Hi,
So I guess the question becomes should I commit the changes for
crayxt5 or not? I'm guessing not since it does not rigorously work
for Cray XT5 and the Portland Group Compilers (or gcc if that's what
they have set as their developer environment). The biggest problem I
encountered was for pnetcdf, where mpicc is hard-coded as the C
compiler and will not work at all. I had to manually change this to
get it to work for kraken (but it works the same if -crayxt5 is not
set), but I'm guessing that the user that wants to compile it on
kraken (or some other cray system) is equally savvy to be able to
finagle the configure script to suit them. It is a simple conditional
statement that changes the default mpicc to cc if -crayxt5 is
specified, but again I'll leave it up to the higher-ups to decide what
goes into configure.
Thanks!
Jason
On Fri, Dec 11, 2009 at 8:33 PM, Scott Brozell <sbrozell.rci.rutgers.edu> wrote:
> 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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>
--
---------------------------------------
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 - 22:30:02 PST
