[gmx-developers] Problem with qmmm and mpi combo (4.0.5)

[Ake Sandgren]

Hi!

When building gromacs 4.0.5 for qmmm and mpi something goes wrong
(unless its in the input data of course :-)

For the input data I'm using (from a user of ours) i have the following
problem:
In qmmm.c update_QMMMrec the gmx_sumi in the parallel excecution part
have inconsistent values in md->nr, i.e. not the same on process 0 and
process 1. (Causing a problem in the Allreduce)

Also fr->QMMMlist_sr.nri is different between processes.

What might be the cause of this? Input data error or bug in the code?

I've been trying to backtrace this but it's now friday afternoon and i'm
giving up :-(

-- 
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se