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cluster:73 [2023/04/27 14:30] hmeij07 [LAMMPS CPU/GPU] |
cluster:73 [2023/06/14 18:42] hmeij07 [Miniconda3] |
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** Flye ** | ** Flye ** | ||
- | Somewhat annoying, no miniconda3 package, so local install, use minconda3 environment as listed top of this section (python 3.9, gcc 9.2) | + | Somewhat annoying, no miniconda3 package, so local install, use minconda3 environment as listed top of this section (python 3.9, gcc 9.2). Local building (without installation) on centos7 greentail52. |
+ | |||
+ | * v2.9.2 (June 2023) | ||
+ | * python bin/flye | ||
+ | * chnage the PATHS accordingly | ||
+ | |||
+ | < | ||
+ | |||
+ | / | ||
+ | 2.9.2-b1794 | ||
+ | |||
+ | </ | ||
* v2.9.1 (October 2022) | * v2.9.1 (October 2022) | ||
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fasteners-0.18 mmtf-python-1.1.3 | fasteners-0.18 mmtf-python-1.1.3 | ||
mrcfile-1.4.3 msgpack-1.0.4 numpy-1.23.4 | mrcfile-1.4.3 msgpack-1.0.4 numpy-1.23.4 | ||
+ | |||
+ | </ | ||
+ | |||
+ | For **Lammps** (starrlab) 23April2023, | ||
+ | |||
+ | * / | ||
+ | * make yes-ml-pace | ||
+ | * make yes-gpu | ||
+ | * https:// | ||
+ | |||
+ | < | ||
+ | |||
+ | # Note: you must add this line to you env | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | # Note2: had to install 'conda install cudnn' and make two links to higher level libraries (a must not do) for libcudnn.so.8 and libcusolver.so.11 | ||
+ | |||
+ | [hmeij@greentail52 ~]$ which python | ||
+ | / | ||
+ | [hmeij@greentail52 ~]$ pip list | grep tensorflow | ||
+ | mesh-tensorflow | ||
+ | tensorflow | ||
+ | tensorflow-addons | ||
+ | tensorflow-datasets | ||
+ | tensorflow-estimator | ||
+ | tensorflow-gan | ||
+ | tensorflow-hub | ||
+ | tensorflow-io-gcs-filesystem 0.32.0 | ||
+ | tensorflow-metadata | ||
+ | tensorflow-probability | ||
+ | [hmeij@greentail52 ~]$ which pacemaker | ||
+ | / | ||
</ | </ | ||
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* 3 cuda versions with 3 different precision settings | * 3 cuda versions with 3 different precision settings | ||
* notes: / | * notes: / | ||
+ | * does **not** support openmp, look for the OpenHPC version for that | ||
+ | * 05/24/2023 remade with package CREATION added | ||
+ | * also read miniconda3 section for tensorflow/ | ||
< | < | ||
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# CPU | # CPU | ||
+ | | ||
+ | | ||
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- | which mpirun mpicc python | + | which mpirun mpicc python |
# CPU + GPU (exx96 queue, may run on test and amber128 queues) | # CPU + GPU (exx96 queue, may run on test and amber128 queues) | ||
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# related for starrlab | # related for starrlab | ||
+ | # https:// | ||
[hmeij@cottontail2 ~]$ module load miniconda3/ | [hmeij@cottontail2 ~]$ module load miniconda3/ |