This is an old revision of the document!
IMPORTANT NOTE: Since moving to the TrueNAS/ZFS appliance all references to /home/apps
should be replaced with /share/apps
which points to /zfshomes/apps
— Henk 2020/07/31 15:08
The listings below will be updated as software is installed, location is /share/apps/ or /home/apps/ (same thing).
Please note that what you find in /usr/local/bin is local to the head node and /home/apps/bin is available cluster wide (which is in your default PATH)
Most of the compilations have been performed by Intel's icc/ifort compilers.
Old compilations, mostly located in /share/apps, are RHEL 5.5
Newer compilations are done with CentOS 6.10 (since summer 2013)
on either cottontail2 or node n33 located at /share/apps/CENTOS6
Some compilations require 7.x and are in /share/apps/CENTOS7
export PATH="/share/apps/CENTOS6/miniconda2/bin:$PATH" export LD_LIBRARY_PATH="/share/apps/CENTOS6/miniconda2/lib:$LD_LIBRARY_PATH" Successfully installed macs-1.4.3 # note: macs2 Python version must >= 3.6! # or change python version to # ls /share/apps/CENTOS6/python/2.7.9/bin/macs2 /share/apps/CENTOS6/python/2.7.9/bin/macs2 # or change python version to which python: /share/apps/CENTOS7/python/3.8.3/bin/python pip list: Package Version --------------- ------- bowtie 0.11.0 MACS2 2.2.7.1 numpy 1.18.5 picard 2.3.2 scipy 1.4.1 export PATH="/share/apps/CENTOS6/sequencingtools/bowtie2-2.4.1-linux-x86_64:$PATH" export PATH=/share/apps/CENTOS6/gcc/4.8.4/bin:$PATH export LD_LIBRARY_PATH=/share/apps/CENTOS6/gcc/4.8.4/lib64:/share/apps/CENTOS6/gcc/4.8.4/lib:$LD_LIBRARY_PATH which gcc: /share/apps/CENTOS6/gcc/4.8.4/bin/gcc which python: /share/apps/CENTOS6/miniconda2/bin/python which perl: /share/apps/CENTOS6/miniconda2/bin/perl export PATH=/share/apps/CENTOS6/R/3.6.1b/bin:$PATH export LD_LIBRARY_PATH=/share/apps/CENTOS6/R/3.6.1b/lib64:$LD_LIBRARY_PATH export PATH=/home/apps/CENTOS6/R/packages/bin:$PATH export LD_LIBRARY_PATH=/home/apps/CENTOS6/R/packages/lib:$LD_LIBRARY_PATH which R: /share/apps/CENTOS6/R/3.6.1b/bin/R ldd /home/apps/CENTOS6/R/3.6.1b/lib64/R/bin/exec/R java --version: java 12.0.2 2019-07-16 # /share/apps/java/latest -> jdk-12.0.2 java -jar /share/apps/CENTOS6/sequencingtools/picard-2.23.0/picard.jar -h USAGE: PicardCommandLine <program name> [-h] export PATH=/share/apps/CENTOS6/sequencingtools/bedtools-2.29.2/bin:$PATH bedtools --version: bedtools v2.29.2
exx96
provides access to docker containers andSamtools is a suite of programs for interacting with high-throughput sequencing data. It consists of three separate repositories:
# add to environment export PATH=/share/apps/CENTOS6/samtools/1.10/bin:$PATH export PATH=/share/apps/CENTOS6/bcftools/1.10.2/bin:$PATH export PATH=/share/apps/CENTOS6/htslib/1.10.2/bin:$PATH
# does not seem to work against htslib version above... export HTSSRC=/share/apps/CENTOS6/ANGSD/htslib export PATH=/share/apps/CENTOS6/ANGSD/angsd:$PATH
# with local java jre1.8.0_212 export PATH=/share/apps/CENTOS6/beast/2.6.0/bin:$PATH
CD-HIT is a widely used program for clustering biological sequences to reduce sequence redundancy and improve the performance of other sequence analyses.
Open-Source Computational Structural Biology Framework
OpenStructure relies on these applications and Python 2.7.15 (see python2 section).
-- Boost version: 1.68.0 -- Found the following Boost libraries: -- python -- unit_test_framework -- filesystem -- system -- iostreams -- program_options -- regex -- thread -- Found ZLIB: /share/apps/CENTOS6/zlib/1.2.11/lib/libz.so (found version "1.2.11") -- Found PNG: /share/apps/CENTOS6/lpng/1.6.37/lib/libpng.so (found version "1.2.49") -- Found EIGEN: /share/apps/CENTOS6/eigen/3.2.10 -- Numpy headers found -- Found FFTW: /share/apps/CENTOS6/fftw/3.3.8-enable-single/lib/libfftw3f.so -- Found TIFF: /share/apps/CENTOS6/tiff/4.0.9/lib/libtiff.so (found version "4.0.9") # setup the environment egrep ^export /share/apps/CENTOS6/openstructure/1.9-install.txt ost --help Usage: ost [ost options] [script to execute] [script parameters] or ost [action name] [action options]
Remarkably complex compilations.
An Easy and Professional Tool to Learn & Teach Programming with Python
Phylogenetic Analysis by Maximum Likelihood (PAML)…programs for phylogenetic analyses of DNA or protein sequences using maximum likelihood.
# needed for _ctypes to compile properly for https retrievals yum install openssl openssl-devel yum install yum install libffi-devel libffi tar -xvf ../Python-3.8.3.tgz cd Python-3.8.3/ ./configure --prefix=/share/apps/CENTOS7/python/3.8.3 --enable-optimizations make make install pip3 install --upgrade pip # make symbolic links python3->pyhton, pip3->pip # drop all the packages in from previous versions https://dokuwiki.wesleyan.edu/doku.php?id=cluster:73#python3
Added to both 3.5.2 versions
pycuda
— Henk 2020/02/18 08:45
Added to both 3.5.2 versions
Successfully installed
boto-2.49.0 boto3-1.12.0 botocore-1.15.0 gensim-3.8.1 jmespath-0.9.4 s3transfer-0.3.3 smart-open-1.9.0
joblib, scikit-learn, sklearn
Requirement already satisfied:
keras keras-preprocessing keras-applications
tensorflow (requires centos7)
— Henk 2020/02/17 13:02
Added to both 3.5.2 versions
jupyter-notebook
only runs in 3.5.2 (non-mpi)
— Henk 2019/07/23 09:04
Successfully installed Send2Trash-1.5.0 ipywidgets-7.5.0 jupyter-1.0.0 jupyter-client-5.3.1 jupyter-console-6.0.0 notebook-6.0.0 prometheus-client-0.7.1 terminado-0.8.2 widgetsnbextension-3.5.0 json5-0.8.5 jupyterlab-1.0.2 jupyterlab-server-1.0.0 tornado-6.0.3
Added to both python versions 3.5.2 and 3.5.2-mpi the following modules all needed for Spyder.
— Henk 2019/04/25 09:21
Successfully installed PyQT5-5.12.1 PyQt5-sip-4.19.15 Successfully installed Jinja2-2.10.1 MarkupSafe-1.1.1 alabaster-0.7.12 asn1crypto-0.24.0 astroid-2.2.5 attrs-19.1.0 babel-2.6.0 backcall-0.1.0 bleach-3.1.0 certifi-2019.3.9 cffi-1.12.3 chardet-3.0.4 cloudpickle-0.8.1 cryptography-2.6.1 decorator-4.4.0 defusedxml-0.6.0 docutils-0.14 entrypoints-0.3 idna-2.8 imagesize-1.1.0 ipykernel-5.1.0 ipython-7.4.0 ipython-genutils-0.2.0 isort-4.3.17 jedi-0.13.3 jeepney-0.4 jsonschema-3.0.1 jupyter-client-5.2.4 jupyter-core-4.4.0 keyring-19.0.1 lazy-object-proxy-1.3.1 mccabe-0.6.1 mistune-0.8.4 nbconvert-5.4.1 nbformat-4.4.0 numpydoc-0.9.1 packaging-19.0 pandocfilters-1.4.2 parso-0.4.0 pexpect-4.7.0 pickleshare-0.7.5 prompt-toolkit-2.0.9 psutil-5.6.1 ptyprocess-0.6.0 pycodestyle-2.5.0 pycparser-2.19 pyflakes-2.1.1 pygments-2.3.1 pylint-2.3.1 pyqtwebengine-5.12.1 pyrsistent-0.14.11 pyzmq-18.0.1 qtawesome-0.5.7 qtconsole-4.4.3 qtpy-1.7.0 requests-2.21.0 rope-0.14.0 secretstorage-3.1.1 snowballstemmer-1.2.1 sphinx-2.0.1 sphinxcontrib-applehelp-1.0.1 sphinxcontrib-devhelp-1.0.1 sphinxcontrib-htmlhelp-1.0.2 sphinxcontrib-jsmath-1.0.1 sphinxcontrib-qthelp-1.0.2 sphinxcontrib-serializinghtml-1.1.3 spyder-3.3.4 spyder-kernels-0.4.4 testpath-0.4.2 tornado-6.0.2 traitlets-4.3.2 typed-ast-1.3.4 urllib3-1.24.2 wcwidth-0.1.7 webencodings-0.5.1 wrapt-1.11.1 wurlitzer-1.0.2
Environment
export PATH=/share/apps/CENTOS6/openmpi/3.1.3/bin:$PATH export LD_LIBRARY_PATH=/share/apps/CENTOS6/openmpi/3.1.3/lib:$LD_LIBRARY_PATH which mpicc /share/apps/CENTOS6/openmpi/3.1.3/bin/mpicc CC=mpicc LDSHARED="mpicc -shared" ./configure --prefix=/share/apps/CENTOS6/python/3.5.2-mpi export PATH=/share/apps/CENTOS6/python/3.5.2-mpi/bin:$PATH export LD_LIBRARY_PATH=/share/apps/CENTOS6/python/3.5.2-mpi/lib:$LD_LIBRARY_PATH <code> Packages <code> Successfully installed nltk-3.4 Successfully installed numpy-1.16.2 Successfully installed scipy-1.2.1 Successfully installed Cython-0.29.6 Successfully installed jenkspy-0.1.5 Successfully installed pandas-0.24.2 python-dateutil-2.8.0 pytz-2018.9 Successfully installed argparse-1.4.0 Installing collected packages: readline Successfully installed mpi4py-3.0.1 Successfully installed emcee-2.2.1 Installed /home/apps/CENTOS6/python/3.5.2-mpi/lib/python3.5/site-packages/pandas2-0.0.0-py3.5.egg Successfully installed cycler-0.10.0 Successfully installed kiwisolver-1.0.1 Successfully installed matplotlib-3.0.3 pyparsing-2.3.1 Successfully installed seaborn-0.9.0 Successfully installed subprocess32-3.5.3 Successfully installed astropy-3.1.2 Successfully installed pathlib2-2.3.3 Successfully installed scandir-1.10.0 Successfully installed os0-0.2.14 Successfully installed pickle-utils-0.1
Successfully installed emcee-2.2.1 Requirement already satisfied: mpi4py in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (2.0.0) Successfully installed argparse-1.4.0 Successfully installed readline-6.2.4.1 Requirement already satisfied: pandas in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (0.21.0) Requirement already satisfied: python-dateutil>=2 in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (from pandas) (2.6.1) Requirement already satisfied: pytz>=2011k in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (from pandas) (2017.3) Requirement already satisfied: numpy>=1.9.0 in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (from pandas) (1.15.4) Requirement already satisfied: six>=1.5 in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (from python-dateutil>=2->pandas) (1.11.0) Installed /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages/pandas2-0.0.0-py3.5.egg Successfully installed cycler-0.10.0 kiwisolver-1.0.1 matplotlib-3.0.3 pyparsing-2.3.1 seaborn-0.9.0 Installed /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages/subprocess32-3.5.3-py3.5.egg Successfully installed astropy-3.1.2 Successfully installed pathlib2-2.3.3 Requirement already satisfied: matplotlib in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (3.0.3) Requirement already satisfied: cycler>=0.10 in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (from matplotlib) (0.10.0) Requirement already satisfied: numpy>=1.10.0 in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (from matplotlib) (1.15.4) Requirement already satisfied: pyparsing!=2.0.4,!=2.1.2,!=2.1.6,>=2.0.1 in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (from matplotlib) (2.3.1) Requirement already satisfied: python-dateutil>=2.1 in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (from matplotlib) (2.6.1) Requirement already satisfied: kiwisolver>=1.0.1 in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (from matplotlib) (1.0.1) Requirement already satisfied: six in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (from cycler>=0.10->matplotlib) (1.11.0) Requirement already satisfied: setuptools in /home/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages (from kiwisolver>=1.0.1->matplotlib) (20.10.1)
export PATH=/share/apps/CENTOS6/python/3.5.2/bin:$PATH export LD_LIBRARY_PATH=/share/apps/CENTOS6/python/3.5.2/lib:$LD_LIBRARY_PATH
— Henk 2017/02/06 10:45 Added to 3.5
Copying mpi4py.egg-info to /share/apps/CENTOS6/python/3.5.2/lib/python3.5/site-packages/mpi4py-2.0.0-py3.5.egg-info but I had to change the code and I do not know what the impact might be src/mpi4py.MPI.c /* __pyx_v_rd = MPI_CONVERSION_FN_NULL; */ __pyx_v_rd = 0; Use this env pointing to old MPI versions export MPI_DIR=/share/apps/openmpi/1.2+intel-10 export PATH=/share/apps/CENTOS6/python/3.5.2/bin:$PATH export PATH=/share/apps/openmpi/1.2+intel-10/bin:$PATH export LD_LIBRARY_PATH=/share/apps/CENTOS6/python/3.5.2/lib:$LD_LIBRARY_PATH export LD_LIBRARY_PATH=/share/apps/openmpi/1.2+intel-10/lib:$LD_LIBRARY_PATH
These versions of python can be set with your PYTHONPATH and PYTHONHOME env variables. For syntax, see the Autodock section.
