[gmx-developers] tables and checkpointing

[Berk Hess]

David van der Spoel wrote:
> On 2010-06-14 17.10, hess at sbc.su.se wrote:
>> No! But this is an important issue.
>>
>> We should include the tables in the tpr file.
>> But I don't know if we want to change this for 4.5.
> I guess not, but what if we have a > 100 Mb of tables?
>
> The tables may depend on PME settings therefore they should be either
> generated by grompp or by mdrun. We probably need to keep both options.
No, we only need to store the user provided V and F.
We don't want to store any processed or mdrun generated data.

Berk
>
>>
>> Berk
>>
>>> Information about table potentials are not currently stored in
>>> checkpoint files. Would it be a good idea to store a checksum for the
>>> tables in the checksum as well? In that case one can make sure that a
>>> continuation really runs on the same energy surface.
>>>
>>> -- 
>>> David van der Spoel, Ph.D., Professor of Biology
>>> Dept. of Cell&  Molec. Biol., Uppsala University.
>>> Box 596, 75124 Uppsala, Sweden. Phone:    +46184714205.
>>> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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>>
>
>