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cluster:73 [2021/08/25 12:49] hmeij07 [Rstudio] |
cluster:73 [2022/01/31 16:30] hmeij07 [R & R/parallel] |
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Some compilations require 7.x and are in / | Some compilations require 7.x and are in / | ||
- | ====== Miniconda2 ===== | + | |
+ | ====== 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 is a software build and installation framework that allows you to manage (scientific) software on High Performance Computing (HPC) systems in an efficient way. | ||
+ | |||
+ | * supports 2469 different software packages (incl. toolchains, bundles) | ||
+ | * local page with lots of details | ||
+ | |||
+ | Easybuild uses '' | ||
+ | |||
+ | **Installed modules** and their dependencies | ||
+ | |||
+ | * astropy/ | ||
+ | * https:// | ||
+ | * contains package mpi4py, multithreading | ||
+ | * import erfa (needs to be loaded too), added later (pycuda, h5py for helios) | ||
+ | * to find '' | ||
+ | * emcee/ | ||
+ | * https:// | ||
+ | * contains package mpi4py, multithreading | ||
+ | * PyCUDA/ | ||
+ | * | ||
+ | |||
+ | To use module, discover the modules and load desired module. On '' | ||
+ | |||
+ | < | ||
+ | |||
+ | # cuda libs location | ||
+ | export LD_LIBRARY_PATH=\ | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | $LD_LIBRARY_PATH | ||
+ | |||
+ | |||
+ | # discover all modules | ||
+ | module use / | ||
+ | |||
+ | # view availability | ||
+ | module avail | ||
+ | |||
+ | # load | ||
+ | module load module_name | ||
+ | |||
+ | # list modules loaded | ||
+ | module list | ||
+ | |||
+ | # check, start app, import package (by full module name) | ||
+ | # note that these modules use different python versions | ||
+ | which python | ||
+ | python | ||
+ | >>> | ||
+ | |||
+ | # unload all modules (better to exit shell and start new one, | ||
+ | # purge will also unload system modules... | ||
+ | module purge | ||
+ | |||
+ | </ | ||
+ | |||
+ | ====== Hoomd ====== | ||
+ | |||
+ | HOOMD-blue is a Python package that runs simulations of particle systems on CPUs and GPUs. | ||
+ | |||
+ | * https:// | ||
+ | * requires both minconda3 (centos7) **and** cuda-10.2 (so queue exx96 only) | ||
+ | * python3.x included | ||
+ | * starrlab | ||
+ | |||
+ | Set up env for miniconda and cuda | ||
+ | |||
+ | < | ||
+ | |||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | |||
+ | | ||
+ | | ||
+ | | ||
+ | |||
+ | which mpirun python conda | ||
+ | which nvcc | ||
+ | |||
+ | # installation (not sure how this works, does the * not get expanded in shell?) | ||
+ | # seems to have worked forcing gpu package install on greentail52 | ||
+ | conda install -c conda-forge hoomd=*=*gpu* | ||
+ | |||
+ | |||
+ | $ conda list | egrep -i " | ||
+ | cudatoolkit | ||
+ | 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 | ||
+ | |||
+ | |||
+ | </ | ||
+ | |||
+ | * installed/ | ||
+ | |||
+ | < | ||
+ | |||
+ | ca-certificates-2021.10.8 | ||
+ | certifi-2021.10.8 | ||
+ | conda-4.10.3 | ||
+ | cudatoolkit-11.0.221 | ||
+ | hoomd-2.9.4 | ||
+ | openssl-1.1.1h | ||
+ | tbb-2020.2 | ||
+ | |||
+ | </ | ||
+ | |||
+ | * 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 (python 2.7) is hiding in section | * miniconda2 (python 2.7) is hiding in section | ||
Line 341: | Line 493: | ||
numpy | numpy | ||
time 1.8 h516909a_0 | time 1.8 h516909a_0 | ||
+ | astropy | ||
+ | attrs conda-forge/ | ||
+ | click conda-forge/ | ||
+ | coverage | ||
+ | hypothesis | ||
+ | iniconfig | ||
+ | more-itertools | ||
+ | packaging | ||
+ | pluggy | ||
+ | psutil | ||
+ | py | ||
+ | pyparsing | ||
+ | pytest | ||
+ | pytest-arraydiff | ||
+ | pytest-astropy | ||
+ | pytest-astropy-he~ conda-forge/ | ||
+ | pytest-cov | ||
+ | pytest-doctestplus conda-forge/ | ||
+ | pytest-filter-sub~ conda-forge/ | ||
+ | pytest-mock | ||
+ | pytest-openfiles | ||
+ | pytest-remotedata | ||
+ | sortedcontainers | ||
+ | toml | ||
+ | |||
</ | </ | ||
Line 407: | Line 584: | ||
</ | </ | ||
+ | |||
+ | 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. | ||
+ | |||
+ | </ | ||
+ | |||
====== pytraj ====== | ====== pytraj ====== | ||
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* Production version is installed in / | * Production version is installed in / | ||
- | * source / | + | * source / |
< | < | ||
Line 493: | Line 722: | ||
</ | </ | ||
- | * Test version is installed on local disk on host **greentail52** | + | * __Test__ |
* source / | * source / | ||
* Read [[cluster: | * Read [[cluster: | ||
Line 641: | Line 870: | ||
</ | </ | ||
- | * https:// | + | |
* The SRA Toolkit and SDK from NCBI is a collection of tools and libraries for using data in the INSDC Sequence Read Archives. | * The SRA Toolkit and SDK from NCBI is a collection of tools and libraries for using data in the INSDC Sequence Read Archives. | ||
* requires centos7 (glibc) so queues mwgpu, amber128, exx96 | * requires centos7 (glibc) so queues mwgpu, amber128, exx96 | ||
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</ | </ | ||
+ | |||
+ | * **adapterremoval** https:// | ||
+ | * **bwa** https:// | ||
+ | * **bowtie2** http:// | ||
+ | |||
+ | These are all part of Miniconda3 (centos7), to setup the environment consult | ||
+ | |||
+ | * https:// | ||
+ | * queues: mwgpu, amber128, exx96, debug server greentail52 | ||
+ | |||
+ | They are also available via Miniconda2 (centos6), consult | ||
+ | |||
+ | * https:// | ||
+ | * queues: hp12, mw256fd, tinymem, debug server swallowtail | ||
+ | |||
+ | < | ||
+ | |||
+ | [hmeij@greentail52 ~]$ conda list | egrep " | ||
+ | adapterremoval | ||
+ | bowtie2 | ||
+ | bwa | ||
+ | |||
+ | </ | ||
+ | |||
Line 2744: | Line 2997: | ||
* 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 ''/ |
< | < |