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.bi...@monash.edu
<mailto:emanuel.bi...@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.bi...@monash.edu <mailto:emanuel.bi...@monash.edu>
www.pharm.monash.edu.au <http://www.pharm.monash.edu.au>
-----Original Message-----
From: gmx-users-boun...@gromacs.org
<mailto:gmx-users-boun...@gromacs.org>
[mailto:gmx-users-boun...@gromacs.org
<mailto:gmx-users-boun...@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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