[gmx-developers] remd crash with git head

[David van der Spoel]

On 2010-07-06 15.23, hess at sbc.su.se wrote:
> Hi,
>
> I introduced new mdp parameters today.
> If this is with code of today, please check that you recompiled
> everything.

Doesn't help unfortunately. Which mdp parameters do you mean? Do they 
influence REMD? I found nothing obvious in mdout.mdp.
>
> Berk
>
>> Hi,
>>
>> my run crashes with
>> Program mdrun-0(mpi:6539 at n106), VERSION 4.0.99-dev-20100706-0a5c397-dirty
>> Source code file:
>> /home/x_davva/GROMACS/git/gromacs/src/kernel/repl_ex.c, line:
>> 222
>>
>> Fatal error:
>> Two replicas (16, 17) have identical temperatures 0.000000
>> For more information and tips for troubleshooting, please check the
>> GROMACS
>> website at http://www.gromacs.org/Documentation/Errors
>>
>> (I added some debug output to the message).
>>
>> And the temperatures are not zero:
>> [neolith1:git/sp] % grep ref_t
>> ~/wd/Trp-Dye/solvent/native/REMD/native{16,17}.log
>> /home/x_davva/wd/Trp-Dye/solvent/native/REMD/native16.log:   ref_t:
>>    322.71      322.71
>> /home/x_davva/wd/Trp-Dye/solvent/native/REMD/native17.log:   ref_t:
>>    325.53      325.53
>>
>> Any clue?
>>
>> As a side note, the runs do not terminate either, wasn't there a recent
>> fix from Carsten or Michael for this?
>>
>> --
>> 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