[gmx-developers] return to mdrun
Emanuel Peter
Emanuel.Peter at chemie.uni-regensburg.de
Wed Feb 25 13:44:02 CET 2009
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.
Greetings,
Emanuel
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