csg_boltzmann returns histogram created using 0 data-rows, output contains NAN

[Valentina]

Hello,

I am having some problem with csg_boltzmann and I cannot find what it is.

So, i made a mapping.xml file (all good) to have bond, angle, dihedral and non-bonded. All of my beads are same type - C
There are 70 beads per polymer, 125 polymers in the box.

So here is what I did:

$ csg_boltzmann --top topol.tpr  --cg mapping.xml --trj traj3.trr
Reading file topol.tpr, VERSION 4.5.5 (single precision)
I have 43750 beads in 125 molecules
I have 8750 beads in 125 molecules for the coarsegraining
trn version: GMX_trn_file (single precision)
Reading frame       0 time    0.000  
Last frame       5000 time 10000.000  
Interactive mode, expecting commands:
help: show this help
q: quit
list: list all available bonds
vals <file> <selection>: write values to file
hist <file> <selection>: create histogram
tab <file> <selection>: create tabulated potential
autocor <file> <selection>: calculate autocorrelation, only one row allowed in selection!
cor <file> <selection>: calculate correlations, first row is correlated with all other rows
> hist CC-bond.dist.ib *:bond1:*
histogram created using 0 data-rows, written to CC-bond.dist.ib
> hist CCC-angle.dist.ib *:angle1:*
histogram created using 0 data-rows, written to CCC-angle.dist.ib
> hist CCCC-dihedral.dist.ib *:dihedral1:*
histogram created using 0 data-rows, written to CCCC-dihedral.dist.ib
> tab set T 300
> tab set scale bond
> tab CC-bond.pot.ib *:bond1:*
histogram created using 0 data-rows, written to CC-bond.pot.ib
> tab set scale angle
> tab CCC-angle.pot.ib *:angle1:*
histogram created using 0 data-rows, written to CCC-angle.pot.ib
> q


As you see, I create 0-data-rows, and so both potentials and distributions look like:

$ more CCC-angle.pot.ib
1.79769e+308 -nan -nan
1.77972e+308 -nan nan
1.76174e+308 -nan nan
1.74376e+308 -nan nan
1.72579e+308 -nan nan
1.70781e+308 -nan nan
1.68983e+308 -nan nan
1.67185e+308 -nan nan

I am definitely doing something wrong here, but what?

Thank you very much,
Valentina

[Valentina]

Of cause! I need to name the bonds and angles correctly in the mapping file. My bad.