Parallel Charmm and RedHat 7.1
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
set n ?numnode
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 ;)
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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