Lammps manual stress/atom

And there X nm vacuum in (+ve) and (-ve) z direction. If the theoretical thickness of the monolayer material is Y nm. Computed pressure in y direction is pyy Mpa. So stress in y direction. Stress. In LAMMPS one can get the per-atom stress using the command centroid/stress/atom: compute ID group-ID centroid/stress/atom NULL virial see LAMMPS doc page for more detailes on the meaning of the keywords. Re: [lammps-users] Compute Stress/Atom. Compute pressure and compute stress/atom are different in this respect. The former allows you to assign a temperature ID (a compute) with a bias that subtracts a factor (like center of mass motion, see Section ). The latter (stress/atom) does not.

Two commands may be useful "compute stress/atom" "fix deform". Then you can dump the stress tensor you want. Cite. 22nd Jun, I have calculated the stress tensor as per LAMMPS from per. Use of the centroid/stress/atom to get the full 3x3 “atomic-virial” The DeePMD-kit allows also the computation of per-atom stress tensor defined as: Where is the atomic position of nth atom, velocity of atom and the derivative of the atomic energy. In LAMMPS one can get the per-atom stress using the command centroid/stress/atom. Re: [lammps-users] Compute Stress/Atom. Compute pressure and compute stress/atom are different in this respect. The former allows you to assign a temperature ID (a compute) with a bias that subtracts a factor (like center of mass motion, see Section ). The latter (stress/atom) does not.

Define a computation that computes per-atom stress tensor for each atom in a group. In case of compute stress/atom, the tensor for each atom is symmetric with 6. Large-scale Atomic/Molecular Massively Parallel Simulator www.doorway.ru - Sandia National Laboratories compute stress/atom command. LAMMPS Users Manual Table of Contents LAMMPS Documentation. compute smd/tlsph/stress command. compute stress/atom command.