After I changed the name of my lammps executable to 'lmp' this problem went away. I tried running lammps at the top level and the CG_CG.pot files are created in the 'step_...' directories. However, now I get a different error at the analysis step
#####################################################################################################################################################################################
#
#
# ERROR:
#
# critical: 'csg_stat --nt 8 --options
/Users/ssides/csg-tutorials.votca-8d845530808b/spce/ibi_lammps/settings.xml
--top topol.xml --trj traj.xyz --begin 0 --first-frame 0' failed #
# For details see the logfile
/Users/ssides/csg-tutorials.votca-8d845530808b/spce/ibi_lammps/inverse.log
#
#
#
#####################################################################################################################################################################################
die: (called from 64638) CSG_MASTER_PID is 62128
die: pids to kill: 62128 64517 64623 64638
I've attached complete inverse.log file for reference.
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
>
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inverse.log
Description: Binary data
