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cluster:73 [2020/06/18 19:25] hmeij07 |
cluster:73 [2021/03/03 18:21] hmeij07 [Matlab] |
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====== Software ====== | ====== Software ====== | ||
+ | |||
+ | IMPORTANT NOTE: **Since moving to the TrueNAS/ZFS appliance all references to** ''/ | ||
+ | |||
+ | --- // | ||
The listings below will be updated as software is installed, location is / | The listings below will be updated as software is installed, location is / | ||
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on either cottontail2 or node n33 located at / | on either cottontail2 or node n33 located at / | ||
Some compilations require 7.x and are in / | Some compilations require 7.x and are in / | ||
+ | |||
+ | ====== Rstudio ====== | ||
+ | |||
+ | * http:// | ||
+ | * https:// | ||
+ | * centos7 R v 3.6.0 | ||
+ | * use your HPC username and credentials | ||
+ | |||
+ | ====== DMTCP ===== | ||
+ | |||
+ | * / | ||
+ | * this came from the CRAC source, trying to install gpu checkpoint tool | ||
+ | * [[cluster: | ||
+ | * but plugin will not compile, checking with developers 12 Dec 2020 | ||
+ | |||
+ | * Installed as package ins OS on all nodes | ||
+ | * v2.5.2 | ||
+ | * dmctp_launch ... etc | ||
+ | |||
+ | ====== EMBOSS ====== | ||
+ | |||
+ | * / | ||
+ | * / | ||
+ | * https:// | ||
+ | * jfabry/ | ||
====== Sequencing Tools #2 ====== | ====== Sequencing Tools #2 ====== | ||
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* https:// | * https:// | ||
* https:// | * https:// | ||
- | * padillalab | + | * padillalab |
< | < | ||
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# ls / | # ls / | ||
/ | / | ||
+ | |||
+ | # or change python version to | ||
+ | which python: / | ||
+ | pip list: Package | ||
+ | --------------- ------- | ||
+ | bowtie | ||
+ | MACS2 | ||
+ | numpy | ||
+ | picard | ||
+ | scipy 1.4.1 | ||
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====== Python3 ====== | ====== Python3 ====== | ||
- | Added to both versions\\ | + | * Python 3.8.3 |
+ | * / | ||
+ | * most packages found on this page | ||
+ | * picked up mpirun from miniconda2 apps (that may be a problem) | ||
+ | |||
+ | * Added to 3.8.3 " | ||
+ | * https:// | ||
+ | |||
+ | --- // | ||
+ | |||
+ | < | ||
+ | |||
+ | # needed for _ctypes to compile properly for https retrievals | ||
+ | yum install openssl openssl-devel | ||
+ | yum install yum install libffi-devel libffi | ||
+ | |||
+ | tar -xvf ../ | ||
+ | cd Python-3.8.3/ | ||
+ | ./configure --prefix=/ | ||
+ | make | ||
+ | make install | ||
+ | pip3 install --upgrade pip | ||
+ | # make symbolic links python3-> | ||
+ | # drop all the packages in from previous versions | ||
+ | https:// | ||
+ | |||
+ | </ | ||
+ | |||
+ | |||
+ | Added to both 3.5.2 versions\\ | ||
pycuda\\ | pycuda\\ | ||
--- // | --- // | ||
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====== Gromacs ===== | ====== Gromacs ===== | ||
+ | |||
+ | Gromacs-2020.3 for GPU (RTX2080S) | ||
+ | * '' | ||
+ | * see / | ||
+ | * change env in script below | ||
+ | |||
+ | Gromacs-2018 for GPU (RTX2080S) | ||
+ | * '' | ||
+ | * **/ | ||
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[[https:// | [[https:// | ||
- | * program: mcc, math, mathematica (v 11.0.1) | + | * program: mcc, math, mathematica (v 12.2) |
- | * install dir: / | + | * install dir: / |
* docs: on the web | * docs: on the web | ||
* www: http:// | * www: http:// | ||
+ | * Centos7, use queues mwgpu, amber128 or exx96 | ||
+ | * For GUI launch on greentail52 | ||
* Parallel kernels | * Parallel kernels | ||
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* http:// | * http:// | ||
- | Job submissions should go to queue // | + | |
====== Eigen ===== | ====== Eigen ===== | ||
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====== LAMMPS CPU/GPU ====== | ====== LAMMPS CPU/GPU ====== | ||
+ | |||
+ | ** CPU only ** -Centos6 | ||
+ | |||
+ | * / | ||
+ | * read for env and compilation env: lmp_mpi | ||
+ | |||
+ | ** CPU only OR CPU+GPU** | ||
+ | |||
+ | * 3Mar2020 added USER-REAXC | ||
+ | * For KOKKOS MPI aware version | ||
+ | * 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 **/ | ||
+ | |||
+ | < | ||
+ | |||
+ | # CPU | ||
+ | / | ||
+ | / | ||
+ | |||
+ | # CPU+GPU | ||
+ | / | ||
+ | |||
+ | # env | ||
+ | |||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | |||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | |||
+ | </ | ||
+ | |||
+ | ** CPU ONLY v2 CentOS7 ** | ||
+ | |||
+ | * add user-opm on next compile ... done ... binaries with string +user-omp | ||
+ | * / | ||
+ | * lmp_serial, lmp_mpi | ||
+ | * //latest// openmpi version as of today v4.0.4 | ||
+ | * consult this file for packages installed and compilations | ||
+ | * / | ||
+ | * should work only on exx96 and mwgpu queues | ||
+ | |||
+ | < | ||
+ | | ||
+ | | ||
+ | </ | ||
** CPU ONLY ** | ** CPU ONLY ** | ||
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** CPU or GPU ** | ** CPU or GPU ** | ||
+ | |||
+ | * added lmp_mpi-single-single+user-omp | ||
* / | * / | ||
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* / | * / | ||
* CUDA_ARCH = sm_75 (probably only works on queue exx96) | * CUDA_ARCH = sm_75 (probably only works on queue exx96) | ||
- | * sample script in ~hmeij/ | + | |
< | < | ||
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====== Amber ====== | ====== Amber ====== | ||
+ | |||
+ | ** Amber 20 ** | ||
+ | |||
+ | * Two versions compiled, | ||
+ | * one for cuda 8.0/mpich3 for queue amber128 | ||
+ | * one for queues mwgpu and exx96 (cuda 9.2/ | ||
+ | |||
+ | * Consult the run.amber20 script to set up environment | ||
+ | * / | ||
+ | |||
+ | * Both are installed in / | ||
+ | |||
+ | |||
** AMBER 18 ** | ** AMBER 18 ** | ||
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* program: Matlab, link to binary is ' | * program: Matlab, link to binary is ' | ||
- | * R2020a, campus wide license so no more restrictions on licenses | + | * R2020b, campus wide license so no more restrictions on licenses |
* No Distributed Computing Engine or Matlab Parallel (for now) | * No Distributed Computing Engine or Matlab Parallel (for now) | ||
- | * install dir: / | + | * install dir: / |
* docs & www: http:// | * docs & www: http:// | ||
+ | * CentOS7 required use on queues mwgpu, amber128 and exx96 | ||
+ | * For GUI launch on greentail52 | ||
Note: | Note: |