[CPMD-list] compiling cpmd with intel mkl

[Thierry Deutsch]

Hi Christopher,

   I send few weeks ago some lines to include in the
Configure file in order to compile with efc and mkl.

If you modify the "e" of "efc" and replace it by "i", you have the
following lines:

     echo 'We use the Intel Library Kernel.' >&2
     if [ "${MKL_LIB}" = "" ]; then
       echo "The variable MKL_LIB gives the location of this library." >&2
       echo "The variable MKL_LIB does not exist or is empty." >&2
       exit 2
     fi
     IRAT=2
     CFLAGS=''
     CPP='/lib/cpp -P -C -traditional'
     CPPFLAGS='-D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC'
     FFLAGS=' -pc64 -w90 -w95'
     LFLAGS='-L${MKL_LIB} -lmkl_lapack -lmkl_itp -lpthread -Vaxlib'
     FFLAGS_GROMOS='-Dgood_luck'
     if [ $debug ]; then
       FC='ifc -c -g'
       CC='gcc -g -Wall'
       LD='ifc -g'
     else
       FC='ifc -c -O3 -tp p6 -axiM'
       CC='gcc -O2 -Wall'
       LD='ifc -O3 -tp p6 -axiM'
     fi


By default the location of mkl is:
/opt/intel/ml/lib/32.

I hope that this message is helpfull.

Thierry Deutsch

-- 
-----------------------------------------------------------------------
Thierry Deutsch                                                        
Laboratoire de simulation atomistique (L_Sim)
DRFMC/SP2M                                      Tél:(33) 04 38 78 34 06
C.E.A.Grenoble                                  Fax:(33) 04 38 78 51 97
17, Avenue des Martyrs                           mailto:TDeutsch at cea.fr
38054 GRENOBLE CEDEX 9 FRANCE              http://www-drfmc.cea.fr/SP2M
-----------------------------------------------------------------------