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您的足迹:
mstation:pwmat:pwmlff
本页面只读。您可以查看源文件,但不能更改它。如果您觉得这是系统错误,请联系管理员。
====== pwmlff编译环境和使用 ====== ===== pwmlff 加载编译环境 ===== <code bash> 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 </code> ===== Lammps for PWMLFF 加载编译环境 ===== <code bash> # 在 pwmlff 编译环境基础上再加如下的环境 module load pwmlff </code> ===== 安装中的注意事项 ===== 1. 报错 <code bash> 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 </code> 解决方法 <code bash> pip install numpy==1.26.2 </code> 2. 几个常用的 lammps 的软件包, 也一起装上 <code bash> 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 </code>
mstation/pwmat/pwmlff.txt
· 最后更改: 2024/08/19 16:40 由
pengge
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