Dear LAMMPS users,
I’m trying to simulate a tip4p water box with LAMMPS (version: 11 Jan 2013). I get the follow error :
Dear LAMMPS users,
I'm trying to simulate a tip4p water box with LAMMPS (version: 11 Jan 2013).
I get the follow error :*****************
LAMMPS (11 Jan 2013)
Scanning data file ...
2 = max bonds/atom
1 = max angles/atom
Reading data file ...
orthogonal box = (-0.428 -0.754 38.065) to (38.825 47.061 57.969)
1 by 2 by 1 MPI processor grid
ERROR: Incorrect args for pair coefficients (pair_lj_cut_coul_long.cpp:621)*****************
I've followed the instructions in LAMMPs manual, so I do not understand
where is the problem. Can someone help me?
the error message already tells you that the PairCoeffs part of the
data file is wrong. your information would be suitable for
lj/charmm/coul/* pair styles, but not for lj/cut/coul/*
axel.
Thank you.
I change the lines from:
Pair Coeffs
1 0 0 0 0 # HT4
2 0.155 3.153603 0.155 3.153603 # OT4
to
Pair Coeffs
1 0.000 0.000 8.5 # HT4
2 0.155 3.153603 8.5 # OT4
Now I get the error:
ERROR: Water H epsilon must be 0.0 for pair style lj/cut/coul/long/tip4p (pair_lj_cut_tip4p_long.cpp:487) ,
but from my data file the water H epsilon is clearly 0. I think I am doing another stupid error…
PG > Thank you.
PG >
PG > I change the lines from:
PG >
PG > Pair Coeffs
PG >
PG > 1 0 0 0 0 # HT4
PG > 2 0.155 3.153603 0.155 3.153603 # OT4
PG >
PG >
PG > to
PG >
PG > Pair Coeffs
PG >
PG > 1 0.000 0.000 8.5 # HT4
PG > 2 0.155 3.153603 8.5 # OT4
PG >
PG > Now I get the error:
PG >
PG > ERROR: Water H epsilon must be 0.0 for pair style
lj/cut/coul/long/tip4p PG > (pair_lj_cut_tip4p_long.cpp:487) ,
PG >
PG >
PG > but from my data file the water H epsilon is clearly 0. I think I
am doing PG > another stupid error..
PG >
yes. what type do you set as otype and which type as htype?
is it perhaps 1 and 2? and not 2 and 1, as it needs to be with your
input?
axel.
p.s.: this is all trivial stuff that simply requires re-reading the
manual and comparing the error message with what the docs say.