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cluster:73 [2021/11/03 15:16] hmeij07 [EasyBuild] |
cluster:73 [2022/12/01 18:57] hmeij07 [HPC SDK] |
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====== Software ====== | ====== Software ====== | ||
+ | |||
+ | [[cluster: | ||
+ | |||
+ | Below is all centos 6 and/or 7, which may or may not run in 8. | ||
+ | |||
IMPORTANT NOTE: **Since moving to the TrueNAS/ZFS appliance all references to** ''/ | IMPORTANT NOTE: **Since moving to the TrueNAS/ZFS appliance all references to** ''/ | ||
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on either cottontail2 or node n33 located at / | on either cottontail2 or node n33 located at / | ||
Some compilations require 7.x and are in / | Some compilations require 7.x and are in / | ||
+ | |||
+ | |||
+ | |||
+ | ====== Trimmomatic ====== | ||
+ | |||
+ | * http:// | ||
+ | * binary download and stage | ||
+ | |||
+ | < | ||
+ | |||
+ | / | ||
+ | [root@cottontail Trimmomatic-0.39]# | ||
+ | total 176 | ||
+ | drwxr-xr-x 2 root root 8 Apr 8 2019 adapters | ||
+ | -rw-r--r-- 1 root root 35147 May 16 2018 LICENSE | ||
+ | -rw-r--r-- 1 root root 128502 Apr 8 2019 trimmomatic-0.39.jar | ||
+ | |||
+ | </ | ||
+ | |||
+ | |||
+ | ====== HPC SDK ====== | ||
+ | |||
+ | * https:// | ||
+ | * Nvidia SDK v 22.2 | ||
+ | |||
+ | ====== Magenta ====== | ||
+ | |||
+ | An open source research project exploring the role of machine learning as a tool in the creative process. | ||
+ | |||
+ | * https:// | ||
+ | * installed in miniconda3' | ||
+ | * queues: mwgpu, amber128, exx96 | ||
+ | * (MUSC/ | ||
====== EasyBuild ====== | ====== EasyBuild ====== | ||
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Easybuild uses '' | Easybuild uses '' | ||
- | **Installed | + | **Installed |
- | * astropy-4.2.1-fosscuda-2020b | + | * astropy/4.2.1-fosscuda-2020b |
- | * emcee-2.2.1-foss-2019a | + | * https:// |
+ | * contains package mpi4py, multithreading | ||
+ | * import erfa (needs to be loaded too), added later (pycuda, h5py for helios) | ||
+ | * to find '' | ||
+ | * emcee/2.2.1-foss-2019a | ||
+ | * https:// | ||
+ | * contains package mpi4py, multithreading | ||
+ | * PyCUDA/ | ||
+ | * | ||
- | To use module, discover the modules and load desired module. On '' | + | To use module, discover the modules and load desired module. On '' |
< | < | ||
+ | |||
+ | # cuda libs location | ||
+ | export LD_LIBRARY_PATH=\ | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | $LD_LIBRARY_PATH | ||
+ | |||
# discover all modules | # discover all modules | ||
Line 49: | Line 103: | ||
module list | module list | ||
- | # check, start app, import package (astropy or emcee) | + | # check, start app, import package (by full module name) |
# note that these modules use different python versions | # note that these modules use different python versions | ||
which python | which python | ||
+ | python | ||
+ | >>> | ||
+ | |||
+ | # unload all modules (better to exit shell and start new one, | ||
+ | # purge will also unload system modules... | ||
+ | module purge | ||
</ | </ | ||
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cudatoolkit | cudatoolkit | ||
hoomd | hoomd | ||
+ | |||
+ | |||
+ | # ahh, hamed found an error | ||
+ | conda install -c conda-forge cudatoolkit=10.2 | ||
+ | |||
+ | The following packages will be DOWNGRADED: | ||
+ | |||
+ | cudatoolkit | ||
+ | hoomd 2.9.4-gpu_py38h02d30ca_1 --> 2.9.4-gpu_py38h5bdc439_1 | ||
+ | |||
