[gmx-developers] jenkins LJ-PME verify failures expected

[Vedran Miletić]

I see. Thanks for the information.

Regards,
Vedran Miletić

2014/1/24 Mark Abraham <mark.j.abraham at gmail.com>:
> Hi,
>
> LJ-PME has never been available in a version based on 4.6. The version based
> on 4.5 that Christian mentions was only distributed in-house.
>
> Mark
>
>
> On Fri, Jan 24, 2014 at 3:59 PM, Vedran Miletić <rivanvx at gmail.com> wrote:
>>
>> What about 4.6?
>>
>> Regards,
>> Vedran
>>
>> 2014/1/24 Christian Wennberg <chriwen at kth.se>:
>> > The bug only existed in the 5.0-beta, since the 1/r got lost in the
>> > migration and rewriting from 4.5.x.
>> >
>> > It is not present in the old 4.5.x-version which I think is the one
>> > David
>> > have been using? (the same we used in the LJ-PME paper).
>> > It should be fairly easy to check in the source-code.
>> > Look at the lines containing "svmul(...)" in the function named
>> > ewaldlj_LRcorrection situated in src/gmxlib/ewald_util.c
>> >
>> > /Christian
>> >
>> >> On 2014-01-24 10:46, Berk Hess wrote:
>> >>No, I think the bug has always been there. But with default parameters
>> >> the
>> >> errors will be so small that >the energy drift this would cause will be
>> >> swamped by other errors. See my previous reply for a quick >check.
>> >>
>> >>Cheers,
>> >>
>> >>Berk
>> >
>> >
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