On Fri, Dec 11, 2009 at 8:04 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi Jason,
>
> For years on Kraken I have just always configured AMBER with pgf90 and then
> just told pmemd to use pgf90 and mpi. Then just edit the config.h file for
> pmemd and replace pgf90 with ftn since ftn is just a wrapper for pgf90. Of
> course the problem now is that we no longer support Portland group in the
> main AMBER configure script. Thus rather than making a specific crayxt5
But the configure script allows for gnu, intel, and pgi... has the pgi
simply fallen out of maintenance? If we don't support it, why's it
still there? (./configure pgi works just fine)
> option it would make more sense to make Portland group option for the
> standard amber configure script that uses pgf90. That way netcdf would be
> built with pgf90 and under pmemd it is just a renaming of pgf90 to ftn which
> we could add as a cray option.
cc, CC, and ftn can also be wrappers for gcc, g++, and gfortran as
well, as long as the environment is set to those (or even pathscale
compilers, but I know those have fallen out of service for amber). At
least that's what kraken's website leads me to believe (they say it
looks at your environment to determine which compilers the wrappers
invoke). In any case, if an application is to be built for running on
compute nodes, wouldn't we want netcdf to be built with the wrapper
rather than the "raw" compiler? I'm simply going based on the
instructions given on
http://www.nics.tennessee.edu/computing-resources/kraken/compiling .
Of course I'm not an expert and may be missing something completely...
Thanks!
Jason
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Fri Dec 11 2009 - 17:30:03 PST
