Re: [ESPResSo-users] Question about the two compilation methods given in the manual

[Axel Arnold]

Hi!

I think the answer is actually very short - it is a bug in the tar file.

For some reason, the latest tar.gz contains a myconfig-final.h in the src 
directory with a lot of features active. If you compile in the source 
directory, of course it gets overwritten, but not in a build directory. And 
unfortunately, the source directory has priority over the build directory, so 
you end up with the wrong file there.

@Olaf: Looks like the set that is left over is myconfig-maxset.h, can be that 
it is left from Jenkins testing?

Regards,
Axel

On Thursday 05 July 2012, Olaf Lenz wrote:
> Hi Kai Yang!
> 
> Thanks for the very cleanly written problem report! It's a pleasure to
> reply to such a report - it contains all required information, and there
> are no demands. I hope that the speed and length of the reply honor this.
> 
> On 07/05/2012 10:29 AM, Kai Yang wrote:
> >> code_info
> > 
> > ESPResSo-3.1.0 { Compilation status { FFTW } { CONSTRAINTS } {
> > COMFIXED } { NPT } { COMFORCE } { PARTIAL_PERIODIC } { LENNARD_JONES
> > 
> >  } { EXTERNAL_FORCES } { TABULATED } { BUCKINGHAM } { SOFT_SPHERE } {
> >  LJCOS } { LENNARD_JONES_GENERIC } { MASS } { BOND_ANGLE_COSINE } {
> > 
> > ELECTROSTATICS } { LJCOS2 } { MPI_CORE } { MORSE } { FORCE_CORE } {
> > EXCLUSIONS } }
> 
> This is the default set of features and is what is supposed to be the
> outcome in both cases.
> 
> >> code_info
> > 
> > ESPResSo-3.1.0 { Compilation status { FFTW } { CONSTRAINTS } {
> > ROTATIONAL_INERTIA } { BOND_ENDANGLEDIST_HARMONIC } { GAY_BERNE } {
> > BOND_ENDANGLEDIST } { COMFIXED } { INTER_RF } { NPT } { COMFORCE } {
> > 
> >  LB_BOUNDARIES } { HERTZIAN } { BOND_ANGLEDIST_HARMONIC } {
> > 
> > PARTIAL_PERIODIC } { LENNARD_JONES } { LJ_ANGLE } { OVERLAPPED } {
> > MOLFORCES } { BMHTF_NACL } { MODES } { EXTERNAL_FORCES } { TABULATED
> > 
> >  } { BUCKINGHAM } { LANGEVIN_PER_PARTICLE } { SOFT_SPHERE } { LJCOS }
> >  { LENNARD_JONES_GENERIC } { MASS } { SMOOTH_STEP } {
> > 
> > BOND_ANGLE_COSINE } { VIRTUAL_SITES_RELATIVE } { ELECTROSTATICS } {
> > LJCOS2 } { BOND_ANGLEDIST } { LB } { BOND_VIRTUAL } { NEMD } {
> > LB_ELECTROHYDRODYNAMICS } { MORSE } { DIPOLES } { ROTATION } {
> > COLLISION_DETECTION } { EXCLUSIONS } }
> 
> This is not what should happen, and I'm very surprised, as it contains a
> number of very uncommon features.
> 
> Usually, this should only happen if out of some reason the build system
> found a wrong myconfig.h.
> 
> The build system looks for the myconfig.h-files in the following
> locations, in that order:
> 
>    $builddir/myconfig.h
>    $srcdir/myconfig.h
>    $srcdir/src/myconfig-default.h
> 
> Does any of these files exist and contain the features that you saw in
> the build?
> 
> If not, could you please check the file $builddir/src/myconfig-final.h?
> That is the config file that is actually used for the build, and it
> should be a copy of the file above.
> 
> If that doesn't help, please send me the file "config.log" that you
> should find in the build directory.
> 
> > The information given by two methods is different! Why does this
> > difference produce? Will the compile methods influence the simulation
> > results?
> 
> If you do not specify your own myconfig.h, both ways of compiling
> ESPResSo should in theory generate the same binary with the same default
> features (that you can see in $srcdir/src/myconfig-default.h). In your
> case, there seems to be some kind of problem.
> 
> Simulations should usually not produce different results when different
> features are turned on. In the worst case, the simulation does not run
> at all, or it runs slower.
> 
> > Which compile methods should I choose?
> 
> I always suggest people to use out-of-source builds, as this allows you
> to compile various binaries with different features and compile flags
> from the same sources. However, if you just plan a single build as you
> are going to use a single set of features anyway, an in-source build
> should suffice.
> 
> Olaf


-- 
JP Dr. Axel Arnold      Tel: +49 711 685 67609
ICP, Universität Stuttgart      Email: address@hidden
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70569 Stuttgart, Germany