[Pw_forum] graphite cell optimization failed

[Eric Germaneau]

On 03/29/2011 03:17 AM, Paolo Giannozzi wrote:
> On Tue, 2011-03-29 at 09:11 +0200, Gabriele Sclauzero wrote:
>
>> I'm not sure that the latest release (4.3b) which appears here
>> http://qe-forge.org/frs/?group_id=10
>> includes those changes
> it should
>
>> since the creation date is quite far in the past...
> funny: the files were uploaded yeesterday evening ...
>
> P.
>
I've just tried to compile the release 4.3b and got the error bellow:

mpif90 -ffast-math -m64 -march=core2 -mtune=core2 -ftree-vectorize -O3 
-x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA 
-I../include -I../iotk/src -I../Modules -I. -c casino2upf.f90
casino2upf.f90:34.72:

        dx                        !dx for Trail and Needs and standard QE
                                                                         1
Error: Unexpected NAMELIST statement at (1)
casino2upf.f90:37.16:

   READ(*,inputpp,iostat=ios)
                 1
Error: Symbol 'inputpp' at (1) has no IMPLICIT type
make[1]: *** [casino2upf.o] Error 1
make[1]: Leaving directory 
`/home/germaneau/soft/science/DFT-codes/quantum_expresso/espresso-4.3b/upftools'
make: *** [upf] Error 2

Here is what I did:

ESPRESSO=espresso-4.3b #espresso-4.2.1
cd $ESPRESSO
make clean
export FFLAGS="-ffast-math -m64 -march=core2 -mtune=core2 
-ftree-vectorize -O3"
export CFLAGS=$FFLAGS
./configure --with-internal-blas --with-internal-lapack #--enable-openmp
make all

It worked for the version 4.2.1 and 4.3a.
Yours,

            Eric.

-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

/Please, if possible, don't send me MS Word or PowerPoint attachments
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