Parallel Charmm and RedHat 7.1

Bogdan Costescu bogdan.costescu at
Thu Jun 21 01:46:19 PDT 2001

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?

>  CHARMM>    stream /grendel/apps/charmm27/c27b4/test/datadir.def
>  ...
>  CHARMM>    return
>  VCLOSE: Closing unit   99 with status "KEEP"
>                     RETURNING TO INPUT STREAM     5

I think that the problems lies in CHARMM's handling of Fortran units vs.
LAM's ideea. I remember seeing this very problem some time ago, but I
don't recall if it was Linux+LAMMPI (I compiled and tested CHARMM for my
group on something like 10 platforms...)
The simplest solution is to not use the "stream" command.


Bogdan Costescu

IWR - Interdisziplinaeres Zentrum fuer Wissenschaftliches Rechnen
Universitaet Heidelberg, INF 368, D-69120 Heidelberg, GERMANY
Telephone: +49 6221 54 8869, Telefax: +49 6221 54 8868
E-mail: Bogdan.Costescu at IWR.Uni-Heidelberg.De

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