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:
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<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
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