[gmx-users] Finishing time donot showing

[Justin A. Lemkul]

XAvier Periole wrote:
> 
>>
>> >tpbconv -s md.tpr -f md_traj.chk.trr -o md_01.tpr -until 1000
>> this shows last step before crashing and starts from there until 1000
>>
>> then
>>
>> >mdrun -s md_01.tpr -o md_traj_01.trr -c minim_water.gro -g md.log -e 
>> minim_ener_01.edr
>>
> 
> Nothing seem particularly wrong! May be you write your trajectory file 
> too often! Did the original the indicated the same amount of data to be
> written? 
> 
> which version of gmx you are using? actually using the check point 
> file is relatively easy (-cpi fie.cpt to add to mdrun) and does all the 
> work for you!

Indeed.  There's even a step-by-step how-to on the Gromacs site!

http://www.gromacs.org/Documentation/How-tos/Extending_Simulations

-Justin

> 
>>
>> On Tue, Apr 20, 2010 at 7:50 PM, XAvier Periole <x.periole at rug.nl 
>> <mailto:x.periole at rug.nl>> wrote:
>>
>>
>>     On Apr 20, 2010, at 9:14 AM, Bharath.K wrote:
>>
>>         Hello all....
>>         i got a system crash at some steps..
>>         after creating the new .trr file using command tpbconv
>>
>>     trr file with tpbconv? you mean tpr?
>>
>>         and running MDS
>>
>>     what is MDS?
>>
>>         by mdrun command the approximate finishing time is not
>>         showing.....
>>         and also a warning is showing as
>>
>>         WARNING: this run may generate approximately 4583292 Mb of
>>         data....
>>
>>     That is a bit enormous
>>
>>
>>         is there any changes that i should do while giving the command
>>         and can i continue with this warning.....
>>
>>     Which exact command did you use?
>>
>>
>>
>>         -- 
>>         Bharath.K
>>         Ph-9535629260
>>         -- 
>>         gmx-users mailing list    gmx-users at gromacs.org
>>         <mailto:gmx-users at gromacs.org>
>>         http://lists.gromacs.org/mailman/listinfo/gmx-users
>>         Please search the archive at http://www.gromacs.org/search
>>         before posting!
>>         Please don't post (un)subscribe requests to the list. Use
>>         thewww interface or send it to gmx-users-request at gromacs.org
>>         <mailto:gmx-users-request at gromacs.org>.
>>         Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>>
>>
>>     -- 
>>     gmx-users mailing list    gmx-users at gromacs.org
>>     <mailto:gmx-users at gromacs.org>
>>     http://lists.gromacs.org/mailman/listinfo/gmx-users
>>     Please search the archive at http://www.gromacs.org/search before
>>     posting!
>>     Please don't post (un)subscribe requests to the list. Use thewww
>>     interface or send it to gmx-users-request at gromacs.org
>>     <mailto:gmx-users-request at gromacs.org>.
>>     Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>>
>>
>>
>>
>> -- 
>> Bharath.K.Chakravarthi
>> Ph:9535629260
>> -- 
>> gmx-users mailing list    gmx-users at gromacs.org 
>> <mailto:gmx-users at gromacs.org>
>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>> Please search the archive at http://www.gromacs.org/search before posting!
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================