CCL:Multiprocessor scheduling G98/Linda on a Linux cluster (fwd)
eugen at leitl.org
Fri Mar 21 07:18:25 PST 2003
---------- Forwarded message ----------
Date: Fri, 21 Mar 2003 09:18:15 -0500
From: Robert Swofford <swofford at wfu.edu>
To: CCL Listserv <chemistry at ccl.net>
Subject: CCL:Multiprocessor scheduling G98/Linda on a Linux cluster
We have a new Beowulf cluster and have recently installed Gaussian98 with the
Linda parallel-processing utilities. If I understand correctly, the installed
version of G98 (g98L?) recognizes when it's running on a cluster, and if
requested, will execute the parallelized sections of the code on multiple
processors. I see in the Link 0 section of the g98 input a variable, %NProc=N,
which requests multiple processors (it's also available in default.route).
What I don't understand is how the batch scheduler sets aside the needed
processors and identifies them to g98. We are running the portable batch
scheduler (OpenPBS) with the Maui scheduler instead of the default OpenPBS
FIFO scehduler. Do I just tell PBS the number of nodes to reserve? I can't see
how that information gets from the scheduler to g98. Please respond off-list,
and I will summarize for the list.
Can someone who is running g98/Linda on a similar system share with me your
batch script and perhaps clear up my confusion? I hesitate to dig into the
code when I know that others have figured this out!
Thanks in advance for your help!
Robert L. Swofford
Professor of Chemistry
Wake Forest University
Winston-Salem, NC 27109-7486
swofford at wfu.edu
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