convert potential to lammps format ---- ERROR: do_external: subscript

[Dongze Wang]

Hi, Dear all,

After force matching I try to convert my *.pot file into lammps format. According to Manual and some Tutorials I write my script like below:

<cg>

  <!-- fmatch section -->

  <fmatch>

    <!-- use constraint LS solver -->

    <constrainedLS>true</constrainedLS>

    <!-- Number of frames for block averaging -->

    <frames_per_block>5</frames_per_block>

  </fmatch>

  <non-bonded>

    <!-- name of the interaction -->

    <name>2-2</name>

    <type1>2</type1>

    <type2>2</type2>

    <min>3.5</min>

    <max>26</max>

    <step>0.1</step>

    <fmatch>

      <min>3.5</min>

      <max>26</max>

      <step>0.15</step>

      <out_step>0.01</out_step>

    </fmatch>

  </non-bonded>

  <inverse>

    <lammps>

      <table_begin>1</table_begin>

      <table_bins>0.02</table_bins>

      <pot_max>10000</pot_max>

      <table_end>10.0</table_end>

    </lammps>

  </inverse>

</cg>

And I used command: csg_call --options fmatch.2-2.xml --ia-name 2-2 --ia-type non-bonded convert_potential lammps --clean 2-2.pot  2-2.table

When I try to use almost same code to convert it to Gromacs format, it done successful, for lammps there shows an ERROR:

############################################################################################################

#                                                                                                          #

# ERROR:                                                                                                   #

# do_external: subscript                                                                                   #

# /opt/votca_git_master/build/share/votca/scripts/inverse/potential_to_lammps.sh --clean 2-2.pot 2-2.table #

# (from tags convert_potential lammps) failed                                                              #

# Details can be found above                                                                               #

#                                                                                                          #

############################################################################################################

Terminated

Oringinal file is attached.

Thanks for your help

Dongze

[Christoph Junghans]

There was actually a bug in the script, which I fixed here:
https://github.com/votca/csg/pull/506, you can workaround the issue by
running the script without the "--clean" option.

Looking at the output, you will also need to add
<program>lammps</program> to your fmatch.2-2.xml under the <cg>
<inverse> section as otherwise some script will fail back to gromacs.

Christoph

> Thanks for your help
> Dongze
>

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--
Christoph Junghans
Web: http://www.compphys.de