[gmx-developers] mdrun continuation

Emanuel Peter Emanuel.Peter at chemie.uni-regensburg.de
Thu Mar 5 11:51:27 CET 2009


Dear developers,

I tried to change the mdrun-main program to a kind of a function and
then to do a run that follows a first run in a for - loop.
The problem is that you cannot call mdrun for a second time.
There is always the following error :'Illegal instruction' after reading
the topol.tpr file when I want to call mdrun a second time in this loop.
I know that there could be variables that persist after the first run
and make troubles in the second call of mdrun.
Could you please send me some suggestions in which way I should change
this mdrun.c ?

Thank you in advance!

Emanuel





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