[gmx-developers] gmx 3.1.4 and gcc 3.2.1

Bert de Groot bgroot at gwdg.de
Tue Apr 1 11:23:44 CEST 2003


When compiling gmx3.1.4 on an PIII linux box running suse8.0 with a 
custom-installed gcc3.2.1, mdrun generates NaN's after a few steps. 
Only after turning off  optimisations (so -O0 instead of the default -O6), 
or using the original compiler (gcc 2.95.3) it runs fine again. 
Anyone else experienced this problem? I can't rule out that it's a 
problem specific to this setup (gcc 2.95.3 based linux distro updated to 
gcc 3.2.1), but if it's a more general problem with the newer gcc versions
I guess it should be tracked down.



Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de

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