[gmx-users] Restarting a crashed MD run

[bmmothan at ucalgary.ca]

Hi Tsjerk,

thank u for the answer. I checked my mdp file (nstvout=0). I just want to
make sure that since  nstvout=0 in my mdp file, and I used tpbconv means
that it generated the run from the beginning of the crashed run? not the
last frame? i


Belquis


> Hi Belquis,
>
> I think you have the same problem mentioned on this list a short while
> ago: you're trajectory (.trr) probably didn't contain velocities other
> than the first frame. Check the .mdp options (nstvout).
>
> Cheers,
>
> Tsjerk
>
> On 5/1/07, bmmothan at ucalgary.ca <bmmothan at ucalgary.ca> wrote:
>> Hello all,
>>
>> I restarted a crashed run due to power outage using these command
>> lines:
>>
>> tpbconv -s md0-30ns.tpr -f md0-30ns.trr -e  md0-30ns.edr -o
>> md0-30ns-C.tpr
>>
>> then
>>
>>
>> mdrun -s md0-30ns-C.tpr -e md0-30ns-C.edr -o  md0-30ns-C.trr -x
>> md0-30ns-C.xtc -c after_md0-30ns-C.gro -g  md0-30ns-C.log
>>
>>
>> The run was for 30 ns..However the new tpr started from time zero and
>> it
>> didnt do a continuation run from the crashed md. it is doing the whole
>> 30
>> ns again, instead of completing what was left from the first run. It
>> seems
>> I am missing something? would anyone plz direct me on how to do this?
>>
>> Thank you
>>
>> Belquis
>>
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>
>
> --
> Tsjerk A. Wassenaar, Ph.D.
> Junior UD (post-doc)
> Biomolecular NMR, Bijvoet Center
> Utrecht University
> Padualaan 8
> 3584 CH Utrecht
> The Netherlands
> P: +31-30-2539931
> F: +31-30-2537623
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