[gmx-developers] remd crash with git head

David van der Spoel spoel at xray.bmc.uu.se
Tue Jul 6 15:11:43 CEST 2010


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:

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 
/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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