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Comment: revamped and shortened the Rstudios server instructons to use the new RSserver.sh script

Table of Contents

Ginsburg is currently running Red Hat Enterprise Linux release 8.2.

The table below shows software already installed on the cluster system-wide.

The list may be partial and not totally up-to-date at any given time.

Use the following command to verify whether unlisted software/packages can be found on Ginsburg otherwise:

Code Block
$ module avail

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Table of Contents

Ginsburg is currently running Red Hat Enterprise Linux release 8.2.

The table below shows software already installed on the cluster system-wide.

The list may be partial and not totally up-to-date at any given time.

Use the following command to verify whether unlisted software/packages can be found on Ginsburg otherwise:


Code Block
$ module avail


Note

For a good guide on how to use environment modules to easily load your software environment, please see:

https://lmod.readthedocs.io/en/latest/010_user.html

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Name

Version

Location / Module

Category

AFNI23.1.05module load AFNI/23.1.05Analysis of Functional Neuro Images

Anaconda Python 3.11.5 2023.09

Python 3.11.5

module load anaconda/3-2023.09

Python for Scientific Computing

Anaconda Python  2.7.16 2019.10

Python 2.7.16

module load anaconda/2-2019.10

Python for Scientific Computing

ancestry_hmmancestry_hmmmodule load ancestry_hmm/0.94Program designed to infer adaptive introgression from population genomic data.
ANTs2.4.4module load ANTs/2.4.4ANTs computes high-dimensional mappings to capture the statistics of brain structure and function

BCFtools

1.18

module load bcftools/1.18

Reading/writing BCF2/VCF/gVCF files and calling/filtering/summarising SNP and short indel sequence variants

cactus

2.6.7

module load cactus/2.6.7

Comparative Genomics Toolkit

candi

9.4.2-r3

module load candi/9.4.2-r3

The candi.sh shell script downloads, configures, builds, and installs deal.II with common dependencies on linux-based systems

cuda

12.0

module load cuda12.0/toolkit

GPU Computing

cudnn8.0module load cudnn8.0-cuda11.1CUDA Deep Neural Network library
freesