Christoph, Thanks for all your help. I've got the ibi_lammps example running for spce water. I can see the g(r) calculated converge on the target g(r) as the U(r) for the water is changed. Currently, the lammps example still needs the spce.gro file (its listed in the topology file) Why is this? Is there a way of re-writing the topol.xml file so only LAMMPS files are used?
Thanks, Scott On Monday, September 9, 2013 10:34:44 AM UTC-6, Christoph Junghans wrote: > > 2013/9/9 Scott Sides <[email protected] <javascript:>>: > > 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] <javascript:>. > > To post to this group, send email to [email protected]<javascript:>. > > > 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.
