[gmx-users] Library file table.xvg not found in current dir nor in default directories

[Steven Neumann]

Dear Users,

My system includes 5 types of beads (coarse-grain) - 15 tabulated
potentials.

My mdp:

integrator               = md
tinit                    = 0.0
dt                       = 0.01
nsteps                   = 1400000    ; 10 ns and 10 nm
nstcomm                  = 100
nstcalcenergy         = 100

nstxout             = 0
nstvout               = 0
nstenergy            = 0
nstlog                   = 1000
nstxtcout                = 100


energygrps               = ACI BAS GLY NON POL
energygrp_table          = ACI ACI ACI BAS ACI GLY ACI NON ACI POL BAS BAS
BAS GLY GLY GLY GLY NON GLY POL NON BAS NON NON POL BAS POL NON POL POL
table-extension         = 1.0


nstlist                  = 10
ns_type                  = grid
pbc                      = xyz
rlist                    = 2.0


coulombtype          = User
rcoulomb                 = 2.0

vdw_type                 = User
rvdw                     = 2.0


tcoupl               = V-rescale
tc_grps               = System
tau_t                 = 0.1
ref_t                 = 300
pcoupl             = no

gen_vel                  = no
continuation           = yes


constraints              = none
constraint_algorithm     = Lincs
lincs_iter              = 1
lincs_order              = 4


I have 15 tables for tabulated potentials: table_X_X.xvg as above in the
mdp.

when I run grompp I get the error:

Library file table.xvg not found in current dir nor in default directories

Seems like additional group is specified if gmx is looking for table.xvg

So I observe tpr file:
energygrp_flags[  0]: 2 2 2 2 2 0
> energygrp_flags[  1]: 2 2 2 2 2 0
> energygrp_flags[  2]: 2 2 2 2 2 0
> energygrp_flags[  3]: 2 2 2 2 2 0
> energygrp_flags[  4]: 2 2 2 2 2 0
> energygrp_flags[  5]: 0 0 0 0 0 0

And indeed there are 6 energy groups read but in my mdp there are only 5.
Would you please advise?

Steven