Hello, I was wondering if is is possible to specify coefficients for pair_style Python from the input file. Consider the example from the pair_style Python documentation for the harmonic/cut interaction. In this example, pair_style Python is used to define the following interaction: units real pair_style python 10.0 pair_coeff * * py_pot.Harmonic A B which is equivalent to u…

Hi, I’m trying to install lammps with the optional KIM package. I got cmake to download and build kim, and then build lammps with kim and install lammps. But it appears that kim is not installed by the cmake --install . command. If I try to run lammps in python, I get the error Python 3.10.9 (main, Dec 7 2022, 02:05:58) [Clang 11.0.3 (clang-1103.0.32.62)] on darwin Type "help",…

I have been using pair_style table for some of the interactions in my simulation. As the manual suggested, I wrote the potential that LAMMPS reads from the table using the pair_write command. When I plot the energy/forces values obtained from pair_write with the original one from the table file, I see huge differences at low values of separation. The log file has a count of exactly…

Hey guys, How to find out number of gpus being used in my simulation? I am running like: mpirun -n 16 lmp_cuda -sf gpu -pk gpu 4 blocksize 128 neigh yes newton on split 1 tpa 4 device_type nvidiagpu and reserved 4 nodes each has 4 GPU cards but in output file I can see only 8 GPUs Device 0: NVIDIA A100-PCIE-40GB, 108 CUs, 38/39 GB, 1.4 GHZ (Mixed Precision) Device 1: NVIDI…