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Re: Help to create procgrop file for parallel runs with FF on Ubuntu 10

Alex Granovsky
gran@classic.chem.msu.su


Hi,

the simplest way is to use MPICH (note not MPICH2, these two are very different things) version of Firefly.

Assume you have installed Firefly in /home/gordon/firefly directory,
and your input file is /home/gordon/test.inp

Create the file with the name "procgrp" that contains the only string:

local 1

Assume it is also in /home/gordon directory

Then, run Firefly as follows:

/home/gordon/firefly/firefly -r -f -p -stdext -i /home/gordon/test.inp -o /home/gordon/test.out -ex /home/gordon/firefly -t /tmp/scratch/test -p4pg /home/gordon/procgrp &

Basically, this will do the trick.

And yes, read the documents you have mentioned for the explanation of command line options.

Regards,
Alex



On Mon May 24 '10 3:00pm, Gordon wrote
--------------------------------------
>Dear forum followers,

>I am a windows user whom has very recently switched to Ubuntu 10 (and knows little about LINUX/UNIX), and am struggling to get FF running parallel jobs on a single node with 2 CPUs (serial jobs are working).  What I have found on this forum indicates I need to download the MPICH package (done), install it (not sure how) and create a procgrop file (not done, not sure how) to tell FF I want to run a parallel job (i.e. -np 2).

>The following links are typically supplied on this forum in order to proceed:
1) http://classic.chem.msu.su/gran/gamess/linux_mpich.html
and
2) http://classic.chem.msu.su/gran/gamess/comm_line.html
and it has been mentioned several time one needs to create a "progrop" file with little further elaboration.

>If anyone reading this has previously managed to install MPICH2 (the current release) AND created a procgrop file in LINUX to be able to run FF in parallel AND is willing to help someone who has essentially zero experience with UNIX/LINUX, please feel free to offer suggestions for getting started, web resources etc.  I am happy to slowly figure things out myself, but I have many other responsibilities, so any help in avoiding re-creating the wheel would be extremely appreciated, so I don't waste time I do not have.

>I realise this may be so basic it doesn't deserve attention here, in which case feel free to contact me directly at my email address.

>At the end of the day, I just need FF running in parallel, but am willing to learn how to make it happen.

>Cheers,
>Gordon  


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