目录

pwmlff编译环境和使用

pwmlff 加载编译环境

module load cuda/11.8 intel/2020
source /opt/rh/devtoolset-9/enable
module load conda/3-2020.07
source /share/app/conda/conda3/etc/profile.d/conda.sh
conda activate PWMLFF

Lammps for PWMLFF 加载编译环境

# 在 pwmlff 编译环境基础上再加如下的环境
module load pwmlff

安装中的注意事项

1. 报错 

make clean-all && make mpi -j4
 
A module that was compiled using NumPy 1.x cannot be run in
NumPy 2.1.0 as it may crash. To support both 1.x and 2.x
versions of NumPy, modules must be compiled with NumPy 2.0.
Some module may need to rebuild instead e.g. with 'pybind11>=2.12'.
 
If you are a user of the module, the easiest solution will be to
downgrade to 'numpy<2' or try to upgrade the affected module.
We expect that some modules will need time to support NumPy 2.
 
Traceback (most recent call last):  File "<string>", line 1, in <module>
  File "/data/app/conda3/envs/pwmlff2024.5/lib/python3.11/site-packages/torch/__init__.py", line 1471, in <module>
    from .functional import *  # noqa: F403
  File "/data/app/conda3/envs/pwmlff2024.5/lib/python3.11/site-packages/torch/functional.py", line 9, in <module>
    import torch.nn.functional as F

解决方法 

pip install numpy==1.26.2

2. 几个常用的 lammps 的软件包, 也一起装上 

make yes-KSPACE
make yes-MANYBODY
make yes-REAXFF
make yes-MOLECULE
make yes-QEQ
make yes-REPLICA
make yes-RIGID
make yes-MEAM
make yes-MC
make yes-PWMLFF