mstation:pwmat:pwmlff

差别

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到此差别页面的链接

--- mstation:pwmat:pwmlff [2024/03/27 18:19] – 创建 pengge
+++ mstation:pwmat:pwmlff [2024/08/19 16:40] (当前版本) – pengge
@@ 行 16: / 行 16: @@
 # 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 =====
+. 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>
+. 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.1711534743.txt.gz · 最后更改: 2024/03/27 18:19 由 pengge