[ESPResSo] Re: Thermostat remedy and checkpoint files

[Christopher Jesudason]

Hi,
1) The thermostat problem was solved here by using
another myconfig.h file , which means there are
internal clashes in the headers.
2) The checkpoint_set read and write could not work;
on changing the myconfig defining External Forces, it
could read, but  not properly because it could not
integrate since one of the particles was said to be
outside the box.(This occur ed even with the
invalidate command which was so strangely described
that I could not really understand it) I had to
manually use a Blockfile in order to store my
configurations for the next run by some type of
Blockfilewrite command; by the way, this problem was
encountered by others in the group here in Sweden;
they encountered many problems.
Chris
--- Christopher Jesudason <address@hidden>
wrote:

> thank you for the tutorial and taking note of the
> fact
> that my queries do not appear in the threads.  I
> will
> study it . I need some help initially concerning
> scaling  the units and choice of parameters and how
> to
> convert from lab MKS units for instance to the units
> used for the simulation. also the number of runs,
> and
> the way the analysis is done; for instance is it
> done
> in terms of dumps that are then averaged again? I
> could not find too much discussion on this aspect 
> in
> the tutorial.
> Chris
> --- Olaf Lenz <address@hidden> wrote:
> 
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> > 
> > Hello again!
> > 
> > Christopher Jesudason wrote:
> > > 1) My request is not put up on the thread or
> date
> > of
> > > the mailing list .
> > 
> > Do you want to ask why this request does not
> appear
> > on the mailing list
> > archive?
> >
>
(http://th.physik.uni-frankfurt.de/pipermail/espresso/)
> > Or what?
> > In case of your first mailing (Fwd: Welcome...),
> the
> > reason is simply
> > that the software has interrupted the mail as it
> > looks like an
> > administrative mailing and not one really intended
> > for the list.
> > Therefore it is not taken into the list.
> > 
> > As for this mailing, I don't know. I will check
> it,
> > it looks as though
> > the mailing lists are still not set up correctly.
> > Thanks for the hint!
> > 
> > > 2) I have no means to control or modify prorams
> in
> > the
> > > computers I am using at Stockholm University and
> > would
> > > be grateful if anybody could provde me with the
> > tcl
> > > script for tutorial.tcl concerning
> > polyelectrolytes.
> > 
> > First, you could have easily downloaded the
> > ESPResSo-archive and fetch
> > the file from there, without installing it or
> > modifying anything on the
> > computers. Still, for the sake of simplicity, I
> have
> > attached the file.
> > Be aware that it might not work with the old
> version
> > of ES!
> > Also, be aware that ES is not a software that is
> > intended to be
> > installed on a computer to be used by all users,
> but
> > it is intended to
> > be compiled and used locally in your user account.
> > If you are using any
> > Unix system, this should not pose any problems.
> You
> > do not need to
> > modify any software that is installed on the
> > machine. If you do not
> > manage to compile ES yourself, you will not be
> able
> > to achieve very much
> > with it.
> > So I still recommend that you download the current
> > ES distribution and
> > use it, instead of the old version that somehow
> > seems to be installed
> > (?) on your machines. In fact, the chapter on
> > installation and
> > compilation of the User's Guide at
> > 
> > 
> >
>
http://espressowiki.mpip-mainz.mpg.de/espresso/ug.pdf
> > 
> > is the only one that can be considered as complete
> > right now, so that
> > you should be able to learn how to compile ES from
> > it.
> > 
> > Best regards
> >     Olaf
> > 
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> > 
> >
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> > 
> 
> 
> 
>        
>
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