[gmx-users] Re: Re.PME

David van der Spoel spoel at xray.bmc.uu.se
Thu Dec 19 11:48:56 CET 2002

On Wed, 2002-12-18 at 20:28, Juntao Guo wrote:
> Hi, David,
> I re-installed both fftw and Gromacs on another Linux machine. The type of the 
> hardware is i686. Processor is AMD Athlon(tm) MP2000+. I still experienced the 
> same problem. As you suggested, I used the locate command to check the fftw.
> Here is what I got: 
> "/usr/share/susehelp/meta/Manuals/Productivity/fftw.desktop"
> The following is what the two rpms installed. Could you please take a look at 
> it to see if it is indeed the problem of FFTW? Thank you very much.
> Juntao
> /usr/local/lib/libfftw.so.2
Yes this is the problem. You compile with your ownb version  and run
with another. Youcan do two things:
setenv LD_LIBRARY_PATH path-to-your-ffts
before your run mdrun, or (put it in /etc/ld.so.conf)

remove your own FFTW and recompile with the standard version, however
that will probably be double precision only, so gromacs will have to be
double too and be a lot slower.
Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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