AMBER Archive (2006)

Subject: RE: AMBER: compiling amber9

From: nadiav_at_soton.ac.uk
Date: Tue Jul 04 2006 - 09:31:02 CDT

Hi,

Thank you very much for your advice.
I will try your suggestions.

Regards,

Nadia Vahdati

Quoting Ross Walker <ross_at_rosswalker.co.uk>:

> Hi Nadia,
>
> > I have successfully compiled amber 9 on Red-hat linux machine
> > in 32-bit,
> > however compiling amber9 on opterons in 64-bit has not been
> > successful. We
> > have the latest version of pgf90 6.1-6 and tried the p7 flag
> > or p7-64 and
> > neither work. Compiling with no optimisation flags doesn't
> > work either.
>
> You don't define what "doesn't work" actually means so it is a little
> hard
> to help you out here. Although I will offer some advice. Testing of the
> Portland group compilers prior to the release of Amber 9 showed up a
> number
> of bugs in Portland's compiler when one selected 64 bit compilation on
> EM64T
> machines. This resulted in a number of the test cases failing with
> incorrect
> answers. The only workaround we could find for this was to force 32 bit
> compilation with the Portland group compilers. Thus if you start editing
> the
> config.h file to turn 64 bit compilation back on you should make sure you
> do
> this with the caveat that you know what you are doing and rigorously test
> the Amber installation. We are hoping that Portland group will fix the
> bugs
> in their compiler and so if you have the very latest compiler you could
> try
> it in 64 bit mode but I wouldn't hold out much hope.
>
> My advice on 64 bit machines is to obtain Intel Fortran Compiler v9.0.033
> (note the 033) this version I have tested on Intel P4-EM64T, AMD64 and
> Opteron and it works flawlessly and the executables pass all the tests.
> It
> also give code that is at least as fast as the Portland group or
> Pathscale
> compilers even on AMD Opteron chips ;-). The only thing to note is that
> for
> some strange reason Intel don't give you .033 by default, they only give
> you
> .031 which contains some compiler bugs. Hence after registering you need
> to
> go to premier.intel.com and download v9.0.033.
>
> If you can provide me with more error messages with regards to using
> PGF90
> above I can try and help some more.
>
> All the best
> Ross
>
>
>
> /\
> \/
> |\oss Walker
>
> | HPC Consultant and Staff Scientist |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on request |
>
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