[gmx-users] About Checkpoint error in gromacs 4.6

Justin Lemkul jalemkul at vt.edu
Sun Jun 2 04:36:00 CEST 2013

On 6/1/13 9:51 PM, vidhya sankar wrote:
> Respected Erik Marklund,
>                                            Thank you for your reply When i run with a
> -noappend option from the
> checkpoint it runs well but Ooutput files are in Different Names The
> files Are not merged (are not Continues)

Precisely what -noappend is designed to do.  Either you append (and keep the old 
file names, adding new content to them) or you don't append (and get new files 
that take up from where the last interval of simulation time left off).


> ./mdrun_d  -s CNTPEPRSOLNPT.tpr  -cpi CNTPEPRSOLNPT_prev.cpt  -v -nt 8 -deffnm CNTPEPRSOLNPT -noappend


Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list