[gmx-users] checkpoint

[Justin A. Lemkul]

Quoting jayant james <jayant.james at gmail.com>:

> Hi!
> I recently installed GROMACS 4.0 and in the md.log file (pasted below) I
> found the "writing check point........" statement.  This was not there in
> the previous versions of GROMACS. Is this to be expected or is this an
> indication that some thing is going wrong?

This is a new feature in Gromacs 4.0; see the release notes:

http://www.gromacs.org/content/view/181/132/

-Justin

> Thanks
> JJ
> Writing checkpoint, step 58060 at Thu Feb 12 09:09:31 2009
>
> Writing checkpoint, step 59140 at Thu Feb 12 09:24:32 2009
>
>            Step           Time         Lambda
>           60000       60.00000        0.00000
>
> Writing checkpoint, step 60000 at Thu Feb 12 09:36:31 2009
>
>    Energies (kJ/mol)
>         G96Bond       G96Angle    Proper Dih.  Improper Dih.          LJ-14
>     5.97995e+03    7.39308e+03    3.31574e+03    2.12446e+03    1.21354e+03
> "md.log" 634L, 23758C                                        550,0-1
> 87%
>
>
>
> --
> Jayasundar Jayant James
>
> www.chick.com/reading/tracts/0096/0096_01.asp)
>



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

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/

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