[gmx-users] calculation time

[ahmet yıldırım]

Thanks for your reply
I dont understand "step number is at least as large as nstlist". can you
some explain?
Furthermore, if the file system doesnt write the buffer to the destination
screen/file, then does that mean there is a problem? for example
if it shows as the following:
15000000 steps,  30000.0 ps.

2011/10/19 Mark Abraham <Mark.Abraham at anu.edu.au>

>  On 19/10/2011 5:04 PM, ahmet yıldırım 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>
>
>> 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 <%2B%2061%203%209903%209187>
>> E-mail: emanuel.birru at monash.edu
>> www.pharm.monash.edu.au
>>
>> -----Original Message-----
>> From: 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 yıldırım 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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-- 
Ahmet YILDIRIM
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