which is erroneous.

To fix, I guess one can just remove the four instances of +1 after calls to glatnr in src/gmxlib/nonbonded.c.

History

#1 Updated by Mark Abraham almost 11 years ago

... and the debug fprintf statement for one of the pairs of calls to glatnr is missing a "\n" after "Ignored"

#2 Updated by Berk Hess almost 11 years ago

Fixed.

Berk

Also available in: Atom PDF