Resolved merge conflict.

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sergeylishchuk
2018-07-13 21:36:40 +01:00
parent b461967e91
commit eeaf907227
2 changed files with 0 additions and 76 deletions

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@ -21,14 +21,10 @@ pair_coeff * * * 0.072 :pre
pair_style hybrid/overlay lj/cut 6.5 atm 2.5
pair_coeff * * lj/cut 1.0 1.0
<<<<<<< HEAD
pair_coeff 1 1 atm 1 0.064
pair_coeff 1 1 atm 2 0.080
pair_coeff 1 2 atm 2 0.100
pair_coeff 2 2 atm 2 0.125 :pre
=======
pair_coeff * * atm * 0.072 :pre
>>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495
[Description:]
@ -37,7 +33,6 @@ potential for the energy E of a system of atoms as
:c,image(Eqs/pair_atm.jpg)
<<<<<<< HEAD
where nu is the three-body interaction strength,
and the distances between pairs of atoms r12, r23 and r31
and the angles gamma1, gamma2 and gamma3
@ -47,18 +42,11 @@ are shown at the diagram:
There is no \"central\" atom, the interaction is symmetric with respect
to permutation of atom types.
=======
where r12, r23 and r31 are the distances between pairs of atoms,
gamma1 is the angle ???, gamma2 is the angle ???, gamma3 is the angle
???, and nu is the three-body interaction strength.
A diagram of the 3 atoms might help here.
>>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495
The {atm} potential is typically used in combination with a two-body
potential using the "pair_style hybrid/overlay"_pair_hybrid.html
command as in the example above.
<<<<<<< HEAD
The potential is calculated if all three atoms are in the
"neighbor list"_neighbor.html
and the distances between atoms satisfy r12 r23 r31 > cutoff^3.
@ -90,57 +78,6 @@ pair_coeff 2 1 1 nu :pre
Thus, to specify all ATM interactions between two atom types (eg 1 and 2)
it is sufficient to provide four pair_coeff commands, eg:
=======
--------------------
The rest of this section needs some work to make things more clear.
You need to explain exactly how the cutoff is used.
I don't think this is true:
The calculations are not undertaken if the distances between atoms satisfy
r12 r23 r31 > cutoff^3.
If r12 > cutoff+skin, then that pair of atoms is not in
the neighbor list, regardless of what r23 and r31 are,
so how can it be computed?
What does this line mean?
Virtual cutoff distance based on a user defined
tolerance tol is not used.
You must explain exactly what the user needs to put
in the input script to model single element and multi-element
systems.
You refer to an ATM potential file, but I don't think there is
such a thing. There is no code in pair_atm.cpp that reads
a file. Isn't it all pair_coeff commands? In LAMMPS lingo,
potential files are the files in the potentials dir.
There is no such thing for ATM, right?
What is the geometry of i,j,k interactions - you don't explain it.
Which one is the central atom?
You say all the K values for a particular I,J must be specified.
I don't see where the code checks for this.
This is the way to word the explation of the per-pair values required:
The following coefficients must be defined for each pair of atoms
types via the "pair_coeff"_pair_coeff.html command as in the examples
above, or in the restart files read by the
"read_restart"_read_restart.html commands:
?? explain what K is and what are the allowed values
nu (energy/distance^9 units) :ul
Again: what file are you talking about?
The Axilrod-Teller-Muto potential file must contain entries for all the
elements listed in the pair_coeff command. It can also contain
entries for additional elements not being used in a particular
simulation; LAMMPS ignores those entries.
>>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495
pair_coeff 1 1 1 nu1
pair_coeff 1 1 2 nu2
@ -231,8 +168,4 @@ LAMMPS"_Section_start.html#start_3 section for more info.
:link(Axilrod)
[(Axilrod)]
Axilrod and Teller, J Chem Phys, 11, 299 (1943);
<<<<<<< HEAD
Muto, Nippon Sugaku-Buturigakkwaishi 17, 629 (1943).
=======
Muto, Nippon, Sugaku, Butsuri, Gakkwaishi 17, 629 (1943).
>>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495