[gmx-developers] tables and checkpointing

[David van der Spoel]

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.

>
> 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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>


-- 
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