[CPMD-list] (no subject)

[Brandon Keith]

Hi, just as an FYI I'm using CPMD-3.11.1.  I downloaded this a few 
months ago.  Thanks for all the information below.

PS: Note pgcc was chosen by mkconfig.sh.  Thanks for the ACML tip.

Axel Kohlmeyer wrote:
> On Tue, 2 Oct 2007, Brandon wrote:
>
> hi brandon,
>
> B> Hi, I'm compiling cpmd for pgi-amd64-mpi and I noticed a few issues:
> B> 
> B> * the generated makefile has flags -Wall -m64 which do not work for pgcc
>
> you were supposed to use gcc, pgcc is crap.
>
> B> *fileopen.F and meta_cv_qmmm.F contain CYCLE commands which must be 
>
> what version of the code do you have? there is no CYCLE in fileopen.
> the one in meta_cv_qmmm.F i found. i'll have to see how to handle this.
> the strategy was to keep the plain CPMD part compileable with a 'normal'
> f77 compiler with cray-pointers, the QM/MM code requires fortran90,
> since gfortran can now compile CPMD pretty decently, this is less of
> an issue these days.
>
> B> replaced with GOTO..CONTINUE pairs to compile correctly under mpif77. 
> B> Using mpif90 does not work with the atlas library provided by Axel so 
> B> that is not a possibility
>
> don't use that ATLAS library. it is old and optimized for now
> obsolete CPUs. you can use ACML instead. it is faster, especially
> on multi-core cpus and more reliable, too.
>
> B> * other than that everything works fine.  Thanks for supporting such a 
> B> wide variety of platforms/compilers
>
> it is not an easy task. ...and a lot of people have put a 
> significant effort into it. 
>
> best regards,
>    axel.
>
> B> 
> B> Brandon
> B> 
> B> _______________________________________________
> B> CPMD-list mailing list
> B> CPMD-list at cpmd.org
> B> http://cpmd.org/mailman/listinfo/cpmd-list
> B> 
>
>