[Pw_forum] Installing QE 4.0.5 on Mac Pro

[Cristian Degli Esposti Boschi]

Dear all,

I'm having some problems in installing QE 4.0.5 on a
Mac Pro, with 2 Intel Xeon Quad Core CPUs, 16 GB RAM,
Mac OS X v10.5 Leopard. If I configure with no other options
I get the following error:

"Unfortunately, this installation of Open MPI was not compiled with
Fortran 90 support.  As such, the mpif90 compiler is non-functional."

The GNU compiler, gfortran in particular, are installed in the
system via the FINK package.
If I pass the option MPIF90="gfortran", I can make all.
However when I try to use the CP code I get

"Fortran runtime error: Attempt to allocate negative amount of memory. 
Possible integer overflow"

I reduced considerably the number of the points in the grid
for pseudopotentials and then I get

"cp.x(32686) malloc: *** mmap(size=546910208) failed (error code=12)
*** error: can't allocate region
*** set a breakpoint in malloc_error_break to debug
Operating system error: Cannot allocate memory
Out of memory"

 From the configure log I see that

"checking size of int *... 4"


Hence, I recalled that for some other applications I had to pass
explicitly the flag for 64-bit compilation. So I tried:

sudo ./configure MPIF90="gfortran" CFLAGS="-m64" FFLAGS="-m64" 
F90FLAGS="-m64" CPPFLAGS="-m64" LDFLAGS="-m64"

and as a result:

"checking size of int *... 8"

But, then when I issue sudo make all:

"fft_scalar.f90:61.35:

         INTEGER, PARAMETER :: lwork = 2 * nfftx
                                    1
Error: Symbol 'lwork' at (1) already has basic type of INTEGER"


I have seen in the user guide that using 64-bit executables
is not particularly wise. Does anyone have suggestions on
how to proceed in order to have cp.x working? Do I have to
inspect make.sys?

Thanks for your time. Cristian
-- 
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Cristian Degli Esposti Boschi
CNR, CNISM, Unita' di Ricerca di Bologna, c/o
Dipartimento di Fisica, Universita' di Bologna
viale Berti-Pichat, 6/2, 40127, Bologna, Italia
tel. ++39 051 2095114   fax ++39 051 2095113
e-mail: cristian.degliesposti -AT- unibo.it
web:    http://www.df.unibo.it/fismat/theory
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