[gmx-users] Gromacs 3.2.1 Lam 7.1.1 fftw 2.1.5
avelldiroll at yahoo.fr
Tue Apr 26 18:13:48 CEST 2005
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
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 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.
>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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