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Re: [ESPResSo] Problems in Running Sample Scripts

From: Lorenzo Isella
Subject: Re: [ESPResSo] Problems in Running Sample Scripts
Date: Fri, 5 Oct 2007 11:25:01 +0200

Dear Ulf,
Thanks for your suggestion.
However, after creating the myconfig.h from myconfig-sample.h and
using the line
#define PARTIAL_PERIODIC, a new problem arises.
This is what I am doing:
./configure --without-mpi CPPFLAGS=-I/usr/include/tcl8.4
and then simply
 but this is the (part with the reported errors) outcome of the make command:

../fft.c: In function 'fft_init':
../fft.c:274: error: 'p3m' undeclared (first use in this function)
../fft.c:274: error: (Each undeclared identifier is reported only once
../fft.c:274: error: for each function it appears in.)
make[3]: *** [fft.o] Error 1
make[3]: Leaving directory
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory
make[1]: *** [all] Error 2
make[1]: Leaving directory
make: *** [all] Error 2

whereas before (i.e. same commands but without creating my own
configuration file) I could get Espresso installed.
Is this due to the fact that I have both a configuration file and I am
specifying some options in the ./configure command? I suppose this
should boil down to changing a few lines here and there, but so far I
have not achieved much.
Any suggestion is welcome.
Kind Regards


On 04/10/2007, Ulf Schiller <address@hidden> wrote:
> Hash: SHA1
> Hi Lorenzo,
> Lorenzo Isella wrote:
> > 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?).
> You need to compile with the feature PARTIAL_PERIODIC enabled. You can
> do this by copying the myconfig-sample.h file from the ESPResSo source
> directory to myconfig.h and uncommenting the line with
> Then re-compile ESPResSo and the error message should disappear.
> Best regards,
> Ulf
> - --
> Ulf D. Schiller   *   Room 1.404   *   Phone +49 6131 379-481
> Max Planck Institute for Polymer Research
> Theory Group
> D-55128 Mainz, Germany                   50° 0' N, 008° 16' E
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