Dear all,
I’m very new to lammps and I’m trying to run a water simulation. Unfortunately, I’m having a hard time with the pair style lj/cut/tip4p/long : I get the following error message:
ERROR: Pair style lj/cut/tip4p/long requires atom attribute q (../pair_lj_cut_tip4p_long.cpp:470)
Last command: minimize 1.0e-6 1.0e-7 10000 10000
Is the q refering to the qdist argument? Because if I’m not wrong, there is a qdist argument already… If not, I don’t know what to rectify or what’s missing…
Here is my code:
What units do we want to use for the calculation?
units real
atom_style atomic
Set the calculatino to be in a periodic box in all 3 dimensions
But in the x direction vary the box length as necessary
boundary p p p
Read in the positions and the box size from the file data.nt
read_data water_data.nt
How do we treat the atoms?
pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0
pair_coeff 1 2 100.0 3.0
pair_coeff 1 1 100.0 3.5 9.0
1/Minimize the structure
fix 1 all box/relax iso 0.0 vmax 0.001
dump mins all xyz 1 dump-min.xyz
dump_modify mins element 1 2
neigh_modify every 1 delay 0 check yes
minimize 1.0e-6 1.0e-7 10000 10000
undump mins
#2/Set the thermostat and temperature of the calculation
#fix 2 all nvt temp 100.0 100.0 0.01
fix 2 all npt temp 100.0 100.0 0.01 z 0. 0. 1000.
thermo 500
thermo_style custom step time etotal temp press lx ly lz
Set the time step to 1 femtosecond
timestep 0.001 # in ps
Get the system into equilibrium
#log log.equib
dump equib all xyz 100 dump-eq.xyz
dump_modify equib element 1
dump_modify equib element 2
run 10000
undump equib
Marie