[Pw_forum] Disparities between HPC's

[Ali KACHMAR]

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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