diff --git a/doc/src/pair_atm.txt b/doc/src/pair_atm.txt index a79641c6c2..96e002f2f8 100644 --- a/doc/src/pair_atm.txt +++ b/doc/src/pair_atm.txt @@ -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 diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp index a9731a46d8..0db076acd0 100644 --- a/src/MANYBODY/pair_atm.cpp +++ b/src/MANYBODY/pair_atm.cpp @@ -49,13 +49,8 @@ PairATM::PairATM(LAMMPS *lmp) : Pair(lmp) if (lmp->citeme) lmp->citeme->add(cite_atm_package); single_enable = 0; -<<<<<<< HEAD restartinfo = 1; one_coeff = 0; -======= - //restartinfo = 1; // it does save restart info, correct? - //one_coeff = 0; // it does not only use * *, correct? ->>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495 manybody_flag = 1; } @@ -134,13 +129,9 @@ void PairATM::compute(int eflag, int vflag) r6 = rij2*rik2*rjk2; if (r6 > cut_sixth) continue; -<<<<<<< HEAD nu_local = nu[type[i]][type[j]][type[k]]; if (nu_local == 0.0) continue; interaction_ddd(nu_local, -======= - interaction_ddd(nu[type[i]][type[j]][type[k]], ->>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495 r6,rij2,rik2,rjk2,rij,rik,rjk,fj,fk,eflag,evdwl); f[i][0] -= fj[0] + fk[0];