[Pw_forum] Disparities between HPC's

[Paolo Giannozzi]

I don't think it is relevant: it is just the printout that has
been meanwhile corrected

P.
On Feb 16, 2013, at 18:37 , Ali KACHMAR wrote:

> Dear Jack,
>
> From the DIF file you sent I've spot those lines:
>
> 54c55
> <      celldm(1)=   0.000000  celldm(2)=   0.000000  celldm(3)=    
> 0.000000
> ---
> >      celldm(1)=  40.000000  celldm(2)=   0.000000  celldm(3)=    
> 0.000000
> 89,90d89
> <
>
>
> Best,
> Ali
>
> > From: giannozz at democritos.it
> > Date: Sat, 16 Feb 2013 15:24:53 +0100
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] Disparities between HPC's
> >
> >
> > On Feb 15, 2013, at 13:55 , Jack Davis wrote:
> >
> > > Please find the extra files attached. The only difference
> > > is the number of cores each calculation was run with.
> >
> > no: the code version is also different. Since the default
> > initialization has recently changed, starting wave-functions
> > are also different. Anyway: apparently there is no significant
> > difference between the two calculations. So my conclusion
> > is that it is one of those unfortunate cases in which the
> > self-consistent procedure is unstable and can easily go
> > awry for no clear reason. It doesn't seem a problem of
> > a specific machine.
> >
> > P.
> > ---
> > Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> >
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---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222