[CPMD-list] compiling CPMD on Cray XD1

[Ata Roudgar]

Dear Axel,

Here is the final config section of the makefile that I used for parallel 
executable for Cray XD1 and it works. I thought you might be interested to 
know. If you think I can change something in order to have a faster run 
please let me know. 


SRC  = .
DEST = .
BIN  = .
FFLAGS = -r8 -pc=64 -Msignextend
LFLAGS = -Bstatic  -lacml
LFLAGS = -Bstatic  -llapack -lblas
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
FC = mpif90 -c -fast
LD = mpif90 -fast
AR = ar



Thank for all help,
Best wishes,
Ata

P.S. Using -llapack -lblas is a little bit faster in my case.



On Saturday 12 August 2006 16:08, you wrote:
> 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 . For that I used mpif77. Here
> > is :
> >
> > 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.