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cluster:215 [2023/07/13 13:59] hmeij07 [Pytraj] |
cluster:215 [2023/08/22 14:21] hmeij07 [Miniconda3-py311] |
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**[[cluster: | **[[cluster: | ||
+ | ===== Miniconda3-py311 ===== | ||
+ | |||
+ | |||
+ | * module: miniconda3/ | ||
+ | * Miniconda framework with python 3.11 | ||
+ | * module show miniconda3/ | ||
+ | * conda list will show you what is installed | ||
+ | |||
+ | < | ||
+ | |||
+ | # general | ||
+ | |||
+ | blas | ||
+ | intel-openmp | ||
+ | libgfortran-ng | ||
+ | libgfortran5 | ||
+ | llvm-openmp | ||
+ | mkl pkgs/ | ||
+ | mkl-service | ||
+ | mkl_fft | ||
+ | mkl_random | ||
+ | mpi conda-forge/ | ||
+ | mpi4py | ||
+ | numpy pkgs/ | ||
+ | numpy-base | ||
+ | openmpi | ||
+ | python_abi | ||
+ | scipy pkgs/ | ||
+ | tbb pkgs/ | ||
+ | |||
+ | # thayerlab (queues: test, amber128) | ||
+ | |||
+ | # conda install -c nvidia cudatoolkit=11.6 cudnn=8.2 | ||
+ | cudatoolkit | ||
+ | cudnn conda-forge/ | ||
+ | |||
+ | # pip3 install cuda-python | ||
+ | Installing collected packages: cython, cuda-python | ||
+ | Successfully installed cuda-python-12.2.0 cython-3.0.0 <- wrong version, backwards compatible? | ||
+ | |||
+ | # conda install numba | ||
+ | numba conda-forge/ | ||
+ | |||
+ | [hmeij@n100 ~]$ module load cuda/11.6 | ||
+ | [hmeij@n100 ~]$ module load miniconda3/ | ||
+ | [hmeij@n100 ~]$ export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | [hmeij@n100 ~]$ python | ||
+ | Python 3.11.4 (main, Jul 5 2023, 13:45:01) [GCC 11.2.0] on linux | ||
+ | Type " | ||
+ | >>> | ||
+ | >>> | ||
+ | Traceback (most recent call last): | ||
+ | File "< | ||
+ | ModuleNotFoundError: | ||
+ | >>> | ||
+ | |||
+ | |||
+ | | ||
+ | </ | ||
===== OpenHPC Software ===== | ===== OpenHPC Software ===== | ||
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* git clone https:// | * git clone https:// | ||
* depends on module miniconda3/ | * depends on module miniconda3/ | ||
- | * | + | * load python and import package |
+ | * module load pytraj/ | ||
< | < | ||
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* example: / | * example: / | ||
- | ===== Miniconda3 ===== | + | ===== Miniconda3-py39 ===== |
* module: miniconda3/ | * module: miniconda3/ |