MOLPRO >2GB RAM on IA32/Linux?

Gershom (Jan M.L.) Martin comartin at wicc.weizmann.ac.il
Sun Jan 25 21:00:28 GMT 2004


Greetings:

SHORT VERSUON: Can MOLPRO use more than 2GB of RAM on a 
P4 or Xeon machine running Linux?

LONG VERSION:

We are running MOLPRO on a cluster of dual Xeon machines running RedHat 8
with updated kernels.

Even on the 4GB machines, the most memory I can get with a stock kernel
is -m 253700000 (1936 MB) for a single-CPU job, and
-m 194600000 (1485 MB) for a dual-CPU job.

Upon downloading kernel 2.4.24 from kernel.org and applying Andrea
Arcangeli's "3.5GB user space" patch

http://ftp.kernel.org/pub/linux/kernel/people/andrea/kernels/v2.4/2.4.23aa1/00_3.5G-address-space-5                                               

I can now get -m 268200000 (2046 MB) in both single-and dual-CPU jobs.
The largest continguous memory segment available is a bit more than 2.5 GB
(due to the obnoxious Linux 7.3/8/9 habit of loading shared object libraries
at the 1 GB mark --- you can see them by 'cat /proc/<processid>/maps) ---
this can be increased a bit further by going to kernel 2.6 with Andrew
Morton's "mm" patches (which include a separate 4GB/4GB user/kernel 
space patch), and with a lot more doing (somehow forcing the shared object
libraries to load at lower addresses --- ideas anybody?) this can probably
be pushed over the 3 GB mark.

My question is now: is the P4/Linux version of MOLPRO capable at all of 
handling memory spaces larger than 2GB? Or is this intrinsically off the
menu?

Many thanks in advance
Jan Martin
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Prof. Gershom (Jan M.L.) Martin      Computational Quantum Chemistry
    Department of Organic Chemistry / Kimmelman Building, Room 252
     Weizmann Institute of Science / IL-76100 Rechovot / ISRAEL
Email:       comartin at wicc.weizmann.ac.il      Phone: +972(8)9342533
Web site:  http://theochem.weizmann.ac.il/       FAX: +972(8)9344142
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