Update to NWChem 6.5

[hajgato]

No description provided.

[hpcugentbot]

Automatic reply from Jenkins: Can I test this?

[boegel]

Jenkins: ok to test

[hpcugentbot]

Test PASSed.

[hajgato]

needs easybuilders/easybuild-easyblocks#508

[hpcugentbot]

Test PASSed.

[hajgato]

NWChem 6.5 uses -fimf-arch-consistency(https://software.intel.com/en-us/articles/consistency-of-floating-point-results-using-the-intel-compiler for intel compilers. It does not have any significant effect on speed. So I did not remove. (It does not have significant effect on accuracy, in some cases last digit differences)

[hajgato]

My theory is that most of the consumed time is in the MKL and this is why we do not have impact on speed (and accuarcy). (But this have to be checked)

[boegel]

Jenkins: test this please

[hpcugentbot]

Refer to this link for build results (access rights to CI server needed):
https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/3182/
Easyconfigs unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/3182/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
Linux SL 6.6, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.6.6
See https://gist.github.com/2f792257a8d71d4b6336 for a full test report.

[boegel]

@hajgato: do you think something still needs to be changed here? Looks good to me...

[hajgato]

@boegel: The users did not complain, so I think it is fine (the speed as well)

[boegel]

OK, going in, thanks @hajgato!