[gmx-developers] Checkpoint run will start without checkpoint file

David Chalmers David.Chalmers at monash.edu
Tue Jan 10 21:50:13 CET 2012

Dear all,

I have just tried to restart a gromacs run using a checkpoint file

mpirun mdrun_mpi -s run5.tpr -cpi run6.cpt -append -deffnm run6

However, I made a mistake and run6.cpt does not exist.  However, the run
started anyway, from the beginning.  It seems that more useful behaviour
would be for mdrun to die if -cpi is specified but the .cpt file is not




David Chalmers                                     Ph:  + 61 3 9903 9110
Senior Lecturer                                    Fax: + 61 3 9903 9582

Faculty of Pharmacy and Pharmaceutical Sciences
Monash Institute of Pharmaceutical Sciences
Monash University (Parkville Campus)
381 Royal Parade, Parkville, Vic 3052, Australia

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