Hi Sascha,
if I am not mistaken, I think you have to set the pressure correction
for each non-bonded interaction you are using. From your output it
seems to work for A-A, but fail for A-B and B-B interactions. Try to
set the other two as well. If it still doesent work, please share your
full settings.xml file with us. If what I wrote helps, it seems to be
indeed a bug as it should be possible to pressure correct selected
interactions.
Cheers
Sebastian
Hey Victor,
i put the pressure section in the <non-bonded> section of <inverse>
and p_target is well written. I've tried now to run wjk pressure
correction instead... same problem... but the strange thing is that
when i set wjk votca tries to run 'pressure_cor_simple.pl' instead of
'pressure_cor_wjk.pl':
Energy Average Err.Est. RMSD Tot-Drift
-------------------------------------------------------------------------------
Pressure 169.74 0.51 57.1507 1.25074
(bar)
New pressure 169.74
an error occurred:
property not found: pressure
an error occurred:
property not found: pressure
Apply simple pressure correction for interaction B-B
Running subscript 'pressure_cor_simple.pl 169.74 B-
B.pressure_correction'(from tags pressure_cor simple)
csg_get_interaction_property: csg_property failed on getting value
inverse.post_update_options.pressure.simple.scale and no default given
##########################################################################################################################################################################
#
#
#
ERROR:
#
# do_external: subscript /home/lusiterrae/votca/share/votca/scripts/
inverse/pressure_cor_simple.pl 169.74 B-B.pressure_correction (from
tags pressure_cor simple) failed #
#
#
######################################################################################################################
I'm using Votca last release.
Is there any possibility of being a bug?
Many regards,
Sacha
On Nov 8, 4:02 pm, Victor Ruehle <[email protected]> wrote:
Hey,
hmm, error message seems a bit misleading here. Did you put it in the
sub tag <inverse> in non-bonded? so full path is
cg.non-bonded.inverse.post_update_options.pressure.simple.scale
and
cg.non-bonded.inverse.p_target
be aware the _, not - in p_target
Best,
Victor
2011/11/8 Sacha Mould <[email protected]>:
> Hi all,
> i'm trying to use simple pressure correction on my coarse-grained
> simulation but it seems that i'm having some troubles to set it up.
> After the first IBI iteration while votca is doing the post-updates
> and error appears. This is what is written on the last lines of the
> log file:
> Energy Average Err.Est. RMSD Tot-Drift
>
-------------------------------------------------------------------------------
> Pressure 168.538 1.5 58.0002 -0.923779
> (bar)
> New pressure 168.538
> an error occurred:
> property not found: pressure
> an error occurred:
> property not found: pressure
> Apply simple pressure correction for interaction B-B
> Running subscript 'pressure_cor_simple.pl 168.538 B-
> B.pressure_correction'(from tags pressure_cor simple)
> csg_get_interaction_property: csg_property failed on getting value
> inverse.post_update_options.pressure.simple.scale and no default given
>
###########################################################################################################################################################################
> #
> #
> #
> ERROR:
> #
> # do_external: subscript /home/lusiterrae/votca/share/votca/scripts/
> inverse/pressure_cor_simple.pl 168.538 B-B.pressure_correction (from
> tags pressure_cor simple) failed #
> #
> #
>
###########################################################################################################################################################################
> On the non-bonded interaction section of the settings file i'm
> assigning:
> <post_update>pressure</post_update>
> <post_update_options>
> <pressure>
> <type>simple</type>
> <do>0 0 1</do>
> <simple>
> <scale>0.35586102</scale>
> </simple>
> </pressure>
> </post_update_options>
> In addition, i'm assigning <p-target>1</p-target>.
> I wonder what could be missing???
> Thanks a lot in advance.
> Sacha
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