I have a simulation box of 128x128x128 Angstrom, I have 2 charged particles (+e and -e) inside, I want to calculate the Short Range, Long Range , and self interaction terms for this along with the moment of the cell in Joules using LAMMPS, also the system contains periodic boundary conditions in all three directions. Can anybody help ?
This reads like you are looking to find somebody that would be a ghost writer for an assignment of yours.
You have to ask more specific questions and explain what you already have tried and where exactly you are struggling.
This is my input file : # input file to run the simulation
units real
dimension 3
processors * * *
boundary p p p # periodic boundary condition
read data
atom_style charge
read_data structure168.dat
potential file
include pot.mod
#outputs
thermo 1
thermo_style custom step ecoul elong pe
dump 2 all custom 1 md.lammpstrj type xs ys zs
write_data data.filename
compute e all pe pair
run one time
fix 1 all nvt temp 5000 5000 1
run 1
unfix 1
Now this is the structure168.dat file
initializing the initial model
2 atoms
2 atom types
initializing the box
0.0 128e-10 xlo xhi
0.0 128e-10 ylo yhi
0.0 128e-10 zlo zhi
Masses
1 0.00000000001 #because i want point charge, so i put small mass
2 0.00000000001
id type charge x_pos y_pos z_pos
Atoms
1 1 1 35.6 70 122.6
2 2 -1 123.5 20.2 124.2
but unfortunately this does not work 
, can i get any help ?
What does “does not work” mean?
You may want to investigate that number.
This is my input file : # input file to run the simulation
units si
dimension 3
processors * * *
boundary p p p # periodic boundary condition
read data
atom_style charge
read_data structure168.dat
potential file
include pot.mod
#outputs
thermo 1
thermo_style custom step ecoul elong pe
dump 2 all custom 1 md.lammpstrj type xs ys zs
write_data data.filename
compute e all pe pair
run one time
fix 1 all nvt temp 5000 5000 1
run 1
unfix 1
Now this is the structure168.dat file
initializing the initial model
2 atoms
2 atom types
initializing the box
0.0 128e-10 xlo xhi
0.0 128e-10 ylo yhi
0.0 128e-10 zlo zhi
Masses
1 0.00000000001 #because i want point charge, so i put small mass
2 0.00000000001
id type charge x_pos y_pos z_pos
Atoms
1 1 1 35.6 70 122.6
2 2 -1 123.5 20.2 124.2
but unfortunately this does not work , can i get any help ?
The thing is, i am getting an error message while running this
I have changed it to units si , please check the new message. If possible please help
What error message. This is now the third time I have to ask for crucial details. You are wearing out my patience.
Please keep in mind that people reading your message know nothing about what you are doing and why and why things are failing. Unless you provide detailed and complete information, one cannot reproduce what you see. Sometimes it is possible to guess, or point out some minor detail, but most of the time it is flat out impossible to help.
Help can only be as good as the question is.
Perhaps the guidelines posted here may help.