SP5: gaussian03 d02 available

[Sigismondo Boschi]

Gaussian03 d02 e' finalmente disponibile su SP5.

Lo stiamo ancora provando con la suite di test, ma sembra "buono" al
momento.

Per utilizzarlo in batch aggiungere "-mod gaussian/03d02" alla tipica
sottomissione con "subg03".

da interattivo, per usare le utility di gaussian (chkchk, cubegen,...):
module load gaussian/03d02

HELP:
module help gaussian/03d02

Come il predecessore, su SP5 puo' espletare su alcuni conti parallelismo
SMP, ovvero fino a 8 processori su SP5. Per esempio: nel .com:
%Nproc=8
%mem=12000mb

e quindi sottomettere con
subg03 JOB -lP 8 -lW 24:00:00 -lM 12800 -mod gaussian/03d02

Quando sara' confermata la stabilita', lo sostituiamo alla versione di
default.

                       --- ENGLISH ---

At last, Gaussian03 d02 is available on SP5.

We are still testing it with the test suite, but it seems good at the
moment.

To use it in batch add the option "-mod gaussian/03d02" to the typical
"subg03" line

interactively, to have the gaussian utilies available (chkchk, cubgen...):
module load gaussian/03d02

HELP:
module help gaussian/03d02

As the previous version, on SP5 you can run it in parallel on some
computing engines on SMP, that is, 8 CPUs on SP5. For example, in the
.com file:
%Nproc=8
%mem=12000mb

and then submit with:
subg03 JOB -lP 8 -lW 24:00:00 -lM 12800 -mod gaussian/03d02

As soon as its stability is confirmed, we will make it the default revision.

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Sigismondo Boschi, Ph.D.               tel: +39 051 6171559
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