[gmx-users] Gromacs 3.2.1 Lam 7.1.1 fftw 2.1.5

[Avell Diroll]

There's (at least) 2 ways to achieve that on Rocks 3.3 :

- install gromacs in a NFS shared directory (either your home directory 
or one you specify), you can argue that would unnecessarily charge the 
network,
 but it is barely noticeable on a gigabit lan.

- build your own rpms from your custom compilation, and then place them 
in the installation directory of Rocks (there's also a xml file to 
update if I remember well).
An easy way to build  your own rpms is to begin with the .spec files 
provided with the gromacs source distribution. (I have made some for our 
Rocks 3.3 cluster here,
i can send them if you want ... just have to figure where I did store 
them ... )

Hope that helped


Krewson, Tom wrote:

>I agree,
> I was able to compile from scratch fftw and gromacs on the head node. Compiling gives you alot of control you don't have with RPMs.....but if you compile on the head node what would be the best way to get your compute nodes to automatically rebuild the gromacs series when the compute nodes need rebuilding. Running make and make install with ./configure flags is just to much for many nodes.
>Thanks.
>
>
>-----Original Message-----
>From: David [mailto:spoel at xray.bmc.uu.se]
>Sent: Tuesday, April 26, 2005 11:03 AM
>To: Discussion list for GROMACS users
>Subject: Re: [gmx-users] Gromacs 3.2.1 Lam 7.1.1 fftw 2.1.5
>
>
>On Tue, 2005-04-26 at 10:12 -0400, Krewson, Tom wrote:
>  
>
>>I have not been able to get fftw-mpi-2.1.3 to install on rocks 3.3 with
>>lam 7.x with without using --nodeps as it does not find lam. Does anyone
>>know if using fftw 2.1.3-mpi with --nodeps works with gromacs-mpi-3.2.1,
>>fftw-2.1.3 and lam 7.1.1? I am suspicious of using --nodeps....it just
>>seems like it could cause problems.
>>    
>>
>
>Compile everything from scratch. It will save yuo a lot of trouble.
>
>  
>
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