2013/9/9 Scott Sides <[email protected]>: > 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. I see. > > 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? csg-tutotorials is a different repository like VOTCA tools.
As there is nothing to build in csg-tutorials, you can just do: hg clone https://code.google.com/p/votca.csg-tutorials > > 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. -- Christoph Junghans Web: http://www.compphys.de -- 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.
