Ceilidh ... Re^2: Very time consuming job with 8 cores +HTT

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Re^2: Very time consuming job with 8 cores +HTT

Dear Prof. Alex Granovsky
Thank you for your reply.
>was it a parallel job? or just a multithreaded one?
Yes, it is a parallel job with 16 partitions in only one HD ( c:\node1 c:\node2 ....c:\node16.)
Furthermore, it is also a multithreaded job with two octa core + HTT.
I think that the parallel job with only one HD is cause of the very slow computation. But, 16 HDs can not be mounted. So, choice of single + multithreaded job is better. Is this correct?
Is the following condition appropriate for the single + multithreaded job?
$SYSTEM MKLNP=16 $END
$SMP HTTNP=2 $END
$SMP httfix=.f. $END
$SMP httpar=.t. $END
$SMP httalt=.t. $END
$SMP CSMTX=.t. $END
$P2P P2P=.t. DLB=.t. $END
>What was the calculation type?
It is a usual geometry optimization using:
$CONTRL ICHARG=0 MULT=1 SCFTYP=RHF RUNTYP=OPTIMIZE
COORD=ZMTMPC MAXIT=200 NZVAR=0 DFTTYP=B3LYP $END
$SYSTEM TIMLIM=600000 MWORDS=10 MKLNP=16 $END

Best regards,

Fri Jun 7 '13 1:39pm

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