I have run a lammps simjulation. The outupt is very strange. Device Time Info (average): Data Transfer: 126.2653 s. Neighbor copy: 0.3334 s. Neighbor build: 6.2128 s. Force calc: 38.1705 s. Device Overhead: 0.0872 s. Average split: 1.0000. Lanes / atom: 4. Vector width: 32. Max Mem / Proc: 9171.50 MB. CPU Neighbor: 7.9423 s. CPU Cast/Pack: …

HI, everyone, I am a new user of your powerful software, and I do have a problem which I am not pretty sure and wondering whether i can some suggestions from your experts. I tried to use four small spheres to create a larger clump (each small sphere overlap the remaining spheres), totally six bonds are used to connect each of them. The target is to simulate the deformability of a …

Greetings The following questions came to my mind as I was studying the documentation of the fix command ‘gcmc’ The syntax of the gcmc command from documentation is as follows fix ID group-ID gcmc N X M … “Every N timesteps the fix attempts both GCMC exchanges (insertions or deletions) and MC moves of gas atoms or molecules. On those timesteps, the average number of attempted…

Hi! I’m trying to simulate a indentation process. All the sample codes I have seen (LAMMPS examples & other Github codes) use a constant velocity indenter. Is there any way indentation can be done at a constant load (which better replicates real life hardness tests imo). And if not, then how do I model the indenter to penetrate upto a certain depth, stay there for some time and…

Hi all, I know that the following has been discussed in the past but it still confuses me. I am modelling a zeolite with a force field that has harmonic springs for bonds and angles (e.g. a CHARMM type of a FF). Inevitably due to periodicity I will have bonds crossing periodic boundaries and, if I understood the previous debate this is not a concern in LAMMPS. I also get the warni…

I noticed that the components of the shear vector describing contact properties change signs between two runs if the i and j indices are swapped. Such as the case below where I track the values of the shear vector between a specific pair of atoms for the 5000th timestep and the setup run of the 5000th timestep: end of 5000th timestep (first run) i 3124 j 3170 tagi 1471 tagj 1256 …