[gmx-developers] remd crash with git head

[hess at sbc.su.se]

> 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.

No, unused nst/pcouple and fe parameters.

I just did git pull and make.
remd works for me both with old/new tpr files and the new mdrun.

Berk

>>
>> 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
> --
> gmx-developers mailing list
> gmx-developers at gromacs.org
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>