Re(2): [GE users] Gaussian doesn't parallel under Linux and AIX

Reuti reuti at staff.uni-marburg.de
Mon Jul 12 11:23:55 BST 2004


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Moin moin,

>On Mon, 2004-07-12 at 11:12, schummer at rhrk.uni-kl.de wrote:
>> I have the following problem: 
>> 
>> Gaussian doesn't run parallel in Batchjobs (SGE 5.3p6) on our Linux-Cluster
>> (amd64) 
>I support a computational chemistry cluster,
>which runs SGE on amd64
>
>> and under AIX5.2.L. Gaussian hangs in link 0.
>Apologies, but I don't understand this.
>Can you send some output?
>
>Also, could you try some simple parallel examples and see if they run?

if you compiled Gaussian with OpenMP, Gaussian will not use SMP any more I 
think (I found it somewhere in mdutil.c). To get SMP, you have change:

PARMETH = 
FPARFLAG = 

You are using Linda? Then you have to edit the file linda_rsh: at the end you 
must replace /usr/rsh with rsh to get qrsh support. In the parallel environment 
the rsh-wrapper -V must be included to qrsh to give the PATH for util.so to the 
slave process.


Reuti

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