[gmx-users] Many failed tests in gromacs 4.6.3 installation
mark.j.abraham at gmail.com
Wed Sep 11 17:57:32 CEST 2013
On Wed, Sep 11, 2013 at 4:03 PM, Herbert Georg <hcgeorg at ufg.br> wrote:
> Now all tests PASSED. Thanks!
> But the folder that appeared after decompression of the tarball was actually
> the regressiontests-4.6.2.
Sure - no content changed between those two, so I just copied the
tarball. Content changed from 4.6.1 to 4.6.2
> Regarding the benchmark, I tryied to compile with gcc 4.7, but without
> success. Then I gave icc a try. But can't recall right now the reason for
> the compilation failure with gcc 4.7.
> I'll try to check it again and post it here.
You will need to clean the build directory and start over.
> Thanks again,
>> Message: 1
>> Date: Wed, 11 Sep 2013 14:23:17 +0200
>> From: Mark Abraham <mark.j.abraham at gmail.com>
>> Subject: Re: [gmx-users] Many failed tests in gromacs 4.6.3
>> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>> <CAMNuMARce0tz-1CoJAiZM51VT9C3gWq=qcuUZEDioQdLj1b96Q at mail.gmail.com>
>> Content-Type: text/plain; charset=ISO-8859-1
>> Various things changed after 4.6.1, such that the 4.6.1 tests cannot
>> be used to verify correctness of more recent versions. Unfortunately,
>> the install guide got out of sync there. I've changed the link so that
>> it directs you to the 4.6.3 test set. Please try that, and I expect
>> you'll have no problems.
>> It would be interesting to hear if you can get better mdrun
>> performance with icc 14 than you can with latest gcc.
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