[Pw_forum] Installing PWSCF

[Axel Kohlmeyer]

On Wed, 6 Oct 2004, Lee Tiong Seng Norman wrote:

NL> Hi
NL> 
NL> I am having problems with installing PwSCF. I am using a Pentium 4 with Fedora Core 1. 
NL> 
NL> 1. With the following command, 
NL> 
NL> ./configure F90=g95 CC=gcc LIBDIRS="/home/norman/ATLAS/lib/Linux_P4SSE2 /home/norman/FFTW/fftw-2.1.5/fftw /usr/lib" CFLAGS="-lm -lg2c"
NL> 
NL> the outcome is as follows
NL> 
NL> checking build system type... i686-pc-linux-gnu
NL> checking architecture... linux32
NL> checking for g95... g95
NL> checking for Fortran 77 compiler default output file name... configure: error: Fortran 77 compiler cannot create executables
NL> See `config.log' for more details.  

hi,

this is probably not a problem of the fortran 77 compiler, but
the result of some incompatible library or linker flags. please
check out the config.log file as suggested. if you have trouble
with the atlas library, you may want to check out the libraries
i have put up for download at:
http:/www.theochem.rub.de/~axel.kohlmeyer/cpmd-linux.html#atlas

these libraries contain the full BLAS/LAPACK/ATLAS and are built
specially, so that they are compatible to _any_ current fortran
compiler currently avaible for linux. to have the configure script
recognize them, however, you have to emulate a full ATLAS install
via creating symlinks for libf77blas.a, liblapack.a, libcblas.a,
and libatlas.a. e.g. like this

ls -l ~/lib/
lrwxrwxrwx    1 akohlmey theochem       17 Sep 19 16:37 libatlas.a -> libatlas_athlon.a
lrwxrwxrwx    1 akohlmey theochem       10 Jul  1 09:32 libblas.a -> libatlas.a
lrwxrwxrwx    1 akohlmey theochem       10 Jul  1 09:32 libcblas.a -> libatlas.a
lrwxrwxrwx    1 akohlmey theochem       10 Jul  1 09:32 libf77blas.a -> libatlas.a
lrwxrwxrwx    1 akohlmey theochem       10 Jul  1 09:32 liblapack.a -> libatlas.a


NL> 2. When I used F90=g77, it was successful, but after keying in "make all" the outcome was as follows..
NL> 
NL> (after a whole bunch of commands)
NL> ar: avrec.o: No such file or directory
NL> make[1]: *** [flib.a] Error 1
NL> make[1]: Leaving directory `/home/norman/espresso/flib'
NL> make: *** [libs] Error 2
NL> 
NL> can anyone help? Much appreciated.


espresso needs a usable fortran 90/95 compiler. i doubt that
g95 in anywhere near what is needed. g77 does not understand
fortran 90/95 at all (but it can compile simple free format
fortran programs which is why the configure does not barf).

you can get a personal, unsupported, non-commercial license
for the intel compiler (version 8.1 works nicely) free of charge.
you should then also register for premier support (which is also
free of charge for a year) to get access to updated versions
and an x86_64 (a.k.a. E64MT) version for athlon64/opteron machines.

if you just want to try it out, i do occasionally create 
linux binaries for a few colleagus and put them at
http://ftp.theochem.rub.de/outgoing/axel_kohlmeyer/pwscf-bin/

feel free to download them, but don't expect me to fix them, 
if they don't work for you. they may have some additional changes
that i need, but are not (yet) in the official espresso version.

regards,
	axel kohlmeyer.



NL> 
NL> Norman Lee
NL> National University of Singapore
NL> 
NL> _______________________________________________
NL> Pw_forum mailing list
NL> Pw_forum at pwscf.org
NL> http://www.democritos.it/mailman/listinfo/pw_forum
NL> 
NL> 

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================