Subject: Summary -> G98 + Linda under Linux

From: Reinaldo Pis Diez <[email-masked]>
Date: Fri, 18 Feb 2000 09:58:22 -0300

Dear ccl'ers,

Some days ago I sent a mail to the list asking about how to run g98 under
the linda environment on pentium/linux platforms. 

I wish to thank Doug Fox from Gaussian who sent the correct answer which
is appended below. Now I have g98 running under Linda on a couple of
pentium/linux boxes.

		Regards to all,

						Reinaldo

************************Doug's mail*********************************** 

The G98 binary distribution for Linux has G98 compiled with Linda but
as you noted you need to get Linda from either Gaussian or SCA.  There is
a demo version which SCA makes available which you can use to test this
and they have gotten it on the RedHat 6.1 distribution.  I presume this is
what you have been playing with.

   The best plan is to have Linda and G98 on one machine and mount it on
the other nodes via NFS and either make it look the same, i.e. /usr/local/g98
on all machines, or at least put in links so that it can be addressed
the same way.  Set up your .cshrc file so that the G98 and Linda runtime
environments are defined when links are started via rsh.  You should also
define GAUSS_SCRDIR so that it points to a local disk on each machine to
avoid making NFS disk traffic the limiting resource.  The checkpoint and
RWF will only be accessed on the master node but each worker will create a
Gau_xxx.scr file on its local scratch directory.

    Finally, you need to start g98 with the script g98/bsd/g98l which amends
the GAUSS_EXEDIR environment variable so find the Linda version of links.

    This approach is best suited to HF and DFT where disk I/O is minimal.
MP2 energy and gradient also works well but higher order methods are generally
bound by disk I/O to the RWF file for the MO integrals.

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