[Pw_forum] Installing QE 4.0.5 on Mac Pro

[Gabriele Sclauzero]

Dear Cristian,

Cristian Degli Esposti Boschi wrote:
> 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."

OK, that's common for the 10.5 Leopard... they put a mpif90 command in /usr/bin even if
it's not usable, since f90 compiler is not installed by default.
> 
> The GNU compiler, gfortran in particular, are installed in the
> system via the FINK package.

Have you also compiled a MPI version on top of gfortran?

> If I pass the option MPIF90="gfortran", I can make all.

That sounds strange... even if you build a mpif90 on top of gfortran (for instance using
OpenMPI), you should call it as "mpif90", not "gfortran".

I don't understand if you want to compile a serial or a parallel version. If you want a
serial one, use
./configure --disable-parallel

Otherwise, if you want a parallel one I suggest you to compile openmpi on top of ifort or
gfortran and then export the correct path for mpif90 to the shell (e.g. export
PATH=/path/to/your/mpif90:$PATH) or simply set MPIF90 with the full path to the mpif90 you
want to use. Remember also to set the correct library path, otherwise the mpi linker may 
not find the ones corresponding to the compiler.

BTW, I think it is not good to substitute the /usr/bin/mpif90 (which actually is
not usable in the default Leopard installation) with your compiled version, but rather to
tell the make to use your version.

> However when I try to use the CP code I get
> 
> "Fortran runtime error: Attempt to allocate negative amount of memory. 
> Possible integer overflow"

Do the other programs of the QE suite work (for instance pw.x)?

I compiled serially on Leopard with Intel CPU using gfortran, g95 and ifort and pw.x seems
to work fine (just don't use the ATLAS libs coming with the Leopard bundle, which can give
problems, see here:
http://www.quantum-espresso.org/wiki/index.php/Installation#Intel_Mac_OS_X_10.4_and_10.5_with_g95_and_gfortran
).
I also compiled a parallel version with openmpi on top of ifort and seems to work fine 
too. I never tried with cp.x so far, but I may if you tell me that pw.x works also for you.

 From your error messages here below it seems that you're running in some other kind of
issues, so maybe my suggestions are not very useful...


GS

> 
> 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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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
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| skype: gurlonotturno                             |
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