Re: Problems with AMBER7 and Multiple Processors on SGI servers

From: Ian bates <>
Date: Fri 26 Apr 2002 11:17:52 -0400

Hi Vincent.
    We have a similar setup here at Guelph and I know how confusing it can be to set this up the first time. First make sure you have the latest message passing toolkit installed from SGI as well as array services. Both are available free from the sgi web site. Then compile with the
Machine.sgi_mpi. You might need to add the path to the MPI compiler to MACHINEFLAGS in Machine.sgi_mpi. I also just compiled sander with mpi support, since this was the only program from AMBER that I was planning on using with multiple processors. In order to run the job make sure
array services is running and type mpirun -np 4 sander etc... and it should then use all four processors. You can assign as many or few processors as you want to each job using the -np flag.
Hope that helps.
-Ian Bates

Vincent BOSQUIER wrote:

> Hi,
> I have installed AMBER7 on a 4-processored SGI Origin200 server and I have a big problem : the program only runs on 1 processor. The MACHINE file that I linked to compile the software is src/Machines/Machine.sgi. As I understood the manual, it was the right MACHINE file for my system.
> Can you tell me which files and environnment variables I should verify to make it run normally on all the processors that are available on my server?
> Thanks in advance for your help.
> Vincent.
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Received on Fri Apr 26 2002 - 08:17:52 PDT
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