[Pw_forum] GIPAW compilation

[Axel Kohlmeyer]

On Thu, 29 May 2008, Amos Leffler wrote:

AL> Hi pwscf users,

amos,

AL>         I found in the www.g95.org web site a message from Guglielmo 
AL> Pasa with directions for configuring mpich2-1.0.1 with g95.  It 
AL> seems simple and I wonder if it would work with the Intel Fortrn 
AL> compiler?

actually, i would not recommend this strategy. using -fno-underscoring
has the high risk that fortran subroutine names may collide with
those from c based c-libraries, e.g. the system libc.

nevertheless, compiling OpenMPI is just as simple. here is how i compile
a custom version with the intel compilers to be installed in my home 
directory...

that one is actually much simpler _and_ compatible to g95 as well
(at least for cp2k).

env F77=ifort FC=ifort FCFLAGS="-i-static -tpp6 -pc64 -O2" \
 FFLAGS="-i-static -tpp6 -pc64 -O2" ./configure --prefix=${HOME}/openmpi \
 --enable-orterun-prefix-by-default 

make && make install


to use this install with g95 you just set the environment
variables OMPI_FC and OMPI_F77 to g95.


AL>                                                                                         Amos Leffler
AL> P.S. Is there a newer version than the 10.1 version?

you have to check the patch levels. intel constantly updates
their releases and at some point in time they tend to converge
to something that is more or less reliable.


cheers,
   axel.


-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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