On Tue, Apr 7, 2020 at 6:32 AM Dongze Wang <[email protected]> wrote: > > 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. 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 > > -- > 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/a061d1a8-be5e-45ce-b37f-06cff34cac36%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/CAHG27e6wDstbdnhv2zyqJB_CWuwucXUePmWVK9M%2BUPR1eu%2B9jg%40mail.gmail.com.
