25-08-2021
I am trying to calculate shear-stress vs shear strain in Graphene. I made two group of atoms upper and lower, out of which for upper, I setforce 0, 0, 0 and for lower gave constant strain rate of 0. But structure is deforming in a very strange way. Actually, the correct way to carry out shear-strain experiments in molecular dynamics is to deform the cell simulation.
If the explanation here is not sufficient, the documentation for the offending command may help. Error messages also list the source file and line number where the error was generated. For example, a message like this:. Looking in the source code may help you figure out what went wrong. An inconsistency error 009f467a detected when computing the number of neighbors for each atom.
ID, group-ID are documented in fix command. Orthogonal simulation boxes have 3 adjustable parameters x,y,z. Triclinic non-orthogonal simulation boxes have 6 adjustable parameters x,y,z,xy,xz,yz. Any or all of them can be adjusted independently and simultaneously by this command. Note that simulation of a continuously extended system extensional flow can be modeled using the UEF package and its fix commands.
The error I got was. Error: Fix deform tilt factors require triclinic box. Steve, displace_box command (to deform or shear) also gives same error.
ID, group-ID are documented in fix command. Orthogonal simulation boxes have 3 adjustable parameters x,y,z. Triclinic non-orthogonal simulation boxes have 6 adjustable parameters x,y,z,xy,xz,yz. Any or all of them can be adjusted independently and simultaneously by this command. For the xyz parameters, the associated dimension cannot be shrink-wrapped.
2aa.accum63.ru › post › How_to_apply_a_constant_shear_stress_in_.
Fix add force at BC is right approach to the problem. Don’t forget How to calculate shear stress and shear strain in Lammps for any structure?
I’m doing a simulation using LAMMPS. In this case, i have a problem with the error Lost atoms: original current ../2aa.accum63.ru).
Non-equilibrium molecular dynamics or NEMD simulations are typically A shear strain can be applied to the simulation box at a desired strain.
Atom sort did not operate correctly: This is an internal LAMMPS error. Atom_style command after simulation box is defined: The atom_style Cannot wiggle and shear fix wall/gran: Cannot specify both options at the same.
The LAMMPS distribution includes an examples sub-directory with many sample problems. Each problem has an input script (in. and assuming you have built LAMMPS with a JPG library, JPG snapshot images will be produced when the simulation runs. meam, MEAM test for SiC and shear (same as shear examples).
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