[CPMD-list] compiling CPMD on Cray XD1

[Ata Roudgar]

Thanks for the email. 
but ftn is not recognized. 
ftn : command not found!
I just used the same Makefile but I changed -llapach -lblas to -lacml and it 
works! 

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
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??

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.