FastQC A quality control tool for high throughput sequence data.
java -version
latest JDK installed, in default PATH which java
kallisto is a program for quantifying abundances of transcripts from bulk and single-cell RNA-Seq data, or more generally of target sequences using high-throughput sequencing reads.
export PATH="/share/apps/CENTOS6/miniconda2/bin:$PATH" export LD_LIBRARY_PATH="/share/apps/CENTOS6/miniconda2/lib:$LD_LIBRARY_PATH" bwa: 0.7.17-h84994c4_5 bioconda perl: 5.26.2-h14c3975_1002 conda-forge bowtie bioconda/linux-64::bowtie-1.2.2-py27h2d50403_1 tbb conda-forge/linux-64::tbb-2019.4-h6bb024c_0 star bioconda/linux-64::star-2.7.0d-0 hdf5 conda-forge/linux-64::hdf5-1.10.3-hba1933b_1001 kallisto bioconda/linux-64::kallisto-0.45.0-hdcc98e5_0
Trinity assembles transcript sequences from Illumina RNA-Seq data.
Trinity seems to need makeblastdb. BLAST finds regions of similarity between biological sequences.
export TRINITY_HOME=/share/apps/CENTOS6/trinityrnaseq-Trinity-v2.8.4 export PATH=$TRINITY_HOME:$PATH python 2.7 modules (these do not work with Trinity...bowtie2, jellyfish, salmon?) bowtie2-2.3.4.3 | py27he860b03_1 11.9 MB bioconda jellyfish conda-forge/linux-64::jellyfish-0.6.1-py27h14c3975_1000 bzip2-1.0.6 | h14c3975_1002 415 KB conda-forge icu-58.2 | hf484d3e_1000 22.6 MB conda-forge jemalloc-5.1.0 | hf484d3e_1000 10.2 MB conda-forge libboost-1.67.0 | h46d08c1_4 20.9 MB salmon-0.13.1 | h86b0361_0 4.2 MB bioconda xz-5.2.4 | h14c3975_1001 366 KB conda-forge trinity modules Inchworm: has been Installed Properly Chrysalis: has been Installed Properly QuantifyGraph: has been Installed Properly GraphFromFasta: has been Installed Properly ReadsToTranscripts: has been Installed Properly parafly: has been Installed Properly slclust: has been Installed Properly collectl: has been Installed Properly
Apparently bowtie, jellyfish, and salmon are not found as python modules. Install binaries from
and put them in the miniconda2 directory as that is the python used.
#!/bin/bash # submit via 'bsub < run_trinity' #BSUB -n 24 #BSUB -R "span[hosts=1]" #BSUB -q mw256fd #BSUB -J trinity #BSUB -o trinity_assembly #BSUB -e trinity_stderr export TRINITY_HOME=/share/apps/CENTOS6/trinityrnaseq-Trinity-v2.8.4 export PATH=$TRINITY_HOME:$PATH export PATH="/share/apps/CENTOS6/miniconda2/bin:$PATH" export LD_LIBRARY_PATH="/share/apps/CENTOS6/miniconda2/lib:$LD_LIBRARY_PATH" export PATH="/share/apps/CENTOS6/python/3.5.2/samtools-1.9/bin:$PATH" export PATH="/share/apps/CENTOS6/miniconda2/bowtie2-2.3.5-linux-x86_64:$PATH" export PATH="/share/apps/CENTOS6/miniconda2/jellyfish-2.2.10:$PATH" export PATH="/share/apps/CENTOS6/miniconda2/salmon-0.13.1_linux_x86_64/bin:$PATH" export LD_LIBRARY_PATH="/share/apps/CENTOS6/miniconda2/salmon-0.13.1_linux_x86_64/lib:$LD_LIBRARY_PATH" # unique job scratch dirs MYSANSCRATCH=/sanscratch/$LSB_JOBID MYLOCALSCRATCH=/localscratch/$LSB_JOBID MYLOCALSCRATCH5TB=/localscratch5tb/$LSB_JOBID export MYSANSCRATCH MYLOCALSCRATCH MYLOCALSCRATCH5TB # cd to remote working directory, only exists on mw256fd nodes cd $MYLOCALSCRATCH5TB pwd Trinity --seqType fq --max_memory 240G \ --left /sanscratch/tearley/seqs/illumina/fwd.fastq.gz \ --right /sanscratch/tearley/seqs/illumina/rev.fastq.gz --CPU 24 \ --long_reads /sanscratch/tearley/seqs/pacbio/ccs.fasta # copy results to home (fix this brute force, keep results only...) scp -r ./trinity_out_dir ~/trinity_out_dir_$LSB_JOBID
All of these are located in /share/apps/CENTOS6/python/3.5.2/
Deepbinner: a deep convolutional neural network barcode demultiplexer for Oxford Nanopore reads
Canu: a single molecule sequence assembler for genomes large and small.
Eigen: Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms.
Nanopolish : Software package for signal-level analysis of Oxford Nanopore sequencing data.
BioPython : Aset of freely available tools for biological computation
Samtools: is a suite of programs for interacting with high-throughput sequencing data. It consists of three separate repositories:
Minimap2: A versatile pairwise aligner for genomic and spliced nucleotide sequences
Caution Consult file /share/apps/src/cottontail2/ZENO_configure
regarding the fix that was applied to SphereCenterModel/NanoFLANNSort.cc
which is not a fix at all. Your mileage may vary.
# zeno-mpi was compiled with this MPI flavor /share/apps/CENTOS6/miniconda2/bin/mpicc /share/apps/CENTOS6/miniconda2/bin/mpicxx # also setup these export NANOFLANN_DIR=/share/apps/CENTOS6/nanoflann export SPRNG_DIR=/share/apps/CENTOS6/sprng5
Accelerated Library for Analysing Radio Interferometer Observations
[hmeij@cottontail ~]$ conda --version conda 4.5.4 $HOME/.bashrc for galario # added by Miniconda2 installer export PATH="/share/apps/CENTOS6/miniconda2/bin:$PATH"
FreeSurfer is a software package for the analysis and visualization of structural and functional neuroimaging data from cross-sectional or longitudinal studies
FSL is a comprehensive library of analysis tools for FMRI, MRI and DTI brain imaging data.
Molecular Modeling Software
NOTE: Lots of errors in compiling serial mode.
NOTE2: When compiling campari_threads ewaldo.f90 fails terribly
FastTree infers approximately-maximum-likelihood phylogenetic trees from alignments of nucleotide or protein sequences.
Mathematics software, a viable free open source alternative to Magma, Maple, Mathematica and Matlab.
# compiled against CentOS 6.4 (sharptail6) using this python version export PATH=/share/apps/CENTOS6/python/2.7.9/bin:$PATH export LD_LIBRARY_PATH=/share/apps/CENTOS6/python/2.7.9/lib:$LD_LIBRARY_PATH
The National Center for Biotechnology Information advances science and health by providing access to biomedical and genomic information.
Bayesian hierarchical models using Markov Chain Monte Carlo (MCMC) simulation that can be controlled from R.
Compiled for every queue, for usage consult BLCR Checkpoint in OL3 and BLCR Checkpoint in OL3 for serial and parallel approaches.
Astronomy package for exoplanet searches.
Installed into Python 2.7.10 on CentOS6.x, making sure CentOS gcc and gfortran are first in path.
# select vanilla python to use for centos6.x 64 bit # also installed easy_install and pulled down new Numpy export PATH=/share/apps/CENTOS6/python/2.7.10/bin:$PATH export LD_LIBRARY_PATH=/share/apps/CENTOS6/python/2.7.10/lib:$LD_LIBRARY_PATH # notes: had to change --opt flag # had to use the MAC line for compilation to avoid the invalid ELF header error python setup.py config_fc --fcompiler=gnu95 --opt="-03" \ --f90flags="-cpp -fopenmp -march=native -mno-avx" build python setup.py install Writing /share/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/PyTransit-1.0-py2.7.egg-info # later added Using /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/numpy-1.10.1-py2.7-linux-x86_64.egg Finished processing dependencies for emcee==2.1.0 Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/astropy-1.1rc2-py2.7-linux-x86_64.egg Writing /share/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/scipy-0.16.1-py2.7.egg-info # make sure correct mpi tools env MPICC=/path/to/mpicc pip install mpi4py
For MPI4py had to force MPI-2
export PATH=/home/apps/openmpi/1.2+intel-10/bin:$PATH export LD_LIBRARY_PATH=/home/apps/openmpi/1.2+intel-10/lib:$LD_LIBRARY_PATH python setup.py build --configure python setup.py install
And added on 09Aug2017 https://github.com/lkreidberg/batman Writing /share/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/batman_package-2.4.5-py2.7.egg-info
There is also a version in /share/apps/CENTOS6/blcr_soft with PyTransit and Emcee
Intel compiler library for parallel jobs.
Add to your LD_LIBRARY_PATH
Automatically generates schematic diagrams of protein-ligand interactions for a given PDB file.
Next generation parallel sequencing technologies made chromatin immunoprecipitation followed by sequencing (ChIP-Seq) a popular strategy to study genome-wide protein-DNA interactions, while creating challenges for analysis algorithms. .
Should use Python 2.7.9 (see python section on setting up environment) on CentOS6 nodes.
MODELLER is used for homology or comparative modeling of protein three-dimensional structures.
Please read the license at https://salilab.org/modeller/registration.html
How to use modeller: read /share/apps/modeller/9.13/INFO.TXT or visit web site.
Miriad, a package of highly-specialized radio astronomy software.
