Parallel Charmm and RedHat 7.1

Tru Huynh tru at pasteur.fr
Thu Jun 21 06:01:39 EDT 2001


Bogdan Costescu wrote:
> 
> On Thu, 21 Jun 2001, David Chalmers wrote:
> 
> > I can get Charmm to run using mpirun on a single processor but it dies
> > (or is killed) with two. Can anybody help me with a pointer to where I
> > am going wrong?
> 


1) are you sure that  you compiled a parallel CHARMM:
PARALLEL/PARAFULL/MPI/CMPI keywords in the pref.dat file?

2) what gives the following command?
mpirun -np 2 charmm < basic.inp

with basic.inp:
* 
set n ?numnode
stop

You should have something like:
 CHARMM>    set n ?numnode
 RDCMND substituted energy or value "?NUMNODE" to "2"
 Parameter: N <- "2"

3) the latest lam-mpi is 6.5.2, you might consider upgrading ;)

Best regards,

Tru
-- 
Dr Tru Huynh          | Bioinformatique Structurale
mailto:tru at pasteur.fr | tel/fax +33 1 45 68 87 37/19
Institut Pasteur, 25-28 rue du Docteur Roux, 75724 Paris CEDEX 15 France

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