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cluster:215 [2023/08/22 13:15] hmeij07 [Miniconda3-py311] |
cluster:215 [2023/11/22 18:22] hmeij07 [Miniconda3-py311] |
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\\ | \\ | ||
**[[cluster: | **[[cluster: | ||
+ | |||
+ | ===== OpenHPC Software ===== | ||
+ | |||
+ | This list of software is compiled for Rocky 8 using the OpenHPC v2.4 gnu9-openmpi4 toolchain (in your default environm, | ||
+ | |||
+ | The control of the environment is done via environment modules. \\ | ||
+ | Read this page https:// | ||
+ | |||
+ | The scheduler is Slurm and there is some basic information here\\ | ||
+ | https:// | ||
+ | https:// | ||
+ | |||
+ | ===== Python ===== | ||
+ | |||
+ | * standalone install with galario | ||
+ | * python v 3.12.0 | ||
+ | * galario 1.2.2 (no cuda support) | ||
+ | * numpy, scipy, pandas, schwimmbad, emcee, astropy | ||
+ | * galario build from source | ||
+ | * https:// | ||
+ | * module: python/ | ||
+ | * hugheslab | ||
+ | * added disutils for mdtraj (sakkas) | ||
+ | * this might still not work but | ||
+ | * mdtraj installed in minicon3-py311 | ||
+ | * both centos7 ands rocky8 versions | ||
+ | |||
+ | < | ||
+ | |||
+ | # had to dig around aiohttp fails | ||
+ | # by installing an older version first | ||
+ | pip3 install aiohttp==3.9.0b0 | ||
+ | |||
+ | # then | ||
+ | pip3 install disutils | ||
+ | Successfully installed asyncio-3.4.3 disutils-1.4.32.post2 | ||
+ | |||
+ | </ | ||
===== Miniconda3-py311 ===== | ===== Miniconda3-py311 ===== | ||
Line 9: | Line 47: | ||
* module show miniconda3/ | * module show miniconda3/ | ||
* conda list will show you what is installed | * conda list will show you what is installed | ||
+ | * cudatoolkit will not load, but I found CuPY which does load | ||
+ | * https:// | ||
+ | * installed correct version for esx96 and test/ | ||
< | < | ||
- | # general | + | # thayerlab (queues: test, amber128) |
- | blas | + | # conda install |
- | intel-openmp | + | |
- | libgfortran-ng | + | |
- | libgfortran5 | + | |
- | llvm-openmp | + | |
- | mkl pkgs/ | + | |
- | | + | |
- | mkl_fft | + | |
- | mkl_random | + | |
- | mpi conda-forge/ | + | |
- | | + | |
- | numpy pkgs/ | + | |
- | numpy-base | + | |
- | openmpi | + | |
- | python_abi | + | |
- | scipy pkgs/ | + | |
- | tbb pkgs/ | + | |
- | # thayerlab (queues: test, amber128) | + | # pip3 install cuda-python |
- | # conda install -c nvidia cudatoolkit=11.6.2 cudnn=8.2.1.32 cuda-python=3.11 numba | + | Installing collected packages: cython, cuda-python |
+ | Successfully installed cuda-python-12.2.0 cython-3.0.0 <- wrong version, backwards compatible? | ||
+ | |||
+ | # pip3 install | ||
+ | Installing collected packages: pytz, cudatools, tzdata, python-dateutil, | ||
+ | Successfully installed cudatools-0.0.1 numpy-1.25.2 pandas-2.0.3 python-dateutil-2.8.2 pytz-2023.3 tzdata-2023.3 | ||
+ | # conda install numba | ||
numba conda-forge/ | numba conda-forge/ | ||
+ | [hmeij@n100 ~]$ module load cuda/11.6 | ||
+ | [hmeij@n100 ~]$ module load miniconda3/ | ||
+ | [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: | ||
+ | >>> | ||
+ | >>> | ||
+ | |||
+ | # added from nvidia channel | ||
+ | libcublas libcufft libcusparse libcusolver libcurand libcutensor | ||
+ | # general channel | ||
+ | cuda-thrust | ||
+ | |||
+ | # coolonlab | ||
+ | |||
+ | bwa | ||
+ | hdf5 1.10.2 | ||
+ | kallisto | ||
+ | perl 5.32.1 | ||
+ | star 2.5.2b | ||
| | ||
+ | # pollacklab | ||
+ | # do not load the module but source this file | ||
+ | |||
+ | [hmeij@cottontail2 ~]$ source / | ||
+ | |||
+ | [hmeij@cottontail2 ~]$ conda activate sage | ||
+ | |||
+ | (sage) [hmeij@cottontail2 ~]$ sage --version | ||
+ | SageMath version 10.0, Release Date: 2023-05-20 | ||
+ | |||
+ | (sage) [hmeij@cottontail2 ~]$ sage | ||
+ | ┌────────────────────────────────────────────────────────────────────┐ | ||
+ | │ SageMath version 10.0, Release Date: 2023-05-20 | ||
+ | │ Using Python 3.11.4. Type " | ||
+ | └────────────────────────────────────────────────────────────────────┘ | ||
+ | sage: exit | ||
+ | (sage) [hmeij@cottontail2 ~]$ conda deactivate | ||
+ | [hmeij@cottontail2 ~]$ | ||
+ | |||
</ | </ | ||
- | ===== OpenHPC Software ===== | ||
- | This list of software is compiled for Rocky 8 using the OpenHPC v2.4 gnu9-openmpi4 toolchain (in your default environm,ent). For gpu applications CUDA 11.6 is the default. That module '' | + | * **mdtraj, matplotlib, pandas** |
- | The control of the environment is done via environment modules. \\ | + | < |
- | Read this page https:// | + | |
- | The scheduler is Slurm and there is some basic information here\\ | + | [hmeij@cottontail2 ~]$ which python |
- | https://dokuwiki.wesleyan.edu/doku.php? | + | /share/apps/ |
- | https://dokuwiki.wesleyan.edu/doku.php?id=cluster:214#slurm_jobs | + | |
+ | [hmeij@cottontail2 ~]$ python | ||
+ | Python 3.11.4 (main, Jul 5 2023, 13:45:01) [GCC 11.2.0] on linux | ||
+ | Type " | ||
+ | >>> | ||
+ | >>> | ||
+ | |||
+ | </code> | ||
+ | |||
+ | * ** hoomd, cuda ** | ||
+ | * hoomd v4.3.0 with cuda toolkit 11.6 | ||
+ | | ||
+ | |||
+ | < | ||
+ | |||
+ | module load cuda/11.6 | ||
+ | which nvcc | ||
+ | echo $CUDA_HOME | ||
+ | |||
+ | module load miniconda3/ | ||
+ | |||
+ | export CONDA_OVERRIDE_CUDA=" | ||
+ | which conda | ||
+ | conda install " | ||
+ | |||
+ | cudatoolkit | ||
+ | hoomd | ||
+ | |||
+ | # starrlab | ||
+ | |||
+ | </ | ||
===== Pytraj ==== | ===== Pytraj ==== |