# Define your Miriad environment by invoking the initialization scripts % . MIRRC.sh # in sh-like shells, or % source MIRRC
Compiled with /share/apps/python/2.6.1/bin/python …
Installed /home/apps/python/2.6.1/lib/python2.6/site-packages/astropy-0.3.1-py2.6-linux-x86_64.egg Processing dependencies for astropy==0.3.1 Searching for numpy==1.6.2 Best match: numpy 1.6.2 Processing numpy-1.6.2-py2.6-linux-x86_64.egg numpy 1.6.2 is already the active version in easy-install.pth Installing f2py script to /share/apps/python/2.6.1/bin Using /home/apps/python/2.6.1/lib/python2.6/site-packages/numpy-1.6.2-py2.6-linux-x86_64.egg Finished processing dependencies for astropy==0.3.1
For the latest version of emcee+mpi4py (03/15/2019) see the section of python 3.5.2 https://dokuwiki.wesleyan.edu/doku.php?id=cluster:73#python
Which is also used by the biology group for https://dokuwiki.wesleyan.edu/doku.php?id=cluster:73#sequencing_tools
Compiled with /share/apps/python/2.6.1/bin/python …
Installed /home/apps/python/2.6.1/lib/python2.6/site-packages/emcee-2.1.0-py2.6.egg Processing dependencies for emcee==2.1.0 Searching for numpy==1.6.2 Best match: numpy 1.6.2 Processing numpy-1.6.2-py2.6-linux-x86_64.egg numpy 1.6.2 is already the active version in easy-install.pth Installing f2py script to /share/apps/python/2.6.1/bin Using /home/apps/python/2.6.1/lib/python2.6/site-packages/numpy-1.6.2-py2.6-linux-x86_64.egg Finished processing dependencies for emcee==2.1.0 Writing /share/apps/python/2.6.1/lib/python2.6/site-packages/mpi4py-1.3.1-py2.6.egg-info # it found /home/apps/openmpi/1.2+intel-10/bin/mpicc so be sure to use mpirun from there too export PATH=/home/apps/openmpi/1.2+intel-10/bin:$PATH
Also added emcee to python 2.7.10, see the section on pyTransit
Installed /home/apps/python/2.6.1/lib/python2.6/site-packages/argparse-1.4.0-py2.6.egg Installed /home/apps/python/2.6.1/lib/python2.6/site-packages/pandas2-0.0.0-py2.6.egg Installed /home/apps/python/2.6.1/lib/python2.6/site-packages/subprocess32-3.5.3-py2.6-linux-x86_64.egg
(Rosetta 2.2, 3.0 and 3.5 also are installed)
Compiled with /share/apps/python/2.6.1/bin/python …
Please read the license at /share/apps/pyrosetta/2014wk05/License.2014wk05
Note: although it probably does not matter, the python compile was performed under CentOS6 because latest phenix version requires that. So target queues mw256
and mw256fd
.
Gromacs-2020.3 for GPU (RTX2080S)
exx96
queueGromacs-2018 for GPU (RTX2080S)
exx96
queueGromacs-2018 for GPU (K20/GTX1080
Gromacs 5.1.4: there is only one version
Gromacs 5.1.2: there are four versions
mdrun
replaced by gmx
For the latest version there are 6 compilations. Gromacs developers are pretty verbal in terms of “compile on a host where you are goig to run it”. For v5.0.1, the nomeclature is like this:
The file /share/apps/gromacs/build-5.0.1.sh will show you notes on compiling. Update: The GPU versions failed to compile with icc/icpc but did compile with gcc. will investigate later on this strange behavior. — Meij, Henk 2014/10/01 15:33
# for all versions . /share/apps/intel/composerxe/bin/iccvars.sh intel64 . /share/apps/gromacs/5.0.1 [-icc or -mpi] [-hp12 or -mw256 or -mwgpu] /bin/GMXRC.sh # for all "icc versions" you are done # for all "mpi versions" add this export PATH=/share/apps/openmpi/1.4.4+intel-12/bin:$PATH export LD_LIBRARY_PATH=/share/apps/openmpi/1.4.4+intel-12/lib:$LD_LIBRARY_PATH # for all "gpu versions" add this export PATH=\ /cm/shared/apps/gcc/4.7.0/bin:/cm/shared/apps/cuda50/sdk/5.0.35/bin/linux/release:\ /cm/shared/apps/lammps/cuda/2013-01-27/:/cm/shared/apps/amber/amber12/bin:\ /cm/shared/apps/namd/ibverbs-smp-cuda/2013-06-02/:/usr/lib64/qt-3.3/bin:\ /usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/sbin:/sbin:/usr/sbin:\ /cm/shared/apps/cuda50/toolkit/5.0.35/bin:/cm/shared/apps/cuda50/sdk/5.0.35/bin/linux/release:\ /cm/shared/apps/cuda50/libs/current/bin:/cm/shared/apps/cuda50/toolkit/5.0.35/open64/bin:\ /cm/shared/apps/mvapich2/gcc/64/1.6/bin:/cm/shared/apps/mvapich2/gcc/64/1.6/sbin export LD_LIBRARY_PATH=\ /cm/shared/apps/gcc/4.7.0/lib:/cm/shared/apps/gcc/4.7.0/lib64:\ /cm/shared/apps/cuda50/toolkit/5.0.35/lib64:/cm/shared/apps/amber/amber12/lib:\ /cm/shared/apps/amber/amber12/lib64:\ /cm/shared/apps/namd/ibverbs-smp-cuda/2013-06-02/:/cm/shared/apps/cuda50/toolkit/5.0.35/lib64:\ /cm/shared/apps/cuda50/libs/current/lib64:/cm/shared/apps/cuda50/toolkit/5.0.35/open64/lib:\ /cm/shared/apps/cuda50/toolkit/5.0.35/extras/CUPTI/lib:/cm/shared/apps/mvapich2/gcc/64/1.6/lib
# source for Intel compiler setup . /share/apps/intel/composerxe/bin/iccvars.sh intel64 # and source the GMXRC for your shell . /share/apps/gromacs/4.6-icc[or -mpi]/bin/GMXRC.[bash|zsh|csh]
export PATH=/share/apps/openmpi/1.4.4+intel-12/bin:$PATH export LD_LIBRARY_PATH=/share/apps/openmpi/1.4.4+intel-12/lib:$LD_LIBRARY_PATH
Found Intel fortran compiler, so may have to source (albeit it should be platform independent)
. /share/apps/intel/composerxe/bin/iccvars.sh intel64 . /share/apps/intel/composerxe/bin/ifortvars.sh intel64
SERVER export PATH=/home/apps/python/2.6.1/bin/:$PATH Installed /home/apps/python/2.6.1/lib/python2.6/site-packages/eon-0.0.0-py2.6.egg CLIENT eonclient -h Usage: eonclient [options] inputConfile [outputConfile] Job Type: -m Minimization of inputConfile saves to outputConfile -s Single point energy of inputConfile -o Optimization method [default: qm] Required Options: -p The potential (e.g. qsc, lj, eam_al)
SAS (v9.2 64 bits) is now available on the compute clusters. This software is an enormous statistical package and lots more, see http://www.sas.com It should be invoked in batch mode on the compute nodes just like all other software (ie command like “sas filename.sas” in job submission scripts). Some pointers, code, manual and an online tutor can be found at
The QAC has well trained tutors in SAS, for more info http://qac.wesleyan.edu
Note: Lapack and Blas packages are needed and were installed on host greentail only. Hence the program will only work on this host. If it needs to be available on compute nodes, please let me know.
yum install unixODBC
This package works together with mysql-connector-odbc-5.1.8.-1.rhel5.x86_64.rpm (from http://dev.mysql.com/downloads/connector/odbc/ installed in OS) and pyodbc (from http://code.google.com/p/pyodbc/downloads/list installed into python 2.7.2).
export PATH=/share/apps/go/bin:$PATH
Notes: “coulomb” did not compile with OpenMPI, MVApich1 or 2, but finally compiled against MVApich 0.99 (upgrade to 1.2)… the rest was compiled with gcc an 6g (from go language). In order to run the MPI binary, do not use a our lsf/lava wrappers but build up the command line with -np and -machinefile parameters.
export GOROOT=/share/apps/go export PATH=/share/apps/go/bin:/share/apps/mvapich/1.2+gnu-4.1.2+gen2/bin:$PATH export LD_LIBRARY_PATH=/share/apps/mvapich/1.2+gnu-4.1.2+gen2/lib:$LD_LIBRARY_PATH
export PATH=/share/apps/fftw/3.3.6/bin:$PATH export LD_LIBRARY_PATH=/share/apps/fftw/3.3.6/lib:$LD_LIBRARY_PATH
Note: Relies on v2 of FFTW (a C subroutine library for computing the discrete Fourier transform), view http://www.fftw.org/
Compiled as follows, you may have to set up your environment similarly:
export PATH=/share/apps/intel/cce/10.0.025/bin:\ /share/apps/openmpi/1.2+intel-10/bin:\ $PATH export LD_LIBRARY_PATH=/share/apps/intel/cce/10.0.025/lib:\ /share/apps/openmpi/1.2+intel-10/lib:\ /share/apps/intel/cmkl/10.0.011/lib/em64t:\ $LD_LIBRARY_PATH ./configure --prefix=/share/apps/fftw/2.1.5_mpi \ --enable-mpi CC=icc CXX=icpc F77=ifort FC=ifort
You may to have set the following:
export MKL_HOME=/share/apps/intel/cmkl/9.1.021 export AMBERHOME=/share/apps/amber/9serial+ifort+plumed export LD_LIBRARY_PATH=/share/apps/intel/cmkl/9.1.021/lib/64:$LD_LIBRARY_PATH
CPU only OR CPU+GPU for exx96
queue - CentOS7
* git download of latest did not work (lots of fortran errors?)
* latest tarball is still 3Mar2020 (?)
* added user-eaxc (but had to remove package python)
* please read /share/apps/CENTOS7/lammps/3Mar2020.install
<code>
# CPU
/share/apps/CENTOS7/lammps/3Mar2020/lmp_serial+user-omp+user-reaxc
/share/apps/CENTOS7/lammps/3Mar2020/lmp_mpi+user-omp+user-reaxc
# CPU+GPU
/share/apps/CENTOS7/lammps/3Mar2020/lmp_mpi-single-single_kokkos_cuda_mpi+user-omp+user-reaxc
# env
export PATH=/share/apps/CENTOS7/openmpi/4.0.4/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS7/openmpi/4.0.4/lib:$LD_LIBRARY_PATH
export PATH=/share/apps/CENTOS7/python/3.8.3/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS7/python/3.8.3/lib:$LD_LIBRARY_PATH
export CUDA_HOME=/usr/local/cuda
export PATH=/usr/local/cuda/bin:$PATH
export LD_LIBRARY_PATH=/usr/local/cuda/lib64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/usr/local/cuda/lib:$LD_LIBRARY_PATH
<code>
CPU ONLY v2 CentOS7
* add user-opm on next compile … done … binaries with string +user-omp
* /share/apps/CENTOS7/lammps/3Mar2020
* lmp_serial, lmp_mpi
* latest openmpi version as of today v4.0.4
* consult this file for packages installed and compilations
* /share/apps/CENTOS7/lammps/03Mar2020.install
* should work only on exx96 and mwgpu queues
<code>
export PATH=/share/apps/CENTOS7/openmpi/4.0.4/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS7/openmpi/4.0.4/lib:$LD_LIBRARY_PATH
</code>
CPU ONLY
* /share/apps/CENTOS6/lammps/3Mar2020
* lmp_mpi, lmp_serial
* consult this file for packages installed and compilations
* /share/apps/CENTOS6/lammps/03Mar2020.install
* should work on all queues
* sample script in ~hmeij/k20redo/run.cpu.lammps
CPU or GPU
* added lmp_mpi-single-single+user-omp
* /share/apps/CENTOS7/lammps/3Mar2020
* lmp_mpi-[double-double|single-double|single-single]
* consult this file for packages installed and compilations
* /share/apps/CENTOS7/lammps/03Mar2020.install
* CUDA_ARCH = sm_75 (probably only works on queue exx96)
* sample script in ~hmeij/k20redo/run.rtx.lammps
<code>
# simple colloid example
CPU run -n1
Performance: 493311 tau/day, 1141 timesteps/s
GPU run gpu4=1 double-double: 1.1x
Performance: 571354 tau/day, 1322 timesteps/s
GPU run gpu4=1 single-double: 1.2x
Performance: 608498 tau/day, 1408 timesteps/s
GPU run gpu4=1 single-single: 1.3x
Performance: 623405 tau/day, 1443 timesteps/s
</code>
* /share/apps/CENTOS6/lammps/22Aug18
* consult lammps-11Aug17 page
* /share/apps/CENTOS6/lammps/31MAR17
* lmp_serial_icc, lmp_mpi (with Kiss FFT)
* lmp_gpu_single, lmp_gpu_double and lmp_gpu_mixed with the accelerator library (arch=35) consult http://lammps.sandia.gov/doc/Section_accelerate.html
* Please read the lammps-install.txt file, it did not all go according to docs.
