[gmx-developers] return to mdrun

[David van der Spoel]

Emanuel Peter wrote:
> Dear developers,
> 
> At the moment I am in little trouble.
> 
> I try to do a loop over one mdrun then h_bond_analysis and after that to
> restart the mdrun-function.
> My loop is built up like this :
> 
> main (int counter)
> {
> for(counter=1;counter<=10;counter++)
>  {
>    declaration of argc and argv
>    int argc;
>    char *argv;
>    mdrun(argc,argv[]);
>    int argcA;
>    char *argvA;
>    gmx_hbond(argcA,argcvA);
>    int argcB;
>    char *argvB[];
>    grompp(argcB,argvB);
>  }
> return 0;
> }
> Over the first loop everything does as I expect it to run, but the
> return to mdrun causes a crash--- "illegal instruction".
> With the tool grompp I read out the last configuration "confout.gro"
> from the previous md-step and it writes a file "topol.tpr".
> Up to now I don`t know in which way to solve the problems of restarting
> mdrun.
> 
Just a wild guess, but it could have to do with the fact that mdrun sets 
an interrupt handler to catch signals. Maybe that has to be released at 
the end?

> Greetings,
> 
> Emanuel
> 
> 
> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se