</ | </ | ||
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</ | </ | ||
+ | |||
+ | * and | ||
+ | |||
+ | < | ||
+ | |||
+ | conda install -c conda-forge gsd | ||
+ | |||
+ | |||
+ | The following NEW packages will be INSTALLED: | ||
+ | |||
+ | _openmp_mutex | ||
+ | gsd conda-forge/ | ||
+ | libgomp | ||
+ | |||
+ | The following packages will be UPDATED: | ||
+ | |||
+ | certifi | ||
+ | conda | ||
+ | libgcc-ng | ||
+ | openssl | ||
+ | |||
+ | </ | ||
+ | |||
+ | |||
====== Miniconda2 ====== | ====== Miniconda2 ====== | ||
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Suite of tools for high-accuracy basecaling, assembly, polishing, and alignment. Installed in a specific miniconda3 environment (see below). | Suite of tools for high-accuracy basecaling, assembly, polishing, and alignment. Installed in a specific miniconda3 environment (see below). | ||
- | * Requires centos7 so queues mwgpu, amber128, exx96 | + | * Requires centos7 so queues mwgpu, |
* debug server greentail52 | * debug server greentail52 | ||
* PREFIX=/ | * PREFIX=/ | ||
Line 157: | Line 251: | ||
< | < | ||
- | # environment | + | # environment |
source / | source / | ||
export PATH=/ | export PATH=/ | ||
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which conda python pip mpirun gcc cmake | which conda python pip mpirun gcc cmake | ||
python --version | python --version | ||
+ | |||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | |||
</ | </ | ||
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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) | ||
+ | |||
+ | * v2.9.1 (October 2022) | ||
+ | * python bin/flye | ||
+ | * change the PATHs accordingly | ||
+ | |||
+ | < | ||
+ | |||
+ | / | ||
+ | 2.9.1-b1780 | ||
+ | |||
+ | </ | ||
+ | |||
+ | * v2.9 (August 2021) | ||
+ | * python bin/flye | ||
+ | |||
+ | < | ||
+ | |||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | which flye | ||
+ | / | ||
+ | flye --version | ||
+ | 2.9-b1774 | ||
+ | |||
+ | </ | ||
* https:// | * https:// | ||
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</ | </ | ||
+ | |||
+ | Then | ||
+ | --- // | ||
+ | |||
+ | < | ||
+ | |||
+ | # using pip3 | ||
+ | Successfully installed magenta-2.1.3 python-rtmidi-1.1.2 | ||
+ | |||
+ | Successfully installed keras-2.7.0 libclang-12.0.0 tensorboard-2.7.0 \ | ||
+ | tensorflow-2.7.0 tensorflow-estimator-2.7.0 tensorflow-io-gcs-filesystem-0.22.0 | ||
+ | |||
+ | </ | ||
+ | |||
+ | Added\\ | ||
+ | --- // | ||
+ | # https:// | ||
+ | |||
+ | < | ||
+ | |||
+ | conda install -c bioconda samtools=1.9 --force-reinstall | ||
+ | |||
+ | |||
+ | The following NEW packages will be INSTALLED: | ||
+ | |||
+ | gettext | ||
+ | htslib | ||
+ | libdeflate | ||
+ | libglib | ||
+ | libiconv | ||
+ | |||
+ | The following packages will be UPDATED: | ||
+ | |||
+ | cffi pkgs/ | ||
+ | libedit | ||
+ | samtools | ||
+ | |||
+ | The following packages will be SUPERSEDED by a higher-priority channel: | ||
+ | |||
+ | glib pkgs/ | ||
+ | libffi | ||
+ | ncurses | ||
+ | python | ||
+ | sqlite | ||
+ | |||
+ | $ samtools --version | ||
+ | samtools 1.9 | ||
+ | Using htslib 1.9 | ||
+ | Copyright (C) 2018 Genome Research Ltd. | ||
+ | |||
+ | </ | ||
+ | |||
+ | * **iqtree** fcohanlab/ | ||
+ | |||
+ | < | ||
+ | |||
+ | [hmeij@greentail52 ~]$ iqtree --version | ||
+ | IQ-TREE multicore version 2.0.3 for Linux 64-bit built Dec 20 2020 | ||
+ | |||
+ | |||
+ | </ | ||
+ | |||
+ | * https:// | ||