* Sample job: /home/hmeij/lammps/colloid-gpu/run.gpu2
* lmp_gnu, lmp_gpu done the “malaysian” way, consutl the lammps-install-usm.txt file
* this serial and gpu version will have more packages
* /share/apps/CENTOS6/blcr_soft/lammps/16Feb16
* can be checkpointed
* /share/apps/CENTOS6/lammps/10AUG15
* lmp_serial_icc, lmp_mpi, lpm_mpi-with-fft
* lmp_cuda_single, lmp_cuda_double with the USER-CUDA accelerator library (arch=35) consult http://lammps.sandia.gov/doc/accelerate_cuda.html
* lmp_mpi.[1,2,3,4] correspond to the precision levels below
<code>
precision=N to set the precision level
N = 1 for single precision (default)
N = 2 for double precision
N = 3 for positions in double precision
N = 4 for positions and velocities in double precision
</code>
To use any of these you will need to setup the environment, like detailed below (PATH, LD_LIBRARY_PATH). Here is the environment showing you the version of the software used in compilation of lmp_cuda_double
. The other versions used the same compiler (ICC) and MPI version (OpenMPI 1.8.4).
Note: According to the docs with USER-CUDA you must have 1 cpu MPI process for 1 GPU, so 1:1, 2:2 …
<code>
### USER-CUDA sample script /home/hmeij/sharptail/run_user-cuda.gpu
export PATH=/home/apps/bin:\
/bin:\
/usr/bin:\
/usr/local/sbin:\
/usr/sbin:\
/sbin:\
/usr/sbin:\
/usr/lib64/qt-3.3/bin:\
/cm/local/apps/cuda50/libs/304.54/bin:\
/cm/shared/apps/cuda50/toolkit/5.0.35/bin:\
/cm/shared/apps/cuda50/sdk/5.0.35/bin/linux/release:\
/cm/shared/apps/cuda50/libs/current/bin:\
/cm/shared/apps/cuda50/toolkit/5.0.35/open64/bin:\
/cm/shared/apps/mvapich2/gcc/64/1.6/bin:\
/cm/shared/apps/mvapich2/gcc/64/1.6/sbin:\
/cm/shared/apps/lammps/cuda/2013-01-27/:\
/share/apps/CENTOS6/openmpi/1.8.4/bin:\
/share/apps/CENTOS6/python/2.7.9/bin:\
/share/apps/CENTOS6/lammps/10Aug15:\
/home/hmeij/bin:\
$PATH
export LD_LIBRARY_PATH=/cm/local/apps/cuda50/libs/304.54/lib64:\
/cm/shared/apps/cuda50/toolkit/5.0.35/lib64:\
/cm/shared/apps/cuda50/toolkit/5.0.35/lib:\
/cm/shared/apps/cuda50/libs/current/lib64:\
/cm/shared/apps/cuda50/toolkit/5.0.35/open64/lib:\
/cm/shared/apps/cuda50/toolkit/5.0.35/extras/CUPTI/lib:\
/share/apps/CENTOS6/openmpi/1.8.4/lib/:\
/share/apps/CENTOS6/python/2.7.9/lib:\
/cm/local/apps/cuda50/libs/304.54/lib64:\
/cm/local/apps/cuda50/libs/304.54/lib/:\
$LD_LIBRARY_PATH
</code>
go to How to submit GPU jobs with Lammps
* program: (compiled with mpicxx, different than presious versions
* install dir: /home/apps/CENTOS6/lammps/9Dec14 … consult the README file to set up environment
Note: all versions have package yes-colloid installed.
* lmp_serial_icc, lmp_mpi, lmp_mpi-with-fft (compiled with icc v12 and mpicxx v1.4.4)
<code>
. /share/apps/intel/composerxe/bin/iccvars.sh intel64
. /share/apps/intel/composerxe/bin/ifortvars.sh intel64
export MKL_HOME=/share/apps/intel/composerxe/mkl
export LD_LIBRARY_PATH=/share/apps/openmpi/1.4.4+intel-12/lib:$LD_LIBRARY_PATH
export PATH=/share/apps/openmpi/1.4.4+intel-12/bin:$PATH
</code>
* lmp_serial, lmp_openmpi (compiled with gcc 4.8.4 and mpicxx 1.8.4)
<code>
export PATH=/share/apps/CENTOS6/gcc/4.8.4/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS6/gcc/4.8.4/lib64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS6/openmpi/1.8.4/lib:$LD_LIBRARY_PATH
export PATH=/share/apps/CENTOS6/openmpi/1.4.4/bin:$PATH
</code>
* program: lmp_serialwes, lmp_linuxwes, lmp_tbirdwes (linux and tbird compiled with openmpi 1.4.4)
* install dir: /home/apps/lammps/01Feb14 … consult the README file to set up environment
* program: lmp_serialwes, lmp_linuxwes, lmp_tbirdwes (linux and tbird compiled with openmpi 1.4.4)
* install dir: /home/apps/lammps/06Feb12 … consult the README file
* program: lmp_something_wes
* install dir: /home/apps/lammps/22Jun11
* docs: online at web site
* www: http://lammps.sandia.gov/
Please consult the README file to set up your environment properly. The '22Jun11' LAMMPS version was compiled with Intel compilers v12 and the OpenMPI mpicc compiler of v1.4.3
* program: lmp_something_wes
* install dir: /home/apps/lammps/30Mar10
* docs: online at web site
* www: http://lammps.sandia.gov/
Note: Relies on v2 of FFTW (a C subroutine library for computing the discrete Fourier transform), view http://www.fftw.org/
Compiled with a variety of compilers and MPI flavors. Your mileage may vary as serious warnings were generated at compile time. However, lmp_serial_wes and lmp_tbird_wes compiled without any errors.
You may have redefine your PATH and LD_LIBRARY_PATH, please consult
/share/apps/lammps/30Mar10/README
* program: pizza.py
* install dir: /home/apps/lammps/pizza-9Oct15
* docs: inside install dir
* www: http://www.sandia.gov/~sjplimp/pizza.html
* program: pizza.py
* install dir: /home/apps/lammps/pizza-24Nov10
* docs: inside install dir
* www: http://www.sandia.gov/~sjplimp/pizza.html
Pizza.py is a loosely integrated collection of tools, many of which provide pre- and post-processing capability for the LAMMPS molecular dynamics, ChemCell cell modeling, and SPPARKS kinetic Monte Carlo packages. (yea, “loosely” is right). In order for this to work a new python flavor was installed. Please read the section about python/2.6.1.tcltk
in the python section here
====== Libraries ======
* fortran functions of all kind
* install dir: /home/apps/libraries/libs (links to all)
* docs: on the web
Please note the appropriate citation and reference guides for each library (found on web site).
* fft, fast fourier transforms
* libfftpack.a
* http://www.scd.ucar.edu/css/software/fftpack5
* lapack 3.2.1
* …/lapack/3.2.1/ [blas_intel.a, lapack_intel.a, tmglib_intel.a]
* http://www.netlib.org/lapack/
* minpack (version less)
* …/minpack/libminpack_intel.a
* http://www.netlib.org/minpack/index.html
* quadpack (version less)
* …/quadpack/libquadpack_intel.a
* http://www.netlib.org/quadpack/index.html
* ranlib.f 1.1
* …/ranlib.f/librandpack_intel.a
* http://www.netlib.org/random/
Note: compiled with ifort
====== GSL ======
* program: GNU Scientific Library (GSL) is a numerical library for C and C++ programmers.
* install dir: /home/apps/gsl/1.9
* docs: in man/ directory of install dir
* www: http://www.gnu.org/software/gsl/
Note: compiled with gcc
====== Newbend ======
* program: see the demo_ouput.txt files
* install dir: /home/apps/newbend
* docs: none
* www: none
Note: Contact David Beveridge for more information (dbeveridge@wes)
Please note, there is an 'Aborted' event in one of the demos. glibc
throws an error documented in the demo_output.txt file. Seems to still generate output though.
====== Curves+ ======
* program: cur+, canal, cdif, sumr
* install dir: /home/apps/amber/Curves
* docs: on web site
* www: http://gbio-pbil.ibcp.fr/Curves_plus/Curves+.html
Note: compiled with ifort
====== Naccess ======
* program: naccess
* install dir: /home/apps/naccess/2.1.1
* docs: on web site
* www: http://www.bioinf.manchester.ac.uk/naccess/
Note: compiled with ifort
====== Phenix ======
Note: For internal, non-commercial, research and development purposes only. Consult the LICENSE file and Citing information. Users need to set their environment, examples shown.
Version below only works on queues mw256
and mw256fd
* program: phenix linux 2.6, x86_64, FC12
* install dir: /home/apps/phenix/phenix-1.8.4
* docs: in documentation/ directory of install dir
* www: http://www.phenix-online.org
<code>
# csh users:
source /share/apps/phenix/1.8.4/phenix-1.8.4-1496/phenix_env
# bash users:
source /share/apps/phenix/1.8.4/phenix-1.8.4-1496/phenix_env.sh
</code>
Version below only works on queue hp12
* program: phenix, linux kernel 2.6, x86_64
* install dir: /home/apps/phenix/phenix-1.5-2
* docs: in documentation/ directory of install dir
* www: http://www.phenix-online.org
<code>
# bash users:
source /share/apps/phenix/phenix-1.5-2/phenix_env.sh
</code>
====== Expokit ======
* program: sample_? located in fortran subdirectory
* install dir: /home/apps/expokit
* docs: on the web
* www: http://www.maths.uq.edu.au/expokit/download.html
Note: our hardware/platform not supported, compiled with ifort (minor warnings)
====== WHAM ======
* program: wham (Weighted Histogram Analysis Method)
* install dir: /home/apps/wham/2.0.2
* docs: /home/apps/wham/2.0.2/docs
* www: http://membrane.urmc.rochester.edu/Software/WHAM/WHAM.html
Note: wham
compiled with warnings using icc. wham-2d
failed to compile.
====== Emacs ======
* on head node only in /usr/bin
* version 21.4.1
====== Autodock Vina ======
* we also have the autoduck4 program - check below (search for autodock4)
* update with 1.1.2 in /share/apps/autodock
* moved the beta version out of the way and linked to 1.1.2 version
* program: vina v 1.0 beta 03 (for molecular docking and virtual screening)
* install dir: /home/apps/bin
* docs:
* www: http://vina.scripps.edu
<code>
export PATH=/share/apps/autodock:$PATH
# or
export PATH=/share/apps/autodock/autodock_vina_1_1_2_linux_x86/bin:$PATH
</code>
Also linked in via /home/apps/bin which is in default PATH.
====== NetBeans ======
* program: several, v 6.0.1
* install dir: /usr/local/netbeans/6.0.1
* install dir: /usr/local/glassfish/v2ur1 http (28080), https (28181), admin (24848)
* install dir: /usr/local/apache-tomcat/6.0.14
* docs:
* www: http://netbeans.org
====== BaseMap ======
* program: Geometry Entry - Open Source (GEOS)
* install dir: /usr/local/lib v 2.2.3
* docs:
* www: http://geos.refractions.net
* program: Basemap (plot on map projections (with coastlines and political boundaries) using matplotlib.
* egg info: /home/apps/python/2.6.1/lib/python2.6/site-packages/basemap-0.99.3-py2.6.egg-info
* docs:
* www: http://matplotlib.sf.net/basemap/doc/html
====== PyPat ======
* program: python egg, version 1.0)
* egg info: /home/apps/python/2.6.1/lib/python2.6/site-packages/PyPat-1.0-py2.6.egg-info
* docs: /home/apps/docs/pypat-1.0
* www: http://sitemaker.umich.edu/carlsonlab/home.html
The dependencies for PyPat … drummroll … incredible!
In order to run some PyPat programs or invoke some of the underlying programs you may have to set some of the published environment variables listed below.
Python
* Installed 2.6.1 (see notes below)
* Must be compiled with zlib module (unsure)
* Must have Python-PMW (PyMol requirement, unsure)
<code>
export PYTHONHOME=/home/apps/python/2.6.1
</code>
ImageMagick
* Latest default version, see below.
