[CPMD-list] cpmd2cube

[Zak]

Apsi,

> I have recently compiled cpmd2cube sucessfully, however I cannot get
> it to process any files succesfully.

Could you please be a bit more specific; what went wrong, what is the
output, which options did you give to the code? (-double) If you ran
on linux/PGI compiler, did you use more or less the same options for
the compiler, i.e. no exchange of the bytes etc?

the code was compiled on a DEC-ALPHA using the following makefile:

#########################

.SUFFIXES: .o .f90
EXE = cpmd2cube
FC      = f90
LD      = f90 -O
FFLAGS  = -align dcommons -convert big_endian
LFLAGS  = -ldxml_ev5
#LFLAGS  = -L/usr/home/zak/lib -ldxml -lfftw
CPP = cpp -DFFT_DEFAULT
#CPP = cpp -DFFT_FFTW
OBJECTS = \
kinds.o periodic_table.o util.o grids.o cpmd2cube.o \
main.o grid_types.o atom_types.o readwrites.o \
fftsg_lib.o fft_tools.o fftsg.o

#############################

$(EXE): $(OBJECTS)
 $(FC) -o $(EXE) $(LFLAGS) $(OBJECTS)
# /usr/home/zak/lib/libfftw.a /usr/lib/libdxml.a

%.o: %.i90
 $(FC) -c $(FFLAGS) %.i90

%.i90: %.f90
 $(CPP) %.f90 > %.i90

clean:
 rm -f *.o *.mod *.i90 $(EXE)
###
atom_types.o:  kinds.o periodic_table.o
cpmd2cube.o:  atom_types.o
cpmd2cube.o:  fft_tools.o
cpmd2cube.o:  grid_types.o
cpmd2cube.o:  grids.o
cpmd2cube.o:  kinds.o
cpmd2cube.o:  periodic_table.o
cpmd2cube.o:  readwrites.o
cpmd2cube.o:  util.o
fft_tools.o:  grid_types.o fftsg_lib.o
fft_tools.o:  kinds.o
grid_types.o:  kinds.o
grids.o:  grid_types.o
grids.o:  kinds.o
grids.o:  util.o
main.o:  cpmd2cube.o
periodic_table.o:      kinds.o
readwrites.o:  atom_types.o
readwrites.o:  grid_types.o
readwrites.o:  kinds.o
util.o:  kinds.o

############################

you may notice I have also tred compiling the code with both
the -DFFT_DEFAULT
and the -DFFT_FFTW CPP flags.

when running the code having compiled with the current makefile the
following error ocurrs:

21320:cpmd2cube: /sbin/loader : Fatal Error : cannot map libdxml.so

This error occurs whatever I put on the commandline with reference to
cpmd2cube

> Does any one have a working examples of input/output files for cpmd
> with which they have used with cpmd2cube ?

Since the input is in general binary, one has to be careful with such
a trial (e.g. see above about the linux/PGI/byte order).

  Alas, if you could provide a bit more insight to what you did we
might be able to help you.

I thankyou for tour time and patience with this matter,

Zak