[Pw_forum] My installation of Espresso 4.1/4.2 is not passingbenchmarks

[Huiqun Zhou]

If I were you, I'll ignore such minor differences in calculated pressure. In 
fact,
you should feel lucky that you got less number of SCF iterations (^o^)


Zhou Huiqun
@Earth Sciences, Nanjing University, China

----- Original Message ----- 
From: "Christopher O'Brien" <cjobrien at ncsu.edu>
To: <pw_forum at pwscf.org>
Sent: Tuesday, June 01, 2010 8:05 AM
Subject: [Pw_forum] My installation of Espresso 4.1/4.2 is not 
passingbenchmarks


> To all:
> I have successfully compiled Quantum Espresso 4.2 with the GCC v4.5 (April 
> 2010) on Mac 10.6.3 (64-bit kernel enabled). I have also installed 4.1 
> with ifort 9.0 on a red-had linux cluster. After completing the 
> installation, I ran the benchmarks included in the 'test' folder of the 
> distributions but saw many discrepancies. Perhaps the most disturbing were 
> those involving simple SCF calculations such as:
>> Checking atom-pbe...discrepancy in pressure detected
>> Reference: -14.44, You got: -14.43
> and
>> Checking atom-sigmapbe...discrepancy in pressure detected
>> Reference: -15.02, You got: -15.03
> Also, large errors were reported for
>> Checking lda+U_gamma...discrepancy in number of scf iterations detected
>> Reference: 46, You got: 40
>> discrepancy in force detected
>> Reference:   0.4682, You got:   0.4690
>> discrepancy in pressure detected
>> Reference: 549.51, You got: 551.15
>
> It seems that these discrepancies are due to more than numerical error. Is 
> this a common problem? Is this related to the fact that the reference 
> values are from v4.1a?
>
> Detailed error reports and my configuration file can be found at:
> https://sites.google.com/a/ncsu.edu/cjobrien/tutorials-and-guides/quantum-espresso-install-errors
>
> Thanks in advance.
> ===================================================================
> Christopher J. O'Brien
> Ph.D. Candidate
> Computational Materials Group
> Department of Materials Science & Engineering
> North Carolina State University
> ___________________________________________________________________
> Please send all documents in PDF, HTML, RTF, DVI, PS or plain text.
> For Word documents: Please use the 'Save as PDF' option before sending.
> ===================================================================
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>