Loading doc/src/neb.txt +0 −9 Original line number Original line Diff line number Diff line Loading @@ -57,9 +57,6 @@ would see with one or more physical processors per replica. See "Section 6.5"_Section_howto.html#howto_5 of the manual for further "Section 6.5"_Section_howto.html#howto_5 of the manual for further discussion. discussion. NOTE: The current NEB implementation in LAMMPS only allows there to be one processor per replica. NOTE: As explained below, a NEB calculation perfoms a damped dynamics NOTE: As explained below, a NEB calculation perfoms a damped dynamics minimization across all the replicas. The mimimizer uses whatever minimization across all the replicas. The mimimizer uses whatever timestep you have defined in your input script, via the timestep you have defined in your input script, via the Loading Loading @@ -255,12 +252,6 @@ An atom map must be defined which it is not by default for "atom_style atomic"_atom_style.html problems. The "atom_modify atomic"_atom_style.html problems. The "atom_modify map"_atom_modify.html command can be used to do this. map"_atom_modify.html command can be used to do this. The "atom_modify sort 0 0.0" command should be used to turn off atom sorting. NOTE: This sorting restriction will be removed in a future version of NEB in LAMMPS. The minimizers in LAMMPS operate on all atoms in your system, even The minimizers in LAMMPS operate on all atoms in your system, even non-NEB atoms, as defined above. To prevent non-NEB atoms from moving non-NEB atoms, as defined above. To prevent non-NEB atoms from moving during the minimization, you should use the "fix during the minimization, you should use the "fix Loading Loading
doc/src/neb.txt +0 −9 Original line number Original line Diff line number Diff line Loading @@ -57,9 +57,6 @@ would see with one or more physical processors per replica. See "Section 6.5"_Section_howto.html#howto_5 of the manual for further "Section 6.5"_Section_howto.html#howto_5 of the manual for further discussion. discussion. NOTE: The current NEB implementation in LAMMPS only allows there to be one processor per replica. NOTE: As explained below, a NEB calculation perfoms a damped dynamics NOTE: As explained below, a NEB calculation perfoms a damped dynamics minimization across all the replicas. The mimimizer uses whatever minimization across all the replicas. The mimimizer uses whatever timestep you have defined in your input script, via the timestep you have defined in your input script, via the Loading Loading @@ -255,12 +252,6 @@ An atom map must be defined which it is not by default for "atom_style atomic"_atom_style.html problems. The "atom_modify atomic"_atom_style.html problems. The "atom_modify map"_atom_modify.html command can be used to do this. map"_atom_modify.html command can be used to do this. The "atom_modify sort 0 0.0" command should be used to turn off atom sorting. NOTE: This sorting restriction will be removed in a future version of NEB in LAMMPS. The minimizers in LAMMPS operate on all atoms in your system, even The minimizers in LAMMPS operate on all atoms in your system, even non-NEB atoms, as defined above. To prevent non-NEB atoms from moving non-NEB atoms, as defined above. To prevent non-NEB atoms from moving during the minimization, you should use the "fix during the minimization, you should use the "fix Loading
