[gmx-developers] BUG appears with intel-compilers

[H.J.Risselada]

Dear GMX-users/devolopers,

I noticed a fatal bug in gromacs versions 3.3 (>3.3)
When this version is compiled by intel-compilers and 
mpiecex
as a message passing interface (like the standard setup on 
the SARA, grid clusters) it remains in a "segfault" IN ANY 
CASE as soon as the non-bonded c.q bonded force routines 
are touched. When GNU compilers and mpirun are used 
however this problem disappears. All older versions work 
smoothly on the same tpr files in any case.

Although this bug can be avoided, using GNU compilers on 
intel processors will lose some computational efficiency.
Didn't feel brave enough yet myself, to track down an 
architecture dependend bug in the dark woods of the 
non-bonded force routine ;)

greetings

Jelger