[gmx-developers] remd crash with git head

[David van der Spoel]

On 2010-07-06 16.19, hess at sbc.su.se wrote:
>> 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.
> \Did


static void repl_quantity(FILE *fplog,const gmx_multisim_t *ms,
                           struct gmx_repl_ex *re,int ere,real q)


It goes wrong in gmx_sumf_sim,
only the first half of the array gets summed and with weird values. 
Looks like somewhere it is treated as half-long array of doubles or so.
Will debug more later.

This was with icc 10.1 built-in MPI.

> 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
>>>> --
>>>> gmx-developers mailing list
>>>> gmx-developers at gromacs.org
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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
>> http://lists.gromacs.org/mailman/listinfo/gmx-developers
>> Please don't post (un)subscribe requests to the list. Use the
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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