[gmx-users] Compiling on Opteron
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.
>>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
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