[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:
> 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.
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.
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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