Thank you for your reply. Now I changed the bead type from Bead1 to F1 in the setting file and it is working. Please find the version below that I am using.
ws7@ws7:/usr/local/share/votca/csg-tutorials/spce/ibi_lammps$ csg_call --version csg_call, version 1.6 gitid: d8d9ab8 On Wednesday, May 27, 2020 at 6:25:09 PM UTC+5:30, Christoph Junghans wrote: > > On Wed, May 27, 2020 at 2:41 AM sandip khan <[email protected] > <javascript:>> wrote: > > > > 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 > Using the latest stable version (1.6), I get: > List of molecules: > molecule: 1 Be1 beads: 1 > 0 Name Bead1 Type Bead1 Mass 18.0154 Resnr 1 Resname DUM Charge 0 > molecule: 2 Be1 beads: 1 > 1 Name Bead1 Type Bead1 Mass 18.0154 Resnr 2 Resname DUM Charge 0 > > which has type "Bead1" (instead of "F1"). > > Please make sure you are using the latest version. > Check your version by running: csg_call --version. > > Christoph > > > > > 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 > >> > >> > >> > > -- > > Join us on Slack: https://join.slack.com/t/votca/signup > > --- > > 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] <javascript:>. > > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/d3a8c7ae-efce-4e10-9f63-8ee3c1ff0f70%40googlegroups.com. > > > > > > -- > Christoph Junghans > Web: http://www.compphys.de > -- Join us on Slack: https://join.slack.com/t/votca/signup --- 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/8ff3935e-2b30-491f-938d-ea16e7c45e5b%40googlegroups.com.
