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
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