Project

General

Profile

Bug #261

type 2 bonds with all-angle conversion makes grompp freeze

Added by Orsolya Gereben 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

Version 4.0.2 on Intel(R) Xeon(R) CPU E5345 @ 2.33GHz and
version 3.3.3 on AMD Athlon(tm) MP 2600+.
If the bond type 2 (G96 bond) is used for those bonds which are defining the sides of the angles (angle type either 1 or 2) and trying to convert all bonds and angles with grompp using constraints = all-angles, then after line output "turning all bonds and angles into constraints...
" grompp freezes. If the bond type is changed to 1, then it works properly. If bond type 2 is used with all-bonds, then it also works properly. Tested with several system, including the demos supplied with GROMACS.

History

#1 Updated by Berk Hess almost 11 years ago

I fixed the bug for 4.0.3.
The patch diff is below.

Berk

RCS file: /home/gmx/cvs/gmx/src/kernel/topshake.c,v
retrieving revision 1.28.2.1
diff r1.28.2.1 topshake.c
127c127
< for(ftype_a = 0; (ftype_a < F_NRE); ftype_a++) {
--

for(ftype_a = 0; (bonds->nr > 0 && ftype_a < F_NRE); ftype_a++) {

Also available in: Atom PDF