[gmx-users] Running a crashed run

Justin A. Lemkul jalemkul at vt.edu
Fri Jan 21 02:48:32 CET 2011

bharat gupta wrote:
> Hi,
> I am running a crashed run (orgininally for a 3ns simulation) but at the 
> time of rerunning I forgot to assign -v tag in the command and now I an 
> not able to know at which step the simulation is going on .. For that I 
> check the state.cpt file , actually there are two .cpt files one with 
> state.cpt and other with state_prev.cpt (this one got created while 
> rerunning the simulation) in one file its showing last frame as 926 and 
> other file as 924 so I don't know at what step the simulation is going 
> on (originally I kept for 1500000 steps). Can anybody let me know how to 
> find out at what time is this simulation going on ??

This simulation picks up from whichever .cpt file you told mdrun to use.  If you 
want to know where in the simulation you are, use the "tail" command to have a 
look at your .log file.


> -- 
> Bharat
> Ph.D. Candidate
> Room No. : 7202A, 2nd Floor
> Biomolecular Engineering Laboratory
> Division of Chemical Engineering and Polymer Science
> Pusan National University
> Busan -609735
> South Korea
> Lab phone no. - +82-51-510-3680, +82-51-583-8343
> Mobile no. - 010-5818-3680
> E-mail : monu46010 at yahoo.com <mailto:monu46010 at yahoo.com>


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


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