Building a PC to run Molpro

Dave Moore dtmoore at
Mon Jul 9 15:40:30 BST 2001

Hash: SHA1


	Below is a summary of what I know from my own experience building
MOLPRO-tailored PC platforms.  I think it would be great if the
MOLPRO community could make available lists of hardware components
from their PC-platforms, but I don't know if is strictly ethical to
put on the MOLPRO mailing-list ... I wouldn't want the MOLPRO team to
get in legal trouble for "endorsing" specific hardware manufacturers.
 I would be happy to exchange private emails with interested parties

	1)  AMD is the better choice for number crunching in general .. this
seems to hold true for MOLPRO as well
	2)  You pretty much have to use SCSI drives (10K RPM are best) to
avoid I/O bottlenecks ... buying the memory-direct package may also
be an option, although I do not have any experience with this
	3)  There is at least one motherboard/chipset combination (ASUS 7A +
VIA Apollo 133) that cannot handle the I/O bandwidth from MOLPRO with
an Athlon/SCSI system as above ... this is an extrememly frustrating
problem when you encounter it, because MOLPRO will have
non-reproducible "numerical errors" for no apparent reason.  We are
in the process of testing another ASUS motherboard with a different
chipset, and everything seems to be fine ... a MOLPRO job that used
to crash somewhere between 1 and 16 hours has been running for over a
week now with no problems.

	Hope this helps .. feel free to ask any other questions.

Dave Moore
Chemistry Dept.
Univ. of North Carolina at Chapel Hill

- -----Original Message-----
From: owner-molprouser at
[mailto:owner-molprouser at]On Behalf Of Wheeler, Dr
Sent: Sunday, July 08, 2001 3:51 PM
To: 'molpro-user at'
Subject: Building a PC to run Molpro

Dear Molpro Users,
I am a new Molpro user and I wish to build a PC specifically to run
calculations on.  I was wondering if anyone could offer any advice as
what hardware they use Pentium vs AMD and any other useful tips??

Thank you in advance,

Martyn Wheeler

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