[CPMD-list] script for PGI-LAMMPI

[Axel Kohlmeyer]

On Thu, 10 Oct 2002 19:03:04 +0200  Carme Rovira wrote:

> Hello,
> 
> I have successfully compiled CPMD in a linux cluster 
> using the PGI compiler and the LAMMPI libraries.
> However I have many problems in getting it run in
> parallel, esentially because I do not succeed in
> setting the right script to run CPMD.
> 
> If somebody could send me an script that works 
> for that configuration, that would be a great help.

this is usually not that easy to solve.
since most of the ways how to start a lam job
depends on the local installation.

can you run any of the lam example programs?

is lam installed on _all_ the machines you want to use?

do you have any kind of error message? 

have you followed the instructions from the lam 
documentation on how to start a parallel job?

especially that part, where it states that you 
need to be able to log into _all_ machines that
you want to use without a password (either by
rsh and .rhosts or /etc/hosts.equiv, or by
ssh and creating a public/private key pair and
adding/copying your public key to the authorized_keys
file).

if this works, you usually just have to create a file
(e.g. hostlist) with all the machines you want to use 
in the lam-parallel-machine (name hosts where you want to use
2 cpus twice) and then initialize lam with

lamboot -v hostlist

then you can start parallel cpmd by

mpirun C cpmd.x inputfile > outputfile

or however you would run a serial cpmd job.
after your job is finished you can stop the
lam infrastructure with

lamhalt -v

or 

wipe -v hostlist

if you have to submit your script to a batch system,
then you have to determine how you get the list of
allocated hosts from the batch system. with e.g. 
openpbs you have to use $PBS_NODEFILE instead of the
file 'hostlist'.

i hope this helps.

cheers,
	axel.

> 
> Saludos,
> 
>    Carme
>     
> -------------------------------------------------------------
> Carme Rovira i Virgili                  Tel: +34 93 4037112
> Centre de Recerca en Química Teòrica    Fax: +34 93 4037225
> Parc Científic de Barcelona             (http://www.pcb.ub.es)
> Josep Samitier 1-5 Annex A              E-mail: crovira at pcb.ub.es
> 08028 Barcelona, Spain   URL:http://www.qf.ub.es/personal/crovira
> --------------------------------------------------------------
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
> 

--

=======================================================================
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
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.