Hello everyone, I would like to start simulations involving OPLS force field, could anyone help me on how I should create an input Lammps to perform this type of simulation? 1 post - 1 participant Read full topic

Dear LAMMPS users, I am trying to find out rotational diffusivity. For that I need to calculate the rotational autocorrelation function (of course by taking the moment of inertia weighted ACF). I find a function- compute group_id msd which can calculate translational Diffusivity via calculating "Translational Mean Square Displacement " <r(t)^2>. Is there any such functio…

Dear LAMMPS users, Hello, I’m having trouble saving memory when using GPU. Using GPU, the memory is used many times more than that without GPU. In my calculation, I use 15 million molecules with 8 GPUs(Tesla A100 40GB). But the following error is shown during the calculation, and the calculation stops. ERROR on proc 1: Insufficient memory on accelerator (src/GPU/pair_lj_cut_gp…

Hi lammps users, I hope you doing well. I"m changing my lammps version to the 29/sept/2021 stable, but it sends me this "make serial make[1]: se entra en el directorio ‘/home/matias/lammps-29Sep2021/src/STUBS’ make[1]: ‘libmpi_stubs.a’ está actualizado. make[1]: se sale del directorio ‘/home/matias/lammps-29Sep2021/src/STUBS’ Gathering installed package information (may take…

Hi everyone, I am reaching out to you regarding the use of a fix (fix controller) available in the latest LAMMPs for an older LAMMPs version I am using (2016). I would like to confine a granular system with walls to reach a desired stress state, and I think I can achieve this with servo-control type mechanism via fix controller. However, my current LAMMPs version (Feb 2016) doesn’…