[CPMD-list] compiling CPMD on Cray XD1

[Axel Kohlmeyer]

On 8/12/06, Ata Roudgar <aroudgar at sfu.ca> wrote:
> Thanks for the email.
> but ftn is not recognized.
> ftn : command not found!

ok.

> I just used the same Makefile but I changed -llapach -lblas to -lacml and it
> works!

strange. probably the 'make clean' was needed because of some
other leftover object files, that confused the linker. weird.

> Now I want to compile a parallel executable. For that I used mpif77. Here is
> config section of the makefile:
>
> SRC  = .
> DEST = .
> BIN  = .
> FFLAGS = -r8 -pc=64 -fast
> LFLAGS = -Bstatic -L. -lacml

you should avoid -Bstatic. thanks to some 'well meaning' people
in the linux community, fully statically linked binaries may fail
when the c library is upgraded. doing a semi-static link with
PGI is a bit of a challenge, though.

> CFLAGS =
> CPP = /lib/cpp -P -C -traditional
> CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -D__pgf90 \
>                -DPARALLEL -DMYRINET
> NOOPT_FLAG =
> CC = mpicc -O2 -Wall -m64
> FC = mpif77 -c -fastsse -tp k8-64
> LD = mpif77 -fastsse -tp k8-64
> AR = ar
>
> but there is problem:
>
> mpif77 -c -fastsse -tp k8-64 -r8 -pc=64 -Msignextend   ./fileopen.f
> -o  ./fileopen.o
> PGFTN-S-0038-Symbol, position, has not been explicitly declared (./fileopen.f:
> 117)
> PGFTN-S-0034-Syntax error at or near = (./fileopen.f: 117)
>   0 inform,   0 warnings,   2 severes, 0 fatal for fileopen
> make: *** [fileopen.o] Error 2

>
> Do you have any idea??

yes. either use mpif90 or remove the -D__pgf90 define.
mpif77 oviously calls pgf77 instead of pgf90 and there
the semantics for appending to files are different. :-(

cheers,
   axel.

>
> Thanks again
> Ata
>
>
> > > Dear Axel,
> >
> > dear ata,
> >
> > > Here is the config section of the Makefile that I used for Cray XD1.
> >
> > thanks. unfortunately, i don't see anything unusual.
> > i don't have used a cray xd1 myself, but on other cray
> > machines, there is are wrapper scripts (cc and ftn) that
> > call the proper compilers with the adapted flags, perhaps
> > you should change the makefile as outlined below and
> > try that. don't forget to do a 'make clean' after changing
> > the makefile. please note, that this is currently a serial
> > compile and you probably want to compile a parallel
> > executable as well, but let's take it one step at a time...
> >
> > > Thanks in advance and best wishes,
> > > Ata
> >
> > FFLAGS = -r8 -pc=64 -fast
> >
> > # ACML should be available and bundled with pgi compilers
> > # it is usually much faster.
> > LFLAGS = -lacml
> > # if it does not work, you can still try -llapack -lblas instead
> >
> > [...]
> >
> > CC = cc -O2
> > FC = ftn -c
> > LD = ftn
> >
> > please let me know if that works.
> >
> > cheers,
> >     axel.
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.