[gmx-developers] return to mdrun
David van der Spoel
spoel at xray.bmc.uu.se
Wed Feb 25 14:25:24 CET 2009
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)
> declaration of argc and argv
> int argc;
> char *argv;
> int argcA;
> char *argvA;
> int argcB;
> char *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
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
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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
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