Molpro2000.1 on Linux

Jyh-Shyong Ho c00jsh00 at
Sun Jun 17 00:58:30 BST 2001

Dear Dr. Moore,

Thanks for your information, I'll try again. My Athlon system uses one
hard disk,
so if my Molpro runs well ( I hope), I'll list the hardware components
my systm.
The first motherboard for dual Athlon CPU was released this month by
you can get more information from their www page: The
uses DDR registered ECC memory (you can order it from
a dimension different from most of motherboards, so it requres larger
and special
power supply.
Some PC hardware stores in Taiwan are selling the motherboard with the

and a power supply. In the near future there will be more motherboards
Athlon CPU available, considering the price and performance of the CPU,
is very
attractive to have a PC cluster consists of dual Athlon CPUs.

Best Regards

Jyh-Shyong Ho, PhD.
Research Scientist
National Center for High-Performance Computing
Hsinchu, Taiwan, ROC

dtmoore at wrote:

> Dear Dr. Ho,
> You can get up and running fairly quickly by making a symbolic link
> frrom bash to ksh using the following command (as root):
> ln -s /bin/bash /bin/ksh
> I have done that on my systems and it works fine.  Also, if you are
> using gcc, you need to be using gcc 2.95.2 or gcc 2.95.3 ... by
> redhat using a developmental version of gcc for some reason ... I
> it is 2.96 ... that version will not work properly for compiling
> MOLPRO.  The best option is to buy the Fortran compilers from the
> Portland group ( since MOLPRO is now starting to depend

> on FORTRAN 90 code which cannot be directly compiled by the gcc suite.

> As far as the Athlon processors are concerned, be very careful about
> the hardware that you buy ... I am currently having a lot of problems
> with hardware related MOLPRO crashes on my Athlon systems.  I think
> that I have narrowed it down to a problem with the motherboard, but I
> cannot be sure without doing some more testing ... it is still
> that is is the SCSI hardware instead.  Perhaps someone with a fully
> working Athlon-based MOLPRO platform would be willing to make a
> complete listing or their hardware available on this mailing-list ...
> think it might prove a valuable resource for new users who want to
> build a tailor-made MOLPRO box.
> Finally, I was not aware that it is possible to build dual-processor
> Athlon machines ... I would be very interested in any information you
> have about such systems .. in particular the companies that provide
> motherboards for such platforms.  I hope the information about is
> helpful,
> Dave Moore
> Chemistry Dept.
> Univ. of North Carolina
> Chapel Hill, NC USA
> Quoting Jyh-Shyong Ho <c00jsh00 at>:
> > Dear Molpro users,
> >
> > I set up a Linux system (AMD Athlon CPU with RedHat 7.1) a few weeks

> > ago, and I am trying to install Molpro2000.1 on this system without
> > success.
> > Is anyone running Molpro2000.1 on RedHat 7.1 Linux system?  I need
> > some
> > helps.
> >
> > I am able to run configure and create file CONFIG successfully,
> > however,
> >
> > my system has no ksh and I am not able to run applypatch, neither
> > I
> > make the Molpro executable. Any help will be appreciated.
> >
> > I am planning to set up a Linux PC with dual AMD athlon CPUs (SMP)
> > and testing Molpro on that system, is there anything I should know
> > advance?
> >
> > Best Regards
> >
> > Jyh-Shyong Ho, PhD.
> > Research Scientist
> > National Center for High-Performance Computing
> > hsinchu, Taiwan, ROC
> >
> >
> >

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