+ | * calterlab, annika (used pip to install) | ||
+ | |||
+ | < | ||
+ | |||
+ | Successfully installed | ||
+ | GridDataFormats-1.0.1 MDAnalysis-2.3.0 | ||
+ | fasteners-0.18 mmtf-python-1.1.3 | ||
+ | mrcfile-1.4.3 msgpack-1.0.4 numpy-1.23.4 | ||
+ | |||
+ | </ | ||
+ | |||
====== pytraj ====== | ====== pytraj ====== | ||
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====== OpenHPC ====== | ====== OpenHPC ====== | ||
- | So I remember where I put the repos ''/ | + | So I remember where I put the tar repo file |
- | * whitetail tar ball for centos7/ | + | * OpenHPC v2.4 |
- | * http:// | + | * Rocky 8.5 |
- | * http://repos.openhpc.community/ohpc-1.3/1.3.9/ | + | * Slurm 20.11.8 |
- | * https://github.com/ | + | * Warewulf 3.9 |
+ | * x86_64 | ||
+ | |||
+ | < | ||
+ | |||
+ | [root@cottontail2 ~]# ll /share/apps/src/cottontail2/ | ||
+ | total 8290421 | ||
+ | -rw------- 1 root root | ||
+ | -rw-r--r-- 1 root root 10720 Mar 17 09:35 ohpc-release-2-1.el8.x86_64.rpm | ||
+ | -rw-r--r-- 1 root root 8531681280 Mar 17 09:33 OpenHPC-2.4.EL_8.x86_64.tar | ||
+ | |||
+ | </code> | ||
====== OneAPI ====== | ====== OneAPI ====== | ||
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</ | </ | ||
+ | * **mapDamage2** | ||
+ | * https:// | ||
+ | * docker container is broke | ||
+ | * requires centos6 so queues hp12, mw128 .. may run elsewhere? | ||
+ | * conda install -c ' | ||
+ | |||
+ | |||
+ | < | ||
+ | |||
+ | # env | ||
+ | export PATH="/ | ||
+ | export LD_LIBRARY_PATH="/ | ||
+ | |||
+ | The following NEW packages will be INSTALLED: | ||
+ | |||
+ | mapdamage2 | ||
+ | pysam bioconda/ | ||
+ | seqtk bioconda/ | ||
+ | |||
+ | [hmeij@petaltail ~]$ mapDamage --version | ||
+ | 2.0.6 | ||
+ | |||
+ | </ | ||
+ | |||
+ | * **PCAngsd**, | ||
+ | * https:// | ||
+ | * apparently the repo is needed ''/ | ||
+ | |||
+ | < | ||
+ | |||
+ | source / | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | which pcangsd | ||
+ | / | ||
+ | pcangsd --version | ||
+ | pcangsd 1.10 | ||
+ | |||
+ | </ | ||
+ | |||
+ | * **Standard RAxML version** | ||
+ | * https:// | ||
+ | |||
+ | < | ||
+ | |||
+ | # add path to $PATH | ||
+ | |||
+ | [hmeij@greentail52 tmp]$ ll / | ||
+ | total 3202 | ||
+ | -rwxr-xr-x 1 hmeij its 1177632 Apr 25 14:49 raxmlHPC-AVX | ||
+ | -rwxr-xr-x 1 hmeij its 1177632 Apr 25 14:49 raxmlHPC-AVX2 | ||
+ | -rwxr-xr-x 1 hmeij its 1152040 Apr 25 14:49 raxmlHPC_serial | ||
+ | -rwxr-xr-x 1 hmeij its 1185704 Apr 25 14:49 raxmlHPC-SSE3 | ||
+ | |||
+ | </ | ||
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cufflinks | cufflinks | ||
samtools | samtools | ||
+ | |||
+ | # fcohan lab | ||
+ | [hmeij@petaltail ~]$ iqtree --version | ||
+ | IQ-TREE multicore version 2.1.4-beta COVID-edition for Linux 64-bit built Jun 24 2021 | ||
</ | </ | ||
+ | |||
+ | |||
**Trinity** assembles transcript sequences from Illumina RNA-Seq data. | **Trinity** assembles transcript sequences from Illumina RNA-Seq data. | ||
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* https:// | * https:// | ||
* C11++ on CentOS6, two version of gcc | * C11++ on CentOS6, two version of gcc | ||
- | * read the R-3.6.1_configure file in ''/ | + | * read the R-3.6.1_configure file in ''/ |
< | < | ||
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====== Amber ====== | ====== Amber ====== | ||
+ | |||
+ | ** Amber 22 ** | ||
+ | |||
+ | Details on how to run on CentOS7 can be found at | ||
+ | |||
+ | * https:// | ||
** Amber 20 ** | ** Amber 20 ** |