[gmx-users] calculation time

[Mark Abraham]

On 19/10/2011 5:04 PM, ahmet y?ld?r?m wrote:
> For example;
>
> grompp -f run.mdp -p topol.top -c pr.gro -n index.ndx -o run.tpr
> mdrun -v -deffnm run
>
> ...
> 15000000 steps,  30000.0 ps.
> step 100, will finish Sun Nov 27 19:11:00 2011
>
> Sometimes it shows as the following:
> 15000000 steps,  30000.0 ps.
> That is, there is not "will finish Sun Nov 27 19:11:00 2011" sentence

It only writes it when certain conditions are true (e.g. step number is 
at least as large as nstlist), and it only appears when the file system 
decides to write the buffer to the destination screen/file.

Mark

>
>
> 2011/10/19 Emanuel Birru <Emanuel.Birru at monash.edu 
> <mailto:Emanuel.Birru at monash.edu>>
>
>     You can get them in the log file. (At the bottom)
>
>     Cheers,
>
>
>
>
>
>
>
>     =========================================================
>     Emanuel Birru
>     PhD Candidate
>
>     Faculty of Pharmacy and Pharmaceutical Sciences
>     Monash University (Parkville Campus)
>     381 Royal Parade, Parkville
>     Victoria 3052, Australia
>
>     Tel: Int + 61 3 9903 9187 <tel:%2B%2061%203%209903%209187>
>     E-mail: emanuel.birru at monash.edu <mailto:emanuel.birru at monash.edu>
>     www.pharm.monash.edu.au <http://www.pharm.monash.edu.au>
>
>     -----Original Message-----
>     From: gmx-users-bounces at gromacs.org
>     <mailto:gmx-users-bounces at gromacs.org>
>     [mailto:gmx-users-bounces at gromacs.org
>     <mailto:gmx-users-bounces at gromacs.org>] On Behalf Of Mark Abraham
>     Sent: Wednesday, 19 October 2011 3:08 PM
>     To: Discussion list for GROMACS users
>     Subject: Re: [gmx-users] calculation time
>
>     On 19/10/2011 5:26 AM, ahmet y?ld?r?m wrote:
>     > Dear users,
>     >
>     > Sometimes, in the end ( in production simulation), Gromacs doesn't
>     > show calculation/finish time on screen, why? How can we show it?
>
>     I don't know what you mean.
>
>     Mark
>     --
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>
> -- 
> Ahmet YILDIRIM
>
>

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