Christoph, I should say that I'm using my own build system that is used to manage large build chains (I'm using this for LAMMPS, PolySwift++ and other codes) so I wont be using the votca build scripts.
Did your update include changes that are not included completely in the r2135 version? Is there a patch file of some sort I need to pull as well? Scott On Friday, September 6, 2013 12:10:00 PM UTC-6, Scott Sides wrote: > > I'm running the tutorial for inverse boltzmann on spce water for lammps. > I've got > a lammps build that I know is running. > > The files are in 'csg-tutorials.votca-8d845530808b/spce/ibi_lammps' > > When I run csg_inverse --options settings.xml I get > > > ########################################################################################################## > # > # > # ERROR: > # > # critical: 'lmp -in spce.in' failed > # > # For details see the logfile > /Users/ssides/csg-tutorials.votca-8d845530808b/spce/ibi_lammps/inverse.log # > # > # > > ########################################################################################################## > > When I simply try 'lmp -in spce.in' I get > > LAMMPS (14 Aug 2013) > Reading data file ... > orthogonal box = (0 0 0) to (4.031 4.031 4.031) > 1 by 1 by 1 MPI processor grid > 2180 atoms > ERROR on proc 0: Cannot open file CG_CG.pot (../pair_table.cpp:350) > > Clearly from the spce.in file > > # coarse-grained spce water > > units lj > atom_style atomic > > read_data spce.data > > velocity all create 2.49 87287 > > pair_style table linear 1000 > pair_coeff 1 1 CG_CG.pot VOTCA 0.9 > > timestep 0.001 > fix 1 all nve > fix 2 all langevin 2.49 2.49 0.2 545454 > > dump 1 all xyz 50 traj.xyz > > thermo 50 > run 2500 > ########################################################### > > It needs a CG_CG.pot file. However, I dont know where this file is. Do I > need to copy from somewhere? > > Scott Sides > NREL > -- 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 post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
