On Wed, Apr 1, 2020 at 8:40 AM Dongze Wang <[email protected]> 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.
> 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. 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 > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/06572025-a62c-4989-ac19-a6b1776e0b4d%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e5nEKmDz%2B%2BiDjR8_iPC243Jeh9tGDzpHxgHOSrcgsazLA%40mail.gmail.com.
