[gmx-developers] remd crash with git head

[hess at sbc.su.se]

Hi,

I introduced new mdp parameters today.
If this is with code of today, please check that you recompiled
everything.

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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