[gmx-users] about error running temperature equilibration

[lazaro monteserin]

I am trying to run a temperature equilibration of my system and I get the
following error:

=======================
NOTE 1 [file nvt.mdp]:
  nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting
  nstcomm to nstcalcenergy

NOTE 2 [file nvt.mdp]:
  Center of mass removal not necessary for Andersen.  All velocities of
  coupled groups are rerandomized periodically, so flying ice cube errors
  will not occur.

ERROR 1 [file nvt.mdp]:
  nstcomm must be 1, not 100 for Andersen, as velocities of atoms in
  coupled groups are randomized every time step
=======================
 but I don't even have in my nvt.mdp any values for the nstcomm or
restriction of center of masses translations or rotation. So I honestly do
not know what is happening here.

Do anybody have an idea of what is going on?

This are the parameters for my cvt.mdp:

======================================================
define                  = -DPOSRES  ; position restrain for waters
; Run parameters
integrator              = md-vv     ; velocity Verlet algorithm
nsteps                  = 50000     ; 2 * 50000 = 100 ps
dt                      = 0.002     ; 2 fs
; Output control
nstxout                 = 500       ; save coordinates every 1.0 ps
nstvout                 = 500       ; save velocities every 1.0 ps
nstenergy               = 500       ; save energies every 1.0 ps
nstlog                  = 500       ; update log file every 1.0 ps
; Bond parameters
continuation            = no        ; first dynamics run
constraint_algorithm    = lincs     ; holonomic constraints
constraints             = h-bonds   ; bonds involving H are constrained
lincs_iter              = 1         ; accuracy of LINCS
lincs_order             = 4         ; also related to accuracy
; Nonbonded settings
cutoff-scheme           = Verlet    ; Buffered neighbor searching
ns_type                 = grid      ; search neighboring grid cells
nstlist                 = 10        ; 1 fs, largely irrelevant with Verlet
rcoulomb                = 333.3     ; short-range electrostatic cutoff (in
nm)
rvdw                    = 333.3     ; short-range van der Waals cutoff (in
nm)
DispCorr                = EnerPres  ; account for cut-off vdW scheme
; Electrostatics
coulombtype             = cutoff    ; cutoff treatment
; Temperature coupling is on
tcoupl                  = andersen  ; Andersen thermostat
tc-grps                 = System    ; couple system to bath
tau_t                   = 0.1       ; time constant, in ps
ref_t                   = 300       ; reference temperature, one for each
group, in K
nstcomm                 = 1
; Pressure coupling is off
pcoupl                  = no        ; no pressure coupling in NVT
; Periodic boundary conditions
pbc                     = xyz       ; 3-D PBC
; Velocity generation
gen_vel                 = yes       ; assign velocities from Maxwell
distribution
gen_temp                = 300       ; temperature for Maxwell distribution
gen_seed                = -1        ; generate a random seed

=====================================================================

Kindly, Lazaro