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

[Christopher O'Brien]

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.
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Christopher J. O'Brien
Ph.D. Candidate
Computational Materials Group
Department of Materials Science & Engineering
North Carolina State University
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