[gmx-developers] compiling parallel on amd64

[Florian Haberl]

Hi,

On Thursday 17 November 2005 12:30, David van der Spoel wrote:
> On Thu, 2005-11-17 at 11:09 +0000, Julie Harold wrote:
> > Hi,
> >
> > can anyone tell me the right flags for compiling parallel gromacs on
> > amd64.  We have pgi compilers, fftw-2.1.5, and need it to be 64 bit.
>
> Do yourself a favor and use gcc. Less hassle and faster code. The one
> thing you don't mention is which gromacs version. For 3.3 you want to
> use fftw 3.0.1

David you mentioned to use fftw 3.0.1 with 3.3, is there now a buildin wrapper 
for enabling parallel mpi runs with fftw, cause fftw.org say only fftw 2.1.* 
will run with mpi?
And as always how much speed improvment is this (2.1* vs 3.*)?


>
> > thanks,
> >
> > Julie

Greetings,

Florian

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 Florian Haberl                             Universitaet Erlangen/Nuernberg
 Computer-Chemie-Centrum     Naegelsbachstr. 25, D-91052 Erlangen
 
 Mailto: florian.haberl AT chemie.uni-erlangen.de
 
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