Hi,
On Fri, Dec 11, 2009 at 08:13:57PM -0500, Jason Swails wrote:
> On Fri, Dec 11, 2009 at 8:04 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> >
> > 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)
pgi is a recent re-addition that also works for me (albeit w/ caveats;
see bug reports...).
I think Ross just hasnt kept up with the wild ride of changes
made to configure.
Scott
> > 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!
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Received on Fri Dec 11 2009 - 18:00:02 PST
