如果一切正常,你应该能够在控制台中看到LAMMPS的输出,并且Python脚本将输出计算的势能值。这表明LAMMPS的Python/MLIP2接口已成功安装并可以正常工作。
In materials modeling, it is common for a user of an MD code like LAMMPS to want to customize a model by altering or enhancing it in some manner, potentially for a one-time simulation. One of our chief goals with LAMMPS was to make it easy to do this, even for users without extensiv...
Alexander Shapeev MLIP-2 Tutorials Issues #13 LAMMPS error during active learning When I run tutorial-2 (2.active_learning_md_lammps), and at configuration #90, I get the following error: Total # of neighbors = 646 Ave neighs/atom = 40.375 Neighbor list builds = 1403 Dangerous builds =...
Environment info active environment:/home/jz748/deepmd-kit-2.2.10 active env location:/home/jz748/deepmd-kit-2.2.10 shell level:2 user config file:/home/jz748/.condarc populated config files:/home/jz748/anaconda3/.condarc /home/jz748/.condarc conda version:23.11.0 conda-build version:3.28...