Hi, csg_call --version gives me
csg_call, version 1.3-dev hgid: 199ec5b0c191 Also, during my build , I did not set -DWITH_GMX=OFF and neither I did provide paths to any of the gromacs dependencies (build did not complain). This case this not work. I tried building above version setting gromacs dependencies and it works. Cheers, Vikram From: Christoph Junghans Sent: Thursday, February 05, 2015 7:39 PM To: votca@googlegroups.com 2015-02-05 9:54 GMT-07:00 Vikram Reddy <vikram.theind...@gmail.com>: > Thank you, it works now. I did not install the gromacs interface earlier, > thinking that I would not need it. This probably installs interfaces for all > the other MD programs as well, including lammps. So, including gromacs > libraries solved the problem. No, this error had nothing to do with the gromacs interface. Even after compiling VOTCA 1.3-dev without gromacs $ ./build -Wcdu -DWITH_GMX=OFF tools csg and running $ csg_stat --options settings.xml --top topol.xml --trj 1.dump --begin 0 --first-frame 0 begin to calculate distribution functions # of bonded interactions: 0 # of non-bonded interactions: 1 Reading frame, timestep 0 WARNING: topology created from .dump file, masses, charges, types, residue names are wrong! I have 2180 beads in 2180 molecules Reading frame, timestep 0 written CG-CG.dist.new I could not reproduce the error. So I guess you had an old/buggy version of the lammps reader, which is now updated. Which version of VOTCA are you using? (run "csg_call --version") Christoph > > Thanks again. > Cheers, > Vikram > > On Wednesday, February 4, 2015 at 9:18:33 PM UTC+1, Vikram Reddy wrote: >> >> Dear Votca users, I am just starting to use votca with lammps. I tried >> running the example 'csg-tutorials/spce/ibi_lammps'. I didn't change >> anything in the given script (except for the lammps command). I get the >> following error and I don't seem to understand why. Please help. Thanks in >> advance. >> >> Running critical command 'csg_stat --nt 64 --options >> /home/va83ruvu/votca/src/csg-tutorials/spce/ibi_lammps/settings.xml --top >> topol.xml --trj traj.dump --begin 0 --first-frame 0' >> an error occurred: >> boost::bad_any_cast: failed conversion using boost::any_cast >> >> Callstack: >> /home/va83ruvu/votca/share/votca/scripts/inverse/inverse.sh - linenumber >> 263 >> do_external - linenumber 175 in >> /home/va83ruvu/votca/share/votca/scripts/inverse/functions_common.sh >> /home/va83ruvu/votca/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') >> >> /home/va83ruvu/votca/share/votca/scripts/inverse/calc_rdf_generic.sh - >> linenumber 73 >> critical - linenumber 4 (see 'csg_call --cat >> function critical') >> die - linenumber 2 (see 'csg_call --cat >> function die') >> >> ############################################################################################################################################################################### >> # >> # >> # ERROR: >> # >> # critical: 'csg_stat --nt 64 --options >> /home/va83ruvu/votca/src/csg-tutorials/spce/ibi_lammps/settings.xml --top >> topol.xml --trj traj.dump --begin 0 --first-frame 0' failed # >> # For details see the logfile >> /home/va83ruvu/votca/src/csg-tutorials/spce/ibi_lammps/inverse.log >> # >> # >> # >> >> ############################################################################################################################################################################### >> die: (called from 48760) CSG_MASTER_PID is 46956 >> die: pids to kill: 46956 48524 48745 48760 >> >> >> Cheers, >> Vikram > > -- > 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 votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to a topic in the Google Groups "votca" group. To unsubscribe from this topic, visit https://groups.google.com/d/topic/votca/I5vskaRAve0/unsubscribe. To unsubscribe from this group and all its topics, send an email to votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout. -- 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
