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cluster:215 [2023/11/10 16:21] hmeij07 [Python] |
cluster:215 [2023/11/22 19:31] hmeij07 [Miniconda3-py311] |
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* python v 3.12.0 | * python v 3.12.0 | ||
* galario 1.2.2 (no cuda support) | * galario 1.2.2 (no cuda support) | ||
- | * numpy, scipy, pandas, schwimmbad, emcee, | + | * numpy, scipy, pandas, schwimmbad, emcee, |
* galario build from source | * galario build from source | ||
* https:// | * https:// | ||
Line 120: | Line 120: | ||
</ | </ | ||
- | * **mdtraj** | + | |
< | < | ||
Line 132: | Line 132: | ||
>>> | >>> | ||
>>> | >>> | ||
+ | |||
+ | </ | ||
+ | |||
+ | * ** hoomd, cuda ** | ||
+ | * hoomd v4.3.0 with cuda toolkit 11.6 | ||
+ | * https:// | ||
+ | |||
+ | < | ||
+ | |||
+ | module load cuda/11.6 | ||
+ | which nvcc | ||
+ | echo $CUDA_HOME | ||
+ | |||
+ | module load miniconda3/ | ||
+ | |||
+ | export CONDA_OVERRIDE_CUDA=" | ||
+ | which conda | ||
+ | conda install " | ||
+ | |||
+ | cudatoolkit | ||
+ | hoomd | ||
+ | |||
+ | # starrlab | ||
+ | |||
+ | [hmeij@n100 ~]$ python3 | ||
+ | Python 3.11.5 | packaged by conda-forge | (main, Aug 27 2023, 03:34:09) [GCC 12.3.0] on linux | ||
+ | Type " | ||
+ | >>> | ||
+ | >>> | ||
+ | >>> | ||
+ | >>> | ||
+ | >>> | ||
+ | >>> | ||
</ | </ |