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cluster:73 [2020/03/30 18:30]
hmeij07 [Amber]
cluster:73 [2020/06/19 17:30]
hmeij07 [Python3]
Line 14: Line 14:
 on either cottontail2 or node n33 located at /share/apps/CENTOS6 \\ on either cottontail2 or node n33 located at /share/apps/CENTOS6 \\
 Some compilations require 7.x and are in /share/apps/CENTOS7 \\ Some compilations require 7.x and are in /share/apps/CENTOS7 \\
 +
 +====== Sequencing Tools #2 ======
 +
 +  * macs python package (macs2 see below)
 +  * http://bowtie-bio.sourceforge.net/bowtie2/index.shtml
 +  * https://deweylab.github.io/RSEM/
 +  * https://broadinstitute.github.io/picard/
 +  * https://bedtools.readthedocs.io/en/latest/content/installation.html
 +  * padillalab 
 +
 +<code>
 +
 +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
 +
 +</code>
  
 ====== Deep Learning Software Stack ====== ====== Deep Learning Software Stack ======
Line 23: Line 78:
     * portainer     * portainer
   * consult [[cluster:193|Docker Containers Usage]]   * consult [[cluster:193|Docker Containers Usage]]
 +  * QAC
  
 ====== Paleogenomics Tools ====== ====== Paleogenomics Tools ======
Line 32: Line 88:
   * BCFtools:Reading/writing BCF2/VCF/gVCF files and calling/filtering/summarising SNP and short indel sequence variants   * BCFtools:Reading/writing BCF2/VCF/gVCF files and calling/filtering/summarising SNP and short indel sequence variants
   * HTSlib: A C library for reading/writing high-throughput sequencing data    * HTSlib: A C library for reading/writing high-throughput sequencing data 
 +  * Archeology (kbrunson)
  
 <code> <code>
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   * https://openstructure.org/   * https://openstructure.org/
   * recipe at /share/apps/CENTOS6/openstructure/1.9-install.txt   * recipe at /share/apps/CENTOS6/openstructure/1.9-install.txt
 +  * Starrlab
  
 OpenStructure relies on these applications and Python 2.7.15 (see python2 section). OpenStructure relies on these applications and Python 2.7.15 (see python2 section).
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   * add the bin/ directory to your PATH (see examples on this page)   * add the bin/ directory to your PATH (see examples on this page)
   * http://abacus.gene.ucl.ac.uk/software/paml.html   * http://abacus.gene.ucl.ac.uk/software/paml.html
 +  * fcolanlab (wmei, ndelgaudio)
  
 ====== Spyder ====== ====== Spyder ======
Line 141: Line 200:
  
 ====== Python3 ====== ====== Python3 ======
 +
 +  * Python 3.8.3
 +  * /share/apps/CENTOS7/python/3.8.3  (so queues mwgpu, exx96)
 +  * most packages found on this page
 +  * picked up mpirun from miniconda2 apps (that may be a problem)
  
 Added to both versions\\ Added to both versions\\
Line 343: Line 407:
   * location: /share/apps/FastQC/0.11.8   * location: /share/apps/FastQC/0.11.8
   * https://www.bioinformatics.babraham.ac.uk/projects/fastqc/   * https://www.bioinformatics.babraham.ac.uk/projects/fastqc/
 +  * biolab (jcoolon, tearley)
  
  
Line 463: Line 528:
  
  
-====== Sequencing Tools ======+====== Sequencing Tools #1 ======
  
 All of these are located in /share/apps/CENTOS6/python/3.5.2/ All of these are located in /share/apps/CENTOS6/python/3.5.2/
Line 472: Line 537:
   * deepbinner --help   * deepbinner --help
   * https://github.com/rrwick/Deepbinner   * https://github.com/rrwick/Deepbinner
 +  * fcohanlab (ndelgaudio)
  
 **Canu**: a single molecule sequence assembler for genomes large and small.  **Canu**: a single molecule sequence assembler for genomes large and small. 
Line 580: Line 646:
   * gpu version local to n78   * gpu version local to n78
   * sample programs /home/hmeij/freesurfer   * sample programs /home/hmeij/freesurfer
 +  * mindlab (ploui et al)
  
 ====== FSL ======  ====== FSL ====== 
Line 589: Line 656:
   * gpu version local on n78   * gpu version local on n78
   * sample programs /home/hmeij/fsl   * sample programs /home/hmeij/fsl
 +  * mindlab (ploui et al)
  
 ====== Campari ======  ====== Campari ====== 
Line 658: Line 726:
  
   * www: https://github.com/hpparvi/PyTransit   * www: https://github.com/hpparvi/PyTransit
 +  * astrolab
  
  
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   * program: see below, binary download, no requirement checks.   * program: see below, binary download, no requirement checks.
   * www: http://www.atnf.csiro.au/computing/software/miriad/INSTALL.html   * www: http://www.atnf.csiro.au/computing/software/miriad/INSTALL.html
 +  * astrolab (kflaherty)
  
 <code> <code>
Line 808: Line 878:
   * program: see below   * program: see below
   * www: http://dan.iel.fm/emcee   * www: http://dan.iel.fm/emcee
 +  * astrolab (kflaherty)
  
 <code> <code>
Line 1155: Line 1226:
 ====== LAMMPS CPU/GPU ====== ====== LAMMPS CPU/GPU ======
  
 +** 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 **
 +
 +  * /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     * /share/apps/CENTOS6/lammps/22Aug18
       * consult [[cluster:161|lammps-11Aug17]] page       * consult [[cluster:161|lammps-11Aug17]] page
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   * docs: doc dir inside install_dir, please read Amber17.pdf   * docs: doc dir inside install_dir, please read Amber17.pdf
   * www: http://amber.scripps.edu   * www: http://amber.scripps.edu
-  * sample script: /home/hmeij/amber/cd/run.cpu+  * sample script: ~hmeij/amber/cd/run.cpu
   * no gpu capabilitities, requires cuda 7.5+   * no gpu capabilitities, requires cuda 7.5+
  
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   * program: Matlab, link to binary is 'matlab' in ''/share/apps/bin''   * program: Matlab, link to binary is 'matlab' in ''/share/apps/bin''
-    * R2018a, campus wide license so no more restrictions on licenses  +    * R2020a, campus wide license so no more restrictions on licenses  
-    * No Distributed Computing Engine (for now) +    * No Distributed Computing Engine or Matlab Parallel (for now) 
-  * install dir: /share/apps/CENTOS7/matlab/R2018a+  * install dir: /share/apps/CENTOS7/matlab/R2020a
   * docs & www: http://mathworks.com   * docs & www: http://mathworks.com
  
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     * http://www.mathworks.com/help/matlab/mapreduce.html     * http://www.mathworks.com/help/matlab/mapreduce.html
  
-Details about the Matlab configuration/installation and __how to run Matlab jobs__ on the cluster can be found at this **[[cluster:39|Link]]**. Please read that page, the distributed and parallel job submissions are quite different from what we are used to on our  matlab host "rintintin".+
  
 ====== Stata ====== ====== Stata ======
cluster/73.txt · Last modified: 2024/05/15 12:58 by hmeij07