Hi all, I think I found a weird thing in LAMMPS. In document (pair_style gauss command — LAMMPS documentation), it says “The gauss style does not support the pair_modify shift option.” However, I found it still works with pair_modify shift. I made an experiment with two-particle simulation to investigate whether the shift calculation is properly applied or not. Using compute p…

While using tersoff potential in hybrid pair style. I used the pair coeff command as given below pair_coeff * *tersoff SiO.tersoff O Si while running I am getting an error ERROR: Numeric index is out of bounds (src/pair_hybrid.cpp:425) Last command: pair_coeff * *tersoff SiO.tersoff O Si. why does it comes, because the is no numerical values in the syntax of tthe tersoff pot…

Hello, I wanted to use widom particle insertion and deletion method to compute the chemical potential of my system. I am working on the swelling of polyelectrolyte hydrogels using explicit solvent (SPCE water model). Initially, I prepared my polyelectrolyte gel and equilibrated it using an NPT ensemble ( 300 K and 1 atm). My whole gel is empty, but widom method cannot insert or de…

Hello i want to get same results as unit lj command for given lammps script #script for lj potential #—initialization— units lj dimension 3 boundary p p p atom_style atomic lattice fcc 0.3 region box block 0 5 0 5 0 5 create_box 1 box create_atoms 1 box mass 1 1.0 velocity all create 1.0 45454 #—system potential— pair_style lj/cut 2.5 pair_coeff 1 …

Dear LAMMPS users/dev, I have some questions regarding REAXFF implementation. We are trying in my group to implement the correction described in this paper [https://pubs.acs.org/doi/full/10.1021/acs.jpclett.9b02810]. It aims to correct the energy drift observed in the NVE ensemble by using tapered functions on the bond orders. We believe such modifications would be useful for the…

Dear LAMMPS community, I am sure this question has a “simple” answer however I find myself unable to figure it out by myself. I build my unit cell which is a Pt 533 slab the cell looks like this: 0.0 22.857331427793579 xlo xhi 0.0 13.225195205942864 ylo yhi 0.0 40.0 zlo zhi 10.084116806379519 0 0 xy xz yz Which is close to a hexagonal cell, I then want …

Hello all. I tried to make cascade simulation in ternary system. I want to select random PKA atom and want to define its mass. So first I select ID of random PKA atom by using command # Selecting a random PKA variable tempID equal ceil(random(0,${n_atoms}-1,${i}*23782+19772)) variable pkaID equal ${tempID} group PKA id ${pkaID} Then I want to derive its mass by…

Dear LAMMPS users, I’m currently running simulations on LAMMPS (29 Sep 2021) with rods under DLVO potential (added to the input file with pair style table). For the limit kD → 0 it behaves as a coulombic potential (long range). I would like to know if anyone has already tried and succeeding in implementing Ewald summation for this kind of potential. Thank you for your attent…

(topic deleted by author) 1 post - 1 participant Read full topic

Hello all. I trided to make cascade simulation by using Lammps. I used dt/reset command so I want to quit simulation with certain simulation time, not certain time step. So I used command run 1000000 every 1000 “if ‘$(time)>30’ then quit” And It works well. But becuase I used loop command to make several cascade in 1 simulation, I need to jump to next loop. But that comman…