Error while Creating LT file from data generated by VMD for LAMMPS using topotool

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1

Dear Users,
I have build a system (particle having a finite radius) in VMD and generated the data file for LAMMPS using the command ’ topo writelammpsdata file.data sphere’ ( using sphere atom_style) and from this data file I tried to generate a LT file by using the command ’ ltemplify.py -name POLY poly.data > poly.lt ’ but I am getting an error as follows;
ltemplify.py v0.54.0 2017-10-03
reading file “me2.data”
Ignoring line “LAMMPS data file. CGCMM style. atom_style sphere generated by VMD/TopoTools v1.7 on Thu Dec 13 22:51:31 IST 2018”
Ignoring line “2 atoms”
Ignoring line “0 bonds”
Ignoring line “0 angles”
Ignoring line “0 dihedrals”
Ignoring line “0 impropers”
Ignoring line “2 atom types”
Ignoring line “0 bond types”
Ignoring line “0 angle types”
Ignoring line “0 dihedral types”
Ignoring line “0 improper types”
reading “Atoms”
Traceback (most recent call last):
File “/usr/bin/ltemplify.py”, line 3590, in
main()
File “/usr/bin/ltemplify.py”, line 823, in main
assert(type(atomtype) is int)
AssertionError

How to solve this error?
Please give me some suggestions…

Thanks in Advance

  • Rahul
2

don't you have to specify the atom style in some way on your command line?
the number and content of the Atoms section changes depending on the
atom style in use and there is no simple way to auto-detect it.

axel.

3

Thank you

don’t you have to specify the atom style in some way on your command line?
the number and content of the Atoms section changes depending on the
atom style in use and there is no simple way to auto-detect it.

axel.