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[ESPResSo] Problems in Running Sample Scripts


From: Lorenzo Isella
Subject: [ESPResSo] Problems in Running Sample Scripts
Date: Thu, 4 Oct 2007 16:42:12 +0200

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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