NOTE 1 [file nvt.mdp]:
nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy
WARNING 1 [file topol.top, line 65]:
There are atoms at both ends of an angle, connected by constraints and
with masses that differ by more than a factor of 13. This means that
there are likely dynamic modes that are only very weakly coupled. To
ensure good equipartitioning, you need to either not use constraints on
all bonds (but, if possible, only on bonds involving hydrogens) or use
integrator = sd or decrease one or more tolerances:
verlet-buffer-tolerance <= 0.0001, LINCS iterations >= 2, LINCS order >=
4 or SHAKE tolerance <= 1e-05
NOTE 2 [file nvt.mdp]:
This run will generate roughly 14072 Mb of data
There were 2 notes
There was 1 warning
-------------------------------------------------------
Program: gmx grompp, version 2018.4
Source file: src/gromacs/gmxpreprocess/grompp.cpp (line 2406)
Fatal error:
Too many warnings (1).
If you are sure all warnings are harmless, use the -maxwarn option.