[gmx-users] Compiling on Opteron

Pierfrancesco Zuccato p.zuccato at exadron.com
Tue Jul 20 11:07:59 CEST 2004

If you use SuSE 9.1 prof. you find a 64 bit precompiled version of FFTW 
(also for MPI) and all the relevant pieces of code.
However, I suppose that you cannot use the binary RPMs on your distribution.
I would suggest to try using the source RPMs (which I imagine you can 
download from SuSE) and rebuilding them.
With SuSE I was able to compile Gromacs quite trivially on my machines. 
For the time beign, I've had no time to optimize the flags, etc. but it 
seems to work fine, albeit a little slow. I'm sure that it can perform 
much better with a little of work.
I'm currently setting up a cluster, but as soon as I finish this task, 
I'll go back on Gromacs on the Opteron.

Pim Schravendijk wrote:

>>We have a new 30 processor Opteron cluster running RedHat Enterprise 
>>Ed. 3 Linux that I am trying to compile GROMACS on.  My first problem 
>>is with the installation of FFTW.  The configure doesn't recognize 
>>the CPU type.  I am very new to this environment and so I'm not sure 
>>if I should be setting some special options or trying to edit the 
>>configure file.  Does anyone have suggestions?
>>My next step will then be to compile GROMACS and my search of the 
>>list archives doesn't reveal any particular discussions relative to 
>>the Opteron though I do note that people have been successful at 
>>getting it to run.
>>Thanks in advance for any help you can provide.
>>Amil Anderson
>>Chemistry Department
>>Wittenberg University
>>Springfield, OH 45501
>As far as I remember there were at least some who managed to install it on 
>opteron, my problem was that I couldn't get full performance from it 
>(almost half of the precompiled binary), some installation parameters must 
>have been wrong here. You can try to use the compiled i386 binary it 
>should be able to run. FFTW install was no problem for me, did you use the 
>latest 2.1.5 fftw (or maybe there is an even newer one)?
>Pim Schravendijk - PhD Student
>Max Planck Institute for Polymer Research
>gmx-users mailing list
>gmx-users at gromacs.org
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Pierfrancesco Zuccato

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  EXADRON, a division of Eurotech Spa
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