[Pw_forum] question about PWSCF on linux parallel

[Axel Kohlmeyer]

On Wed, 5 Jan 2005, Tae-Bum Lee wrote:

dear tae-bum,

please have a look at the file README.install. a few pages down,
there is a section explaining the use of environment variables
to tell configure which compiler to use. in the example it says:

./configure F90=ifort FFLAGS="-Vaxlib -O2 -assume byterecl" \
              CC=gcc CFLAGS=-O3 LDFLAGS="-Vaxlib -static

but of course you can use other flags there, e.g. F90=mpif90, F77=mpif77 
and CC=mpicc (i don't like and thus don't use MPICH, so i don't know 
under which names the respective compiler wrappers are usually installed).

if you have administrator priviledge on your machine and are willing to 
experiment a little, you can try out one of the lam-mpi rpms from:
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#mpi

they are built special to support the GNU, PGI and Intel compiler
simultaneously (so no fussing around with paths and environment
variables). for those:

./configure F90=mpiifort F77=mpiifort CC=mpicc \
 FFLAGS="-Vaxlib -O2 -unroll -assume byterecl" CFLAGS=-O3 \
 LDFLAGS="-Vaxlib -i-static"

workes nicely for me.

BTW: on newer linux installations (especially kernel 2.6.x based), 
it is highly recommended to _not_ link the c library statically, 
but only the intel provided libraries. how this is properly done
depends on the patchlevel of the compiler. for the download version,
you need -static-libcxa, for the latest update from premier support,
you need -i-static.


axel.



TBL> Dear,
TBL> 
TBL> I just installed MPICH 1.2.6 on my linux cluster and executed
TBL> successfully for parallel example task using mpirun command.
TBL> But I don't know how I can let the configurator recognize parallel
TBL> setting on my machine.  The installation guide of PWSCF and 
TBL> readme files are not helpful to me for my problem.....For each single
TBL> processer example of PWSCF has no problem to execution !!
TBL> 
TBL> If you give me advice, I appreicate greatly.
TBL> 
TBL> For your information, my last message after configuration is that ;
TBL> 
TBL> WARNING: parallel environment not detected 
TBL> this program will run in single-processor mode
TBL> 
TBL> 
TBL> Best Regards,
TBL> Tae-Bum
TBL> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
TBL> Tae-Bum Lee, Principle Scientist
TBL> insilicotech Co. Ltd.
TBL> A-1101, Kolontripolis, 210, Geumgok-Dong,
TBL> Seongnam, Gyeonggi-Do, 463-805, Korea
TBL> Tel. +82-31-728-0443
TBL> Fax. +82-31-728-0444
TBL> tblee at insilicotech.co.kr
TBL> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~  
TBL> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.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/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.