[CPMD-list] using intel fortran EM64T on opteron machines.

[Axel Kohlmeyer]

hello everybody,

for those of you, that are aching to use your opteron/athlon64
machine in 64-bit mode, but do not have the funds to buy
any of the commercial compilers, there is some good news:

as of today, intel is offering a EM64T edition of their fortran
compilers also for linux. the compilers are only available
through their 'premier support' website, but this is also available
for unsupported personal non-commercial licenses (i.e. those that
cost no money). so you can finally get a fully fortran 90 compatible
compiler for the x86_64 platform free of charge. 
just follow the instructions to register for premier support after 
you have received your license key.

to use the compiler, you can add the attached configuration file
to your CONFIGURATION directory. next you should delete the
"CC='cc'" line in the Configure script around line 175. then
use ./Configure -m IFORT-AMD64 as usual to create a makefile.

a compatible BLAS/LAPACK library can be found at
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#atlas
the gcc version of ACML seem to work, too, if you also link
the g77 runtime with -lg2c. there used to be some clashes of 
symbols with intel fortran runtime, so this is not recommended.

in my preliminary tests the intel compiler seemed to provide
more consistent results as the latest PGI compiler and also
it seemed a few percent faster.

best regards,
	axel kohlmeyer.

-- 

=======================================================================
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/
=======================================================================

-------------- next part --------------
#INFO#
#INFO# Configuration to build a serial cpmd executable for a linux machine
#INFO# with an AMD64/EM64T cpu (Opteron/AthlonFX/Athlon64/Xeon-EM64T) using 
#INFO# the Intel Fortran Compiler with EM64T extensions.
#INFO#
#INFO# For optimal performance you should use a specifically tuned BLAS/LAPACK
#INFO# library. 
#INFO#
#INFO# see http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html
#INFO# for more information on compilind and running CPMD on linux machines.
#INFO#
#INFO# NOTE: CPMD cannot be compiled with the GNU Fortran compiler.
#INFO#
     IRAT=2
     CFLAGS='-O2 -Wall -m64'
     CPP='/lib/cpp -P -C -traditional'
     CPPFLAGS='-D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DPOINTER8 -DLINUX_IFC'
     FFLAGS='-pc64  -tpp7 -O3 -unroll'
     LFLAGS='-static-libcxa -L. -latlas_x86_64'
     FFLAGS_GROMOS='-Dgood_luck'
     if [ $debug ]; then
       FC='ifort -c -g'
       CC='gcc -g -Wall -m64'
       LD='ifort -g'
     else
       FC='ifort -c '
       CC='gcc'
       LD='ifort '
     fi