Re: [ESPResSo] Problems in Running Sample Scripts

[Tristan Bereau]

Hi,

ESPResSo uses what's called FEATURES that are not necessarily
implemented in the default configuration.
Most probably, the PARTIAL_PERIODIC feature was not implemented by
default when you installed ESPResSo.
To do so, you need a 'myconfig.h' file in your Espresso directory.
When you untar Espresso, you can find in the main folder a
'myconfig-sample.h'. Just rename it myconfig.h, and uncomment all the
features you need.
For example, there will be a line:
/* #define PARTIAL_PERIODIC */
delete the slashes and stars at the beginning and end of the line to
make it active at installation.

Then you just need to reinstall Espresso (./configure, etc.).

Note that you don't necessarily want *all* the features to be active, it
would slow down ESPResSo...

Best,

Tristan


Lorenzo Isella wrote:
> Dear All,
> I think I solved most of my problems with the Espresso and VMD
> installation (I can now run the tutorial tcl file), but I am
> experiencing problems with some other sample scripts, see e.g. what
> happens next:
> 
> $ ./Espresso harmonic-oscillator.tcl
> 0: Script directory: /home/iselllo/Espresso/lib/espresso/scripts
> 
> *******************************************************
> *                                                     *
> *                    - Espresso -                     *
> *                    ============                     *
> *      A MPI Parallel Molecular Dynamics Program      *
> *                                                     *
> *                                                     *
> * (c) 2002-2006                                       *
> * Max-Planck-Institute for Polymer Research           *
> * Mainz, Germany                                      *
> *                                                     *
> *******************************************************
> 
> 
> =======================================================
> =   Sample script 4: harmonic_oscillator.tcl         =
> =======================================================
> 
> Program Information:
> ESPResSo: 2.0.2l, Last Change: April 17th, 2007
> { Compilation status { MPI fake } { FFTW2 } { ELECTROSTATICS } {
> LENNARD_JONES } }
> { Debug status { MPI_CORE FORCE_CORE } }
> 
> periodic cannot be set since PARTIAL_PERIODIC not configured.
>     while executing
> "setmd periodic  0 0 0"
>     (file "harmonic-oscillator.tcl" line 72)
> 
> I wonder if this is due to some mistake I made during the compilation
> of espresso (should I have used some flag?).
> Kind Regards
> 
> Lorenzo
> 
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