2013/9/6 Scott Sides <[email protected]>: > 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? CG_CG.pot should have been created by csg_inverse in the directory step_001.
I have no problem running it: $ csg_stat --help | grep version csg_stat, version 1.3-dev hgid: cd57ac56f7d9 (compiled Sep 6 2013, 13:33:55) votca_tools, version 1.3-dev hgid: 32b71329d1bf (compiled Sep 6 2013, 13:33:31) $ hg parents changeset: 176:8d845530808b tag: tip user: Christoph Junghans <[email protected]> date: Fri Aug 23 19:17:06 2013 -0600 summary: /hexane/ibi_bonded: improve range for bond $ hg status #no changes pwd /home/junghans/votca/src/csg-tutorials/spce/ibi_lammps $ csg_inverse --options settings.xml --do-iterations 1 For a more verbose log see: inverse.log We are doing Method: ibi Prepare (dir step_000) Using initial guess from dist CG-CG.dist.tgt for CG-CG ###################################################### # WARNING using this simulator is still experimental # # If you find a problem report it under: # # http://code.google.com/p/votca/issues/list # ###################################################### step 0 done Doing iteration 1 (dir step_001) Simulation with lammps Make update for ibi Calculating rdfs with csg_stat using 4 tasks Doing post-update for ibi Adding up potential Post add step 1 done, needed 15 secs Stopping at step 1, user requested to take some rest after this amount of iterations Can you send your inverse.log? Cheers, Christoph > > 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.
