GPAW安装

最新推荐文章于 2024-03-27 19:10:36 发布

king__Alex__

最新推荐文章于 2024-03-27 19:10:36 发布

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本文链接：https://blog.csdn.net/king__Alex__/article/details/126453422

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成功使用conda安装了包含MPI的GPAW版本22.8.0，并提示UCX支持已构建但默认禁用。要启用UCX，需先安装UCX并设置环境变量OMPI_MCA_pml和OMPI_MCA_osc。此外，测试显示MPI、OpenMP、Scalapack等功能已启用。

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conda 选定有mpi的版本，例如

conda  install gpaw=22.8.0=py310_mpi_openmpi_omp_0 -c conda-forge

自动下载高性能计算库等一系列包
下载完成后提示

In addition, the UCX support is also built but disabled by default.
To enable it, first install UCX (conda install -c conda-forge ucx). Then, set the environment
variables OMPI_MCA_pml="ucx" OMPI_MCA_osc="ucx" before launching your MPI processes.
Equivalently, you can set the MCA parameters in the command line:
mpiexec --mca pml ucx --mca osc ucx ...
Note that you might also need to set UCX_MEMTYPE_CACHE=n for CUDA awareness via UCX.
Please consult UCX's documentation for detail.

做一下测试gpaw test

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| python-3.10.4     /home/scms/xxx/.conda/envs/pymatgen/bin/python                                                         |
| gpaw-22.8.0       /home/scms/xxx/.conda/envs/pymatgen/lib/python3.10/site-packages/gpaw/                                 |
| ase-3.22.1        /home/scms/xxx/.conda/envs/pymatgen/lib/python3.10/site-packages/ase/                                  |
| numpy-1.23.2      /home/scms/xxx/.conda/envs/pymatgen/lib/python3.10/site-packages/numpy/                                |
| scipy-1.9.0       /home/scms/xxx/.conda/envs/pymatgen/lib/python3.10/site-packages/scipy/                                |
| libxc-5.2.3       yes                                                                                                            |
| _gpaw             /home/scms/xxx/.conda/envs/pymatgen/lib/python3.10/site-packages/_gpaw.cpython-310-x86_64-linux-gnu.so |
| MPI enabled       yes                                                                                                            |
| OpenMP enabled    yes                                                                                                            |
| scalapack         yes                                                                                                            |
| Elpa              yes; version: 20211125                                                                                         |
| FFTW              yes                                                                                                            |
| libvdwxc          yes                                                                                                            |
| PAW-datasets (1)  /home/scms/xxx/.conda/envs/pymatgen/share/gpaw                                                         |
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