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.abra...@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.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 <%2B%2061%203%209903%209187> >> E-mail: emanuel.bi...@monash.edu >> www.pharm.monash.edu.au >> >> -----Original Message----- >> From: 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 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 >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> Please don't post (un)subscribe requests to the list. Use the >> www interface or send it to gmx-users-requ...@gromacs.org. >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> Please don't post (un)subscribe requests to the list. Use the >> www interface or send it to gmx-users-requ...@gromacs.org. >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> > > > > -- > Ahmet YILDIRIM > > > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Ahmet YILDIRIM
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
