Thanks Christoph for your prompt reply. I have installed either master or
stable version of Votca. I looked into the Cmakelists.txt and it is written
as project version 1.6 and I installed it under /usr/local/
I am using ubuntu 16.04 LTS
Here is the output of "csg_dump --top spce.data"
WARNING: The votca lammps data reader is only able to read lammps files
formatted in the following styles:
angle
atom
bond
full
molecule
These styles use the following formats in the atom block:
atom-ID molecule-ID atom-type charge x y z
atom-ID molecule-ID atom-type charge x y z nx ny nz
atom-ID molecule-ID atom-type x y z
atom-ID molecule-ID atom-type x y z nx ny nz
atom-ID atom-type x y z
atom-ID atom-type x y z nx ny nz
I have 2180 beads in 2180 molecules
Boundary Condition: orthorhombic
Box matix: 4.031 0 0
0 4.031 0
0 0 4.031
List of residues:
0 name: DUM id: 0
1 name: DUM id: 1
2 name: DUM id: 2
3 name: DUM id: 3
4 name: DUM id: 4
5 name: DUM id: 5
6 name: DUM id: 6
---
---
---
List of molecules:
molecule: 1 F1 beads: 1
0 Name F1 Type F1 Mass 18.0154 Resnr 1 Resname DUM Charge 0
molecule: 2 F1 beads: 1
1 Name F1 Type F1 Mass 18.0154 Resnr 2 Resname DUM Charge 0
molecule: 3 F1 beads: 1
2 Name F1 Type F1 Mass 18.0154 Resnr 3 Resname DUM Charge 0
Thanks,
Sandip
On Wednesday, May 27, 2020 at 12:29:57 AM UTC+5:30, sandip khan wrote:
>
> Dear All,
>
> I was running the ibi tutorial with lammps for spce water model. I
> got following error in the inverse.log file for step001. However lammps
> simulation done in folder "step-001"
>
> Topology does not have beads of type "Bead1"
> This was specified in type1 of interaction "CG-CG"
>
> Callstack:
> /usr/local/share/votca/scripts/inverse/inverse.sh - linenumber 266
> do_external - linenumber 176 in
> /usr/local/share/votca/scripts/inverse/functions_common.sh
> /usr/local/share/votca/scripts/inverse/update_ibi.sh - linenumber
> 31
> for_all - linenumber 22 (see 'csg_call --cat function for_all')
> do_external - linenumber 19 (see 'csg_call --cat
> function do_external')
>
> /usr/local/share/votca/scripts/inverse/calc_rdf_generic.sh - linenumber 84
> critical - linenumber 4 (see 'csg_call --cat
> function critical')
> die - linenumber 2 (see 'csg_call --cat
> function die')
>
> #############################################################################################################################################################################
> #########
> #
>
>
>
> #
> #
> ERROR:
>
>
>
> #
> # critical: 'csg_stat --nt 20 --options
> /home/ws7/Downloads/share/votca/csg-tutorials/spce/ibi_lammps/settings.xml
> --top spce.data --trj traj.dump --begin 0 --first-frame 0'
> failed #
> # For details see the logfile
> /home/ws7/Downloads/share/votca/csg-tutorials/spce/ibi_lammps/inverse.log
>
>
> #
> #
>
>
>
> #
>
> #############################################################################################################################################################################
> #########
> die: (called from 19206) CSG_MASTER_PID is 16324
>
> Any thought on this.
>
> Thanks,
> Sandip
>
>
>
>
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