【Force Matching】An error shows up: terminate called after throwing an instance of 'std::runtime_error'

[Dongze Wang]

Dear all,

When I try to do force matching, this error was showed up:

------------------------------

..................

..................

You are using VOTCA!

hey, somebody wants to forcematch!

Using constrained Least Squares!

 

Reading frame, timestep 100

Reading frame, timestep 200

Reading frame, timestep 300

Reading frame, timestep 400

terminate called after throwing an instance of 'std::runtime_error'

  what():  constrained_qrsolve_zero_column_in_matrix

Aborted (core dumped)

------------------------------

My system has 5 beads type, and I was trying to do for one bond type, here is my fmatch.xml:

------------------------------

<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>

  

  <bonded>

    <!-- name of the interaction -->

    <name>BondType1</name>

    <fmatch>

      <min>1</min>

      <max>12</max>

      <step>0.005</step>

      <out_step>0.001</out_step>

    </fmatch>

  </bonded>

</cg>

------------------------------

I don`t know what happens, please give me your advise.

And, some necessay files for force matching tutorials are missing. For example, there has not a file called topol.tpr in /opt/votca_git_master/csg-tutorials/hexane/atomistic/ which is needed for that. Thanks for your help.

Dongze

[Christoph Junghans]

On Wed, Apr 1, 2020 at 8:40 AM Dongze Wang
<dongzeale...@gmail.com> wrote:
>
> Dear all,
>
> When I try to do force matching, this error was showed up:
>
> ------------------------------
> ..................
> ..................
> You are using VOTCA!
>
> hey, somebody wants to forcematch!
>
> Using constrained Least Squares!
>
> Reading frame, timestep 100
> Reading frame, timestep 200
> Reading frame, timestep 300
> Reading frame, timestep 400
> terminate called after throwing an instance of 'std::runtime_error'
> what(): constrained_qrsolve_zero_column_in_matrix

That error mean there are zeros in your matrix and hence it cannot be inverted.
So you need to increase the bin size or make the range smaller.

You need to execute "run.sh" in that folder, topol.tpr will be
generated by the first command in there:
https://github.com/votca/csg-tutorials/blob/master/hexane/atomistic/run.sh#L3

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