NumPy & Scipy
* program: (python egg, version 1.2.1)
* egg info: /home/apps/python/2.6.1/lib/python2.6/site-packages/numpy-1.2.1-py2.6.egg-info
* docs: guide posted on web site
* www: http://numpy.scipy.org
NumPy was configured against the CMKL BLAS and LAPACK by uncommenting the lines for [cmkl] in site.cfg
<code>
export LD_LIBRARY_PATH=/home/apps/intel/cmkl/10.0.011/lib/em64t:$LD_LIBRARY_PATH
export PYTHONHOME=/home/apps/python/2.6.1
</code>
It appears you also need to set your PATH to find the appropriate binary:
<code>
export PATH=/home/apps/python/2.6.1/bin:$PATH
</code>
Also upgrade and installed installed
Installed /home/apps/python/2.6.1/lib/python2.6/site-packages/numpy-1.6.2-py2.6-linux-x86_64.egg
Installed /home/apps/python/2.6.1/lib/python2.6/site-packages/scipy-0.11.0-py2.6-linux-x86_64.egg
NumPy require the installation of Nose.
Nose
* program: (python egg, version 0.10.4)
* egg info: /home/apps/python/2.6.1/lib/python2.6/site-packages/nose-0.10.4-py2.6.egg-info
* docs: guide posted on web site
* www: http://somethingaboutorange.com/mrl/projects/nose
MatPlotLib
* program: (python egg, version 0.98.5.2)
* egg info: /home/apps/python/2.6.1/lib/python2.6/site-packages/matplotlib-0.98.5.2.egg-info
* docs:
* www: http://sourceforge.net/projects/matplotlib
Note: needed to add the location of the numpy python egg to the basedir
array so that setup.py could find the egg.
<code>
export LD_LIBRARY_PATH=/home/apps/intel/cmkl/10.0.011/lib/em64t:$LD_LIBRARY_PATH
export PYTHONHOME=/home/apps/python-2.6.1
</code>
PyMOL
* program: (python egg, versionless)
* egg info: /home/apps/python/2.6.1/lib/python2.6/site-packages/pymol-1.1.0-py2.6.egg-info
* docs:
* www: http://sourceforge.net/projects/pymol
<code>
export LD_LIBRARY_PATH=/home/apps/intel/cmkl/10.0.011/lib/em64t:$LD_LIBRARY_PATH
export PYTHONHOME=/home/apps/python-2.6.1
export PYMOL_PATH=/home/apps/python-2.6.1/lib/python-2.6.1/site-packages/pymol
</code>
PyMOL required the presence of libglut
. Installed rpm -ivh freeglut-devel-2.2.0-14.x86_64.rpm
package.
PyMOL libraries have also been installed in the following location:
<code>
export LD_LIBRARY_PATH=/home/apps/pymol/1.1:$LD_LIBRARY_PATH
</code>
The following was not required by PyPat, but was requested for installation from http://sitemaker.umich.edu/carlsonlab/resources.html
Automated Flooding and Clustering source code
* program: (python egg build from source code)
* egg: /home/apps/python/2.6.1/lib/python2.6/site-packages/AutoClustering-1.0-py2.6.egg-info
* www: carlson web site
Global wRMSD Fit source code
* program: (python source code)
* file: /home/apps/python/scripts/global_wrmsd_v8.3.py
* www: carlson web site
* required: /home/apps/python/2.6.1/lib/python2.6/site-packages/biopython-1.54b-py2.6.egg-info
* required: Numpy (set PATH, PYTHONPATH and LD_LIBRARY_PATH)
Local wRMSD Fit source code
* program: (python source code)
* file: /home/apps/python/scripts/local_wrmsd_v07.py
* www: carlson web site
* required: same as Global
wRMSD input preparation
* program: (python source code)
* file: /home/apps/python/scripts/prep_for wrmsd.py
* www: calson web site
PyMOL Rendering plug-in
* program: (python source code)
* file: /home/apps/python/scripts/rendering.[py|pyc]
* www: calson web site
====== Mesa ======
* program: open source implementation of OpenGL specification, a system for rendering #D graphics; v 6.5.1.-7.7
* install dir: (rpm based, rpm -ql package_name
)
* mesa-GL
* mesa-libGL
* mesa-libGl-devel
* mesa-libGLU
* mesa-libGLU-devel
* www: http://www.mesa3d.org
======= MGLTools =======
centos6
* program: MGLTools v 1.5.7 (pmv
,adt
,vision
,pythonsh
)
* install dir: /home/apps/CENTOS6/mgltools/1.5.7
* docs: http://mgltools.scripps.edu/documentation
* www: http://mgltools.scripps.edu/
below is rhel5
* program: MGLTools v 1.5.2 (pmv
,adt
,vision
,pythonsh
)
* install dir: /home/apps/mgltools/1.5.2
* docs: http://mgltools.scripps.edu/documentation
* www: http://mgltools.scripps.edu/
This package works with Autodock. This is a 64 bit installation against glibc 2.5+. You will need to adjust your PYTHONHOME and PYTHONPATH variables.
<code>
.cshrc:
set path = (/home/apps/mgltools/1.5.2/bin $path)
.bashrc
export PATH=/home/apps/mgltools/1.5.2/bin:$PATH
</code>
====== VMD ======
Please try to run these on host
* 1.8.6 on greentail
(centos 5.x) for interactive use
* 1.9.2 on cotontail2
(centos6.x) for interactive use
* set your PATH and LD_LIBRARY_PATH accordingly
* program: Visual Molecular Dynamics v1.8.6 or v1.9.2
* install dir: /home/apps/CENTOS/vmd/[1.8.6|1.9.2]
* plugins dir: /home/apps/CENTOS/vmd/[1.8.6|1.9.2]/plugins
* docs: http://www.ks.uiuc.edu/Research/vmd/current/docs.html
* www: http://www.ks.uiuc.edu/Research/vmd/
* ImageMagick (latest default version)
* NetPBM v10.47.05-11
* install dir: (RPM based: netpbm netpbm-devel netpbm-progs)
* docs: rpm -ql netpbm
====== MPlayer ======
* program: MPlayer Media Player (mplayer, mencoder)
* executable location: /home/apps/mplayer/2009-03-24 (SVN based)
* docs: http://linuxhelp.150m.com/installs/mplayer.htm
* www: http://www.mplayerhq.hu
Linked in via /home/apps/bin
====== PCASuite ======
* program: PCAsuite - Molecular Modeling and Bioinformatics Group
* executable location: /home/apps/bin/[pcazip, pcaunzip, pczdump]
* docs: http://mmb.pcb.ub.es/software/pcasuite.html
* www: http://mmb.pcb.ub.es
Note: Compiled against v10 intel compilers, 64 bit. Program clearly configured for 32 bit operation.
====== Perl ======
* /usr/bin/perl, version 5.8.8
* Additional modules installed:
* Bundle::CPAN
* IO::Compress::Bzip2
* Archive::Zip
* PAR
* PAR::Dist
* PAR::Packer
* PDL (Scientific computing using Perl Dta Language)
====== Chem Tools ======
* programs: gcmc.exe, mmc.exe , micm.exe
* install dir: /home/apps/bin
* no documentation, contact the Beveridge research group
Note: compiled with ifort -f77rtl -o name.exe name.f
Warning: when compiling micm, ifort warns of 2-digit year.
====== Mead ======
* programs: consult the bin/ directory
* install dir: /home/apps/mead/2.2.8a
* web: http://www.stjuderesearch.org/apps/mead/
Note: configured with option –with-python which installed into /usr/lib/python2.4 (also copied to /home/apps/python/2.6.1/site_packages
====== Mopac ======
* program: mopac.exe (run via command ./runmopac “jobname”, expects a “jobname.dat” file)
* install dir: /home/apps/mopac/7
* example, docs: inside install_dir
* www: http://www.webmo.net/support/binaries_linux.html#mopac7
======= NAMD =======
GPU version
Version 2.7b1 was compiled from source against OpenMPI (1.2+intel-10). You may have to add the OpenMPI lib/ directory to your LD_LIBARY_PATH.
* program: namd2
(as well as some others)
* install dir: /home/apps/namd/NAMD_2.7b1_Source/Linux-86_64-icc/
* docs: on web site
* www: http://www.ks.uiuc.edu/Research/namd/
Following two install are binary distros:
* program: namd2
(as well as some others)
* install dir: /home/apps/namd/NAMD_2.7b1_Linux-x86_64
* docs: on web site
* www: http://www.ks.uiuc.edu/Research/namd/
* program: namd2
(as well as some others)
* install dir: /home/apps/namd/NAMD_2.7b1_Linux-x86-TCP
* docs: on web site
* www: http://www.ks.uiuc.edu/Research/namd/
Note: version 2.6 is swallowtail's version compiled against Topspin MPI.
* program: namd2
(as well as some others)
* install dir: /home/apps/namd/NAMD_2.6_Source/Linux-amd64-MPI/
* docs: on web site
* www: http://www.ks.uiuc.edu/Research/namd/
<code>
eport LD_LIBRARY_PATH=/usr/local/topspin/mpi/mpich/lib64
</code>
There is a sample page here: LINK
======= NAB =======
Note: this is the compiled copy of swallowtail and seems to find the libraries properly. NAB is now part of AmberTools so the newest nab
program can be found in the /home/apps/amber/10+openmpi-1.2+intel-10/bin
location.
* program: several programs in bin/ directories; main compiler nab
* install dir: /home/apps/nab/5.1.2
* docs:doc and examples directories in install dir
* www: http://www.scripps.edu/mb/case/
Users should set the NABHOME environment variable. Programs were compiled with icc
with the -mpi
flag.
If using csh/tcsh add to ~/.cshrc
* source /home/apps/nab/5.1.2/env.csh
or if using sh/bash add to ~/.bashrc
* . /home/apps/nab/5.1.2/env.sh
====== libsndfile ======
* program: C library for reading and writing files containing sampled sound.
* install dir: /home/apps/libsndfile/1.0.19
* docs: see below
* www: http://www.mega-nerd.com/libsndfile
====== Lame ======
* program: lame (high quality MPEG audio layer III (MP3) encoder)
* install dir: /home/apps/lame/398.2
* docs: see below
* www: http://lame.sourceforge.net
====== twoLame ======
* program: twolame (optimized MPEG audio layer II (MP2) encoder)
* install dir: /home/apps/twolame/0.3.10
* docs: see below
* www: http://www.twolame.org
====== ImageMagick ======
* program: ImageMagick (montage, animate, and more)
* install dir: /home/apps/imagemagick/[6.4.8-5 and 6.5.0.2]/bin
* docs: inside install_dir/share
* www: http://www.imagemagick.org/
In order to make this the default in your PATH, for example …
export PATH=/home/apps/imagemagick/6.4.8-5/bin:$PATH
in your shell or add it to ~/.bashrc. The latest version is linked in via /home/apps/bin
====== gdb ======
* program: Gnu Debugger v 6.8
* install dir: /usr/local/gdb/6.8 (linked via /usr/local/bin)
* docs: see below
* www: http://www.gnu.org/software/gdb/
====== ddd ======
* program: Data Display Debugger v 3.3.12
* install dir: /usr/local/ddd/3.3.12
* docs: see below
* www: http://www.gnu.org/software/ddd/
* program: Data Display Debugger v 3.3.9
* install dir: /usr/local/ddd/3.3.9
* docs: see below
* www: http://www.gnu.org/software/ddd/
======= Delphi =======
* program: delphi v4 release 1.1 (precompiled binaries)
* install dir: /home/apps/delphi/DELPHI_2004_LINUX
* docs: examples and data dirs inside install_dir
* www: http://wiki.c2b2.columbia.edu/honiglab_public/index.php/Main_Page
Note: Please read the license agreement.
====== Grace ======
* program: Grace v 5.1.22 (with X11, EPS, MIF, JPEG, PNG support)
* install dir: /usr/local/grace/5.1.22/grace … default, linked via /usr/local/bin
* docs: user guide is located in doc/ inside install dir
* www: http://plasma-gate.weizmann.ac.il/Grace/
* program: Grace v 5.1.20 (with X11, EPS, MIF, JPEG, PNG support)
* install dir: /usr/local/grace/5.1.20/grace
* docs: user guide is located in doc/ inside install dir
* www: http://plasma-gate.weizmann.ac.il/Grace/
====== Mutt ======
* program: Mutt Mail User Agent v 1.5.18 (for those reading email locally)
* install dir: /usr/local
* docs: man mutt
* www: http://www.mutt.org
====== Gnuplot ======
* program: Gnuplot v 4.2.2
* install dir: /home/apps/gnuplot/4.2.4 (linked in via /share/apps/bin)
* docs: man gnuplot
* www: http://www.gnuplot.info
====== Qt ======
* program: Qt v 4.5.0
* install dir: /home/apps/qt/4.5.0
* docs: doc/html inside install_dir
* www: http://trolltech.com
* program: Qt v 4.3.0
* install dir: /home/apps/qt/4.3.0
* docs: doc/html inside install_dir
* www: http://trolltech.com
Make the programs available like so:
<code>
export PATH=/home/apps/qt/4.5.0/bin:$PATH
</code>
====== R & R/parallel ======
* https://edwards.sdsu.edu/research/c11-on-centos-6/
* C11++ on CentOS6, two version of gcc
* read the R-3.6.1_configure file in /share/apps/src/cottontail2
<code>
install.packages('lme4', dependencies = TRUE)
install.packages('tidyverse', dependencies = TRUE)
install.packages('mice', dependencies = TRUE)
install.packages('rpart', dependencies = TRUE)
install.packages('party', dependencies = TRUE)
install.packages('caret', dependencies = TRUE)
install.packages('nnet', dependencies = TRUE)
install.packages('e1071', dependencies = TRUE)
install.packages('xgboost', dependencies = TRUE)
install.packages('kernlab', dependencies = TRUE)
install.packages('randomForest', dependencies = TRUE)
</code>
* R 3.6.1 (running against “packages”, had to comment out libcurl version check)
* New java jdk-12.0.2 (by default in your path)
* packages lme4 and tidyverse installed (dependencies=TRUE)
* https://www.r-bloggers.com/what-are-the-best-machine-learning-packages-in-r/
* packages: mice, rpart, party, caret, randomforest, nnet, e1071, kernLab, xgboost
* note: had to make a link to omp.h from gcc 4.8.4 to OS native gcc…works?
<code>
export PATH=/share/apps/CENTOS6/R/packages/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS6/R/packages/lib:$LD_LIBRARY_PATH
export PATH=/share/apps/CENTOS6/R/3.6.1b/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS6/R/3.6.1b/lib64:$LD_LIBRARY_PATH
export PATH=/share/apps/CENTOS6/gcc/4.8.4/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS6/gcc/4.8.4/lib64:/share/apps/CENTOS6/gcc/4.8.4/lib:$LD_LIBRARY_PATH
#export PATH=/share/apps/java/jdk-12.0.2/bin:$PATH
#export LD_LIBRARY_PATH=/share/apps/java/jdk-12.0.2/lib:$LD_LIBRARY_PATH
</code>
* R 3.5.1 (new libcurl package)
* Uses same old java home 1.7.0_21 (jdk or jre?), should remember to update
* package lme4 installed
<code>
export PATH=/home/apps/CENTOS6/R/packages/bin:$PATH
export LD_LIBRARY_PATH=/home/apps/CENTOS6/R/packages/lib:$LD_LIBRARY_PATH
export PATH=/home/apps/CENTOS6/R/3.5.1/bin:$PATH
export LD_LIBRARY_PATH=/home/apps/CENTOS6/R/3.5.1/lib64:$LD_LIBRARY_PATH
export PATH=/share/apps/java/jdk1.7.0_21/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/java/jdk1.7.0_21/lib:$LD_LIBRARY_PATH
</code>
* R 3.4.3 (major pain with small packages ahead of distro versions, consult)
* Uses JAVA_HOME: /home/apps/java/java (points to jdk1.7.0_21, should update that)
<code>
export PATH=/home/apps/CENTOS6/R/3.4.3/bin:$PATH
export LD_LIBRARY_PATH=/home/apps/CENTOS6/R/3.4.3/lib64:$LD_LIBRARY_PATH
export PATH=/home/apps/CENTOS6/R/packages/bin:$PATH
export LD_LIBRARY_PATH=/home/apps/CENTOS6/R/packages/lib:$LD_LIBRARY_PATH
export MKL_HOME=/share/apps/intel/composerxe/mkl
</code>
Native CentOS R is most up to date on node swallowtail for interactive use. It also has a bunch of packages installed.
Note: All versions were compiled with Blas and Lapack libraries found in the Cluster Math Kernel Libraries.
* program: R v3.1.0 (default)
* install dir: /home/apps/R/3.1.0
* docs:
* www: http://www.r-project.org/
Set your environment as follows for 3.1.0
<code>
. /share/apps/intel/composerxe/bin/iccvars.sh intel64
. /share/apps/intel/composerxe/bin/ifortvars.sh intel64
export MKL_HOME=/share/apps/intel/composerxe/mkl
export PATH=/share/apps/R/3.1.0/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/R/3.1.0/lib64/R/lib:$LD_LIBRARY_PATH
</code>
Set your environment as follows for 2.14.1
* contains modules: Igraph and Multicore
<code>
. /share/apps/intel/composerxe/bin/iccvars.sh intel64
. /share/apps/intel/composerxe/bin/ifortvars.sh intel64
export MKL_HOME=/share/apps/intel/composerxe/mkl
export PATH=/share/apps/R/2.14.1/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/R/2.14.1/lib64/R/lib:$LD_LIBRARY_PATH
</code>
* program: R v2.8.1
* install dir: /home/apps/R/2.8.1
* docs:
* www: http://www.r-project.org/
Set your environment as follows for 2.8.1
<code>
. /share/apps/intel/cce/10.0.025/bin/iccvars.sh
. /share/apps/intel/fce/10.0.025/bin/ifortvars.sh
export PATH=/share/apps/R/2.8.1/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/intel/cmkl/10.0.011/lib/em64t:$LD_LIBRARY_PATH
</code>
* program: Rparallel v 0.61
* install dir: /home/apps/RParallel
* docs:
* www: http://www.rparallel.org/
Please consult the README file in install dir to set your environment.
====== Galaxsee ======
* program: Galaxsee
* install dir: /home/apps/Gal
* docs: http://www.shodor.org/master/galaxsee/
* docs: http://bccd.cs.uni.edu/mediawiki/index.php/GalaxSee
Small program to show the concept of parallel programmning using n-body physics problem. Compiled against old Topspin MPI.
<code>
export LD_LIBRARY_PATH=/usr/local/topspin/mpi/mpich/lib64:$LD_LIBRARY_PATH
</code>
====== Dowser ======
* program: several programs in bin/ and bin/linux/ directories
* install dir: /home/apps/dowser
* docs: DOCS/ directory in install dir
* www: http://hekto.med.unc.edu:8080/HERMANS/software/DOWSER/index.html
Note: users of dowser should add one of the following lines …
if using csh/tcsh add to ~/.cshrc
* source /home/apps/dowser/dowserinit.csh
or if using sh/bash add to ~/.bashrc
* . /home/apps/dowser/dowserinit.sh
====== Amber ======
AMBER 18
* /share/apps/CENTOS7/amber/amber18
* compiled on n33
with a /usr/local/n37-cuda-9.2
soft link
* view compile steps at /share/apps/CENTOS7/amber/amber18.install
* when submitting on exx96
we're mixing
* 10.2 cuda drivers
* 9.2 toolkits
* some speed results below K20 vs RTX2080s, Amber 16 vs 18
* sample jobs at ~hmeij/k20redo/run.amber[16|18]
<code>
# compiled on n33
[hmeij@n33 amber18]$ ls -l bin/pmemd*
-rwxr-xr-x 1 hmeij its 3549803 Mar 30 10:19 bin/pmemd
lrwxrwxrwx 1 hmeij its 15 Mar 30 11:57 bin/pmemd.cuda → pmemd.cuda_SPFP
-rwxr-xr-x 1 hmeij its 93895208 Mar 30 12:11 bin/pmemd.cuda_DPFP
-rwxr-xr-x 1 hmeij its 94734272 Mar 30 13:07 bin/pmemd.cuda_DPFP.MPI
lrwxrwxrwx 1 hmeij its 19 Mar 30 12:51 bin/pmemd.cuda.MPI → pmemd.cuda_SPFP.MPI
-rwxr-xr-x 1 hmeij its 75579744 Mar 30 11:57 bin/pmemd.cuda_SPFP
-rwxr-xr-x 1 hmeij its 76418760 Mar 30 12:51 bin/pmemd.cuda_SPFP.MPI
-rwxr-xr-x 1 hmeij its 4304392 Mar 30 11:23 bin/pmemd.MPI
# some quick results
| Average timings for all steps:
~hmeij/k20redo/run.amber18 - mwgpu - K20
| ns/day = 2.84 seconds/ns = 30385.24
~hmeij/k20redo/run.amber18 - exx96 - RTX2080S
| ns/day = 11.66 seconds/ns = 7408.08
~hmeij/k20redo/run.amber16 - exx96 - RTX2080S
| ns/day = 7.09 seconds/ns = 12185.91
</code>
AMBER 16
* on node n78 in /usr/local
* cuda 8 for GTX1080Ti GPUs
* plumed2.3
AMBER 16
* program: v 16 sander.MPI, sander.LES.MPI, pmemd, pmemd.MPI (compilation details in path)
* install dir: /home/apps/CENTOS6/amber/amber16
* includes AmberTools 17, python miniconda
* docs: doc dir inside install_dir, please read Amber17.pdf
* www: http://amber.scripps.edu
* sample script: ~hmeij/amber/cd/run.cpu
* no gpu capabilitities, requires cuda 7.5+
<code>
# next line important for Amber python modules, miniconda
source /share/apps/CENTOS6/amber/amber16/amber.sh
export AMBERHOME=/share/apps/CENTOS6/amber/amber16
export PATH=$AMBERHOME/bin:$PATH
export PATH=/share/apps/CENTOS6/python/2.7.9/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS6/python/2.7.9/lib:$LD_LIBRARY_PATH
export PATH=/share/apps/CENTOS6/openmpi/1.8.4/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS6/openmpi/1.8.4/lib/:$LD_LIBRARY_PATH
</code>
GPU version
AMBER 12
* program: v12 sander.MPI, sander.LES.MPI, pmemd, pmemd.MPI (compilation details in path)
* install dir: /home/apps/amber/12cpuonly
* includes AmberTools 1.3
* docs: doc dir inside install_dir, please read Amber12.pdf
* www: http://amber.scripps.edu
Has been compiled using Intel v12 compilers and Openmpi 1.4.4, hence you need the code below to setup your environment. This v12 version of Amber is for serial and parallel runs for CPUs only (not GPUs). The appropriate wrapper is the lava.openmpi.wrapper script. Script runiing v9 and v10 version of Amber are identical to this v12 version once paths have been adjusted.
<code>
export AMBERHOME=/share/apps/amber/12cpu-only
export PATH=$AMBERHOME/bin:$PATH
. /share/apps/intel/composerxe/bin/iccvars.sh intel64
. /share/apps/intel/composerxe/bin/ifortvars.sh intel64
export PATH=/share/apps/openmpi/1.4.4+intel-12/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/openmpi/1.4.4+intel-12/lib:$LD_LIBRARY_PATH
</code>
AMBER 9
* program: version 9 of sander.MPI, pmemd (compilation details in path)
* install dir: /home/apps/amber/9+openmpi-1.2+intel9
* docs: doc dir inside install_dir
* www: http://amber.scripps.edu
Please invoke with appropriate wrapper script.
Some related details about the Amber installation(s) and how to run Amber jobs on the cluster can be found at this Link. This is old information but may help you along.
For sander.MPI and pmemd
please add the following line to your ~/.bashrc file
<code>
export LD_LIBRARY_PATH=/home/apps/intel/cmkl/9.1.021/lib/em64t:$LD_LIBRARY_PATH
</code>
AMBER 10
* program: v 10 sander.MPI, sander.LES.MPI, pmemd, pmemd.MPI (compilation details in path)
* install dir: /home/apps/amber/10+openmpi-1.2+intel-10
* includes AmberTools 1.2
* docs: doc dir inside install_dir, please read Amber10.pdf
* www: http://amber.scripps.edu
Please invoke with appropriate wrapper script.
Some related details about the Amber installation(s) and how to run Amber jobs on the cluster can be found at this Link. This is old information but may help you along.
For sander.MPI and pmemd
please add the following line to your ~/.bashrc file (I compiled 9 and 10 against same CMKL version to avoid confusion).
<code>
export LD_LIBRARY_PATH=/home/apps/intel/cmkl/9.1.021/lib/em64t:$LD_LIBRARY_PATH
</code>
AmberTools 1.2 has been installed.
RIP Scripts has been installed, consult http://boscoh.com/rip
Location: /home/apps/amber/rip-scripts
In order to use, you will need to point to Phyton 2.6.1 which contains the Numpy egg.
====== Rosetta ======
(PyRosetta v2.011 is also installed)
Both below compiled with /share/apps/python/2.6.1/bin/python …
* program: Rosetta 3.5 (see compiler note below)
* install dir: /home/apps/rosetta/3.5
* others: database, biotools, demos, bin (add latter to $PATH)
* www: http://www.rosettacommons.org/
* docs online at https://www.rosettacommons.org/manuals/archive/rosetta3.5_user_guide/
Please read the license at /share/apps/rosetta/LICENSE-3.0
* program: Rosetta 3.0 (see compiler note below)
* install dir: /home/apps/rosetta/3.0
* others: database, biotools, demos, bin (add latter to $PATH)
* www: http://www.rosettacommons.org/
Please read the license at /share/apps/rosetta/LICENSE-3.0
Note: this is a 64-bit compilation using python 2.6.1 and therefore is an “unsupported” configuration.
* program: Rosetta++ 2.2.0 (see compiler note below)
* install dir: /home/apps/rosetta/2.2.0
* scripts, database & docs: inside install_dir
* www: http://www.rosettacommons.org/
Please read the license at /share/apps/rosetta/LICENSE-2.2.0
Note: this is a 64-bit compilation (done on swallowtail) using target gcc64
and therefore is an “unsupported” configuration.
====== Gaussian ======
EMT64 x86_64 version (for mw256[fd], mw128, tinymem)
* program: Gaussian 16 (g16
)
* install dir: /home/apps/gaussian/g16root
EMT64 x86_64 version (for hp12)
* program: Gaussian GDV H11.1
* install dir: /share/apps/gaussian/gdvh11
<code>
export gdvroot=“/share/apps/gaussian/gdvh11”
. $gdvroot/gdv/bsd/gdv.profile
</code>
EMT64 x86_64 version (for swallowtail/petaltail)
* program: Gaussian 09 Revision (g09
)
* install dir: /home/apps/gaussian/g09root
AMD64 x86_64 version (for sharptail)
* program: Gaussian 09 Revision (g09
)
* install dir: /home/apps/gaussian/g09root_amd64
AMD64 x86_64 version (for sharptail)
* program: Linda 8.2 (g09
)
* install dir: /home/apps/gaussian/g09root_amd64_linda
AMD64 & EMT64 x86_64 version (for both swallowtail/petaltail and sharptail clusters)
* program: GaussView v5
* install dir: 'gv' in all g09root directories listed above
Please note that if run from sharptail, you must explictedly enable x-forwarding when connecting to this host, like so
ssh -X sharptail
ENVIRONMENT
Users will want to add the following to their .login file:
setenv g09root “dir”
setenv GAUSS_SCRDIR “scr-dir”
source $g09root/g09/bsd/g09.login # sets up G09 run environment.
The <dir> in the first command is the location of the g09 directory.
For example, if the path to this directory is /usr/local/g09, then
set g09root to /usr/local. The <scr-dir> in the second command is
a directory to be used by default for Gaussian 09 scratch files. There
should be plenty of disk space available at this location.
Bourne-type shell users would use these commands instead of the
ones above:
g09root=“dir”
GAUSS_SCRDIR=“scr-dir”
export g09root GAUSS_SCRDIR
. $g09root/g09/bsd/g09.profile
DOCUMENTATION
* Gaussian 09 User's Reference:
* http://www.gaussian.com/g_tech/g_ur/g09help.htm
* G09 IOPs Reference:
* http://www.gaussian.com/g_tech/g_iops/iops_toc.htm
* G09 Linda:
* http://www.gaussian.com/g_prod/linda.htm
* GaussView 5 Reference:
* http://www.gaussian.com/g_tech/gv5ref/gv5ref_toc.htm
Note: in order to use this application you must be a member of group gaussian
. Please send request to the administrator.
Details about the Gaussian installation and how to run Gaussian jobs on the cluster can be found at this Link. Please read that page.
====== Openbabel ======
You will need to add the bin/ and lib/ directories to your PATH and LD_LIBRABY_PATH env parameters (example son this page)
For CentOS6.x (mw256[fd] queues), compiled with cmake/gcc
* program Openbabel (v 2.3.2)
* install dir: /share/apps/CENTOS6/openbabel/2.3.2
* docs: check web site
For RHEL5.x and CentOS5.x (hp12 queue), compiled with ICC/ifort
* program Openbabel (v 2.2.1)
* install dir: /share/apps/openbabel/2.2.1
* docs: check web site
* program Openbabel (v 2.1.1)
* install dir: /share/apps/openbabel/2.1.1
* docs: check web site
====== AutoDock ======
* program: AutoDock 4.0.1 and AutoGrid 4.0.0 (autodock4, autogrid4
)
* install dir: /home/apps/autodock
* docs: unknown, check web site
* www: http://autodock.scripps.edu/
Note. Requires Openbabel. You need to add the following lines to your ~/.bashrc file or program.
<code>
export PATH=/home/apps/autodock:/home/apps/openbabel/2.1.1/bin:$PATH
export PYTHONPATH=/home/apps/openbabel/2.1.1/site-packages:$PYTHONPATH
export PERL5LIB=/home/apps/openbabel/2.1.1/lib/perl:$PERL5LIB
export LD_LIBRARY_PATH=/home/apps/openbabel/2.1.1/lib:$LD_LIBRARY_PATH
</code>
Note. The perl plugin will not compile. Have a message to the list.
— Meij, Henk 2008/01/25 15:39
====== MPI ======
===== OpenMPI =====
* program: OpenMPI v 3.1.3
* install dir: /share/apps/CENTOS6/openmpi/3.1.3
* program: OpenMPI v 1.10.2
* install dir: /share/apps/CENTOS6/openmpi/1.10.2
* CHECKPOINTING SUPPORT (be sure in combination with BLCR, consultBLCR Checkpoint in OL3
* program: OpenMPI 1.6.5
* install dir: /share/apps/CENTOS6/openmpi-1.6.5.cr
* program: OpenMPI v 1.8.4 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /home/apps/CENTOS6/openmpi/1.8.4/bin/ (compiled with gcc 4.8.4 !!!)
* docs: inside install dir in dirs man & share
* www: http://www.open-mpi.org/
<code>
export PATH=/share/apps/CENTOS6/gcc/4.8.4/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS6/gcc/4.8.4/lib64:$LD_LIBRARY_PATH
</code>
* program: OpenMPI v 1.4.4 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /home/apps/openmpi/1.4.4+intel-12/bin/ (compiled with icc/ifort intel v12)
* docs: inside install dir in dirs man & share
* www: http://www.open-mpi.org/
* program: OpenMPI v 1.4.3 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /home/apps/openmpi/1.4.3+intel-12/bin/ (compiled with icc/ifort intel v12)
* docs: inside install dir in dirs man & share
* www: http://www.open-mpi.org/
For v1.4.3/v1.4.4 you will have to set:
<code>
. /share/apps/intel/composerxe/bin/iccvars.sh intel64
. /share/apps/intel/composerxe/bin/ifortvars.sh intel64
#also change (not sure it matters), LD_LIBRARY_PATH is modified by above scripts
export MKL_HOME=/share/apps/intel/composerxe/mkl
</code>
* program: OpenMPI v 1.3.1 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /home/apps/openmpi/1.3.1+intel-10/bin/ (compiled with icc/ifort intel v10)
* docs: inside install dir in dirs man & share
* www: http://www.open-mpi.org/
* program: OpenMPI v 1.2 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …) DEFAULT
* install dir: /home/apps/openmpi/1.2+intel-9/bin/ (compiled with icc/ifort intel v9)
* docs: inside install dir in dirs man & share
* www: http://www.open-mpi.org/
* program: OpenMPI v 1.2 (default)(programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /home/apps/openmpi/1.2+intel-10/bin/ (compiled with icc/ifort intel v10)
* docs: inside install dir in dirs man & share
* www: http://www.open-mpi.org/
* program: OpenMPI v 1.2 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /opt/openmpi/gnu/bin/ (compiled with default gcc 4.1.2)
* docs: inside install dir in dirs man & share
* www: http://www.open-mpi.org/
===== MVAMPICH =====
* program: Mvapich v 0.9.9 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /home/apps/mvampich/0.9.9 (compiled with intel v 10)
* docs: inside install dir in dirs man & doc
* www: http://mvapich.cse.ohio-state.edu/index.shtml
===== LAM =====
Warning end-of-life, please use OpenMPI
* program: LAM v 7.1.3 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /home/apps/lam/7.1.3 (includes xmpi, compiled with intel v 10)
* docs: inside install dir in dirs man & doc
* www: http://www.lam-mpi.org/
===== Other Gnu MPI Flavors =====
* program: Mpich1 v 1.2.7 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /opt/mpich1/gnu/bin/ (compiled with default gcc 4.1.2)
* program: Mpich2 v 1.0.6 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /opt/mpich1/gnu/bin/ (compiled with default gcc 4.1.2)
* program: Mvapich1 v 1.2.7 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /opt/mvapich1/gnu/bin/ (compiled with default gcc 4.1.2)
* program: Mvapich2 v 2.1.0 (programs like mpicc, mpiCC, mpif77, mpif90, mpirun …)
* install dir: /opt/mvapich1/gnu/bin/ (compiled with default gcc 4.1.2)
Those are pretty old i suggest you do not use them.
===== OFED ======
* program: OFED v 1.0.0
* install dir: /opt/ofed/gnu/bin/mpi-selector (compiled with default gcc 4.1.2)
===== TopSpin ======
* program: mpicc, mpirun etc
* install dir: /usr/local/topspin
Note: the is the mpich MPI suite of libraries that came with OCS 4.1.1 (swallowtail). In case users compiled programs against these libraries. Not supported anymore in OCS 5.1. Suggest using the latest OpenMPI flavor.
====== Java ======
* program: java, javac etc
* install dir: /home/apps/java/<version> where version 4.2.17 or 1.5.0_15 or 1.6.0_05
* docs: install install_dir
* www: http://java.sun.com/
Versions are installed with the most recent linked into users' environments via /share/apps/bin. JAVAHOME points to /home/apps/java/java
which is the latest version. To set another flavor as your default java, here is an example:
<code>
export JAVAHOME=/home/apps/j2sdk1.4.2_17/bin:$PATH
export CLASSPATH=$JAVAHOME/lib:$CLASSPATH
</code>
<code>
drwxrwxr-x 9 root root 4096 Aug 20 2007 j2sdk1.4.2_07
drwxr-xr-x 9 root root 4096 Oct 5 06:05 jdk1.5.0_14
drwxr-xr-x 9 root root 4096 Jun 14 2007 jdk1.6.0_02
drwxr-xr-x 7 root root 4096 Nov 10 2005 jre1.5.0_06
drwxr-xr-x 20 root root 4096 Feb 20 11:20 netbeans-6.0.1
</code>
* program: NetBeans IDE 6.0 (netbeans)
* install dir: /share/apps/java/
* docs:
* www: http://www.netbeans.org/
====== Python2 ======
Note 2.7 branch is end of life 01/01/2020
Note: since the latest update to CentOS 6.10 the native python in the OS is /usr/bin/python v2.6.6
* Python 2.7.15
* compile with enable-share
* numpy and scipy packages, and
* Successfully installed Send2Trash-1.5.0 backports-abc-0.5 futures-3.3.0 ipaddress-1.0.22
* ipykernel-4.10.1 jupyter-client-5.3.4 jupyterlab-0.33.12 jupyterlab-launcher-0.11.2
* notebook-5.7.8 prometheus-client-0.7.1 python-dateutil-2.8.0 singledispatch-3.4.0.3
* subprocess32-3.5.4 terminado-0.8.2 tornado-5.1.1
<code>
export PATH=/share/apps/CENTOS6/python/2.7.15/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS6/python/2.7.15/lib:$LD_LIBRARY_PATH
</code>
* 2.7.15 embedded in miniconda2 installation, see Galario software entry.
* 2.7.10 two versions, the one in blcr_soft
can be checkpointed
* /share/apps/CentOS6/python/2.7.10
* /share/apps/CENTOS6/blcr_soft/python/2.7.10
— Henk 2017/02/06 10:47
Added to /share/apps/CENTOS6/blcr/pyton/2.7.10 …
<code>
export PATH=/share/apps/CENTOS6/python/2.7.10/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/CENTOS6/python/2.7.10/lib:$LD_LIBRARY_PATH
…or…
export PYTHONHOME=/share/apps/CENTOS6/blcr_soft/python/2.7.10
export PYTHONPATH=/home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages
export PATH=$PYTHONHOME/bin:$PATH
REBOUND: https://github.com/hannorein/rebound ; http://rebound.readthedocs.io/en/latest/
REBOUNDx: https://github.com/dtamayo/reboundx
Installing collected packages: pandas
Successfully installed pandas-0.19.2
</code>
Added to /share/apps/CENTOS6/python/2.7.10
— Henk 2019/03/15 11:14
<code>
Using /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/numpy-1.10.1-py2.7-linux-x86_64.egg
Adding scipy 0.16.1 to easy-install.pth file
Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/argparse-1.4.0-py2.7.egg
Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/readline-6.2.4.1-py2.7-linux-x86_64.egg
Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/pandas2-0.0.0-py2.7.egg
Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/emcee-3.0rc2-py2.7.egg
Adding mpi4py 2.0.0 to easy-install.pth file
Using /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg
Using /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/astropy-1.1rc2-py2.7-linux-x86_64.egg
Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/scandir-1.10.0-py2.7-linux-x86_64.egg
Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/subprocess32-3.5.3-py2.7-linux-x86_64.egg
Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/pandas-0.24.2-py2.7-linux-x86_64.egg
Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/seaborn-0.9.0-py2.7.egg
Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/numpy-1.16.2-py2.7-linux-x86_64.egg
Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/os0-0.2.14-py2.7.egg
Installed /home/apps/CENTOS6/python/2.7.10/lib/python2.7/site-packages/pickle_utils-0.1-py2.7.egg
</code>
Added to /share/apps/CENTOS6/blcr_soft/python/2.7.10
— Henk 2019/03/16 08:40
<code>
Successfully installed argparse-1.4.0
Successfully installed readline-6.2.4.1
Successfully installed numpy-1.16.2
Successfully installed scipy-1.2.1
emcee in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/emcee-2.1.0-py2.7.egg (2.1.0)
mpi4py in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages (2.0.0)
pandas in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages (0.19.2)
pytz>=2011k in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/pytz-2016.3-py2.7.egg (from pandas) (2016.3)
numpy>=1.7.0 in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages (from pandas) (1.16.2)
python-dateutil in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/python_dateutil-2.5.2-py2.7.egg (from pandas) (2.5.2)
six>=1.5 in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/six-1.10.0-py2.7.egg (from python-dateutil→pandas) (1.10.0)
Installed /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/pandas2-0.0.0-py2.7.egg
matplotlib in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/matplotlib-1.5.1-py2.7-linux-x86_64.egg (1.5.1)
numpy>=1.6 in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages (from matplotlib) (1.16.2)
python-dateutil in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/python_dateutil-2.5.2-py2.7.egg (from matplotlib) (2.5.2)
pytz in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/pytz-2016.3-py2.7.egg (from matplotlib) (2016.3)
cycler in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/cycler-0.10.0-py2.7.egg (from matplotlib) (0.10.0)
pyparsing!=2.0.0,!=2.0.4,>=1.5.6 in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/pyparsing-2.1.1-py2.7.egg (from matplotlib) (2.1.1)
six>=1.5 in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/six-1.10.0-py2.7.egg (from python-dateutil→matplotlib) (1.10.0)
Installing collected packages: seaborn
Successfully installed subprocess32-3.5.3
astropy in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages/astropy-1.1.2-py2.7-linux-x86_64.egg (1.1.2)
numpy>=1.6.0 in /home/apps/CENTOS6/blcr_soft/python/2.7.10/lib/python2.7/site-packages (from astropy) (1.16.2)
Successfully installed pathlib2-2.3.3 scandir-1.10.0
Successfully installed os0-0.2.14
Successfully installed pickle-utils-0.1
</code>
* program: python v 2.7.9
* install dir: /home/apps/CentOS6/python/2.7.9
* docs: http://www.python.org/doc/
* www: http://www.python.org/
Note: v 2.7.9 also contains Numpy 1.9.2 and Cython 0.22 and MACS2 2.1.0
Note: Should not be used on queue hp12
Note: Successfully installed insane-1.0rc1 simopt-0.1
<code>
export PYTHONHOME=/home/apps/CentOS6/python/2.7.9
export PYTHONPATH=/home/apps/CentOS6/python/2.7.9/site-packages:$PYTHONPATH
export PATH=$PYTHONHOME/bin:$PATH
</code>
* program: python v 2.7.2
* install dir: /home/apps/python/2.7.2
* docs: http://www.python.org/doc/
* www: http://www.python.org/
v 2.7.2 also contains pyodbc which relies on unixODBC and a mysql connector, consult section unixODBC.
v. 2.7.2 also contains
* PythoScale: http://www.rbvi.ucsf.edu/trac/Pythoscape
<code>
export PYTHONHOME=/home/apps/python/2.7.2
export PYTHONPATH=/home/apps/python/2.7.2/site-packages
export PATH=$PYTHONHOME/bin:$PATH
</code>
* program: python v 2.6.1
* install dir: /home/apps/python/2.6.1
* docs: http://www.python.org/doc/
* www: http://www.python.org/
- setuptools egg (pknots)
- MySQl-python egg (pknots)
- Pmw egg (PyMol)
* program: python v 2.6.1 with Tcl/Tk and Togl required for PyOpenGL (see lammps section)
* install dir: /home/apps/python/2.6.1.tcltk
* docs: http://www.python.org/doc/
* www: http://www.python.org/
- Although older version of Tcl/Tk and Togl exist in redhat OS, newer versions are also installed in /usr/local
- python 2.6.1 was recompiled against the above and staged in install dir
- next setuptools was installed in site-packages
- setup.py then installed the PyOpenGL package
* program: python v 2.5.4
* install dir: /home/apps/python/2.5.4
* docs: http://www.python.org/doc/
* www: http://www.python.org/
* program: default python v 2.4.3
* install dir: /usr/bin
* docs: http://www.python.org/doc/
* www: http://www.python.org/
Note: there is another version of Python (2.5) hiding inside MGLtools at /home/apps/mgltools/1.5.2/bin/python
. Read the section on MGLtools for more information.
====== Compilers ======
===== G95 Compiler =====
* program: G95 v 0.9.1 compiler (g95) compiled with GCC v 4.1.2 (core)
* install dir: /home/apps/g95/0.9.1
* docs: G95Manual.pdf inside install_dir
* www: http://www.g95.org
===== GNU Compilers =====
For all these installations you will need to set $PATH and $LD_LIBRARY_PATH, look for samples on this page …
* program: GCC v 9.2.0
* /share/apps/CENTOS6/9.2.0
* note: libgomp disabled for nanopolish compile attempt
<code>
wget ftp://ftp.nluug.nl/mirror/languages/gcc/releases/gcc-9.2.0/gcc-9.2.0.tar.gz
tar zxvf gcc-9.2.0.tar.gz
cd gcc-9.2.0
./contrib/download_prerequisites
./configure –prefix=/share/apps/CENTOS6/gcc/9.2.0 –disable-libgomp –disable-multilib
make
make install
</code>
* program: GCC v 4.8.4
* install dir: /home/apps/CENTOS6/gcc/4.8.4
* docs: man inside install_dir
* www: http://gcc.gnu.org
Note: GMP, MPFR and MPC build into GCC. There are also standalone packges.
<code>
[hmeij@petaltail gcc]$ export PATH=/share/apps/CENTOS6/gcc/4.8.4/bin:$PATH
[hmeij@petaltail gcc]$ export LD_LIBRARY_PATH=/share/apps/CENTOS6/gcc/4.8.4/lib64:$LD_LIBRARY_PATH
[hmeij@petaltail gcc]$ which gcc
/share/apps/CENTOS6/gcc/4.8.4/bin/gcc
[hmeij@petaltail gcc]$ gcc test.c
[hmeij@petaltail gcc]$ ./a.out
Hello world
</code>
For all these installations you will need to set $PATH and $LD_LIBRARY_PATH, look for samples on this page …
* program: GCC v 4.8.0
* install dir: /home/apps/gcc/4.8.0
* docs: man inside install_dir
* www: http://gcc.gnu.org
Note: Used the gcc-build approach so you will not need references to GMP, MPFR and MPC using GCC.
* program: GCC v 4.7.2
* also needs /share/apps/gcc/gmp/4.3.2
* and /share/apps/gcc/mpfr/2.4.2
* or /share/apps/gcc/mpc/0.8.1
* install dir: /home/apps/gcc/4.7.2
* docs: man inside install_dir
* www: http://gcc.gnu.org
Note: Used the gcc-build approach so you will not need references to GMP, MPFR and MPC using GCC.
* program: GCC v 4.3.3
* install dir: /home/apps/gcc/4.3.3
* docs: man inside install_dir
* www: http://gcc.gnu.org
* program: GCC v 4.2.0
* install dir: /home/apps/gcc/4.2.0
* docs: man inside install_dir
* www: http://gcc.gnu.org
* program: default GCC v 4.1.2 compilers (gcc, g++, no fortran)
* docs: rpm -ql gcc
* program: GCC v 4.0.3
* install dir: /home/apps/gcc/4.0.3 (core only)
* docs: man inside install_dir
* www: http://gcc.gnu.org
===== Intel =====
UPDATE, 2016 parallel studio cluster edition installed
* 2 ifort and 2 icc float licenses
* icc/ifort are in your path
* for location do something like 'env | grep ^INTEL'
UPDATE, 3 years later, we bought a new version, things change
* ifort and icc are all together now with MKL and other stuff …
* consult the README file in /share/apps/intel/composerxe/
* you will need to source the environment as explained in the README files
* the default icc/ifort will remain the old version for now
* …
* can be used on all login nodes as well …
* install dir: /home/apps/intel/[cc|cce|fc|fce|idbe]/version/bin
* cc|fc 32 bit compilers
* cce|fce 64 bit compilers
* v 09.1.043 was our evaluation copy and will remain
* v 09.1.047 was our first installed version
* v 10.0.25 is the default in your $PATH
* docs: man 'compiler_name' and 'compiler_name -help'
* also in install_dir/compiler_name/version/doc
* http://software.intel.com/en-us/intel-sdp-home/
====== Cluster Math Kernel Libraries ======
* see Intel parallel studio
* /home/apps/intel/cmkl
* 9.1.021 … [old]
* 9.1.023 …
* 10.0.011 … default, set in $MKL_HOME
====== Intel Threading Building Blocks ======
* see Intel parallel studio
* tied to our Intel C compiler license … v 2.0
* relevant files sourced at login (setting up LIBRARY_PATH and DYLD_LIBRARY_PATH)
* install_dir: /home/apps/intel/tbb/2.0
* docs: docs/ directory inside install_dir
* web: TBB
====== Matlab ======
* program: Matlab, link to binary is 'matlab' in /share/apps/bin
* R2020a, campus wide license so no more restrictions on licenses
* No Distributed Computing Engine or Matlab Parallel (for now)
* install dir: /share/apps/CENTOS7/matlab/R2020a
* docs & www: http://mathworks.com
Note:
* Matlab can do GPU computations
* http://www.mathworks.com/discovery/matlab-gpu.html
* Matlab can do Hadoop computations
* http://www.mathworks.com/help/matlab/mapreduce.html
====== Stata ======
* program: Stata v 15, 6-user network license, includes stata, stata-mp, stata-se
* install dir: /share/apps/stata/15
* docs: at web site
* http://stata.com
<code>
export PATH=/share/apps/stata/15:$PATH
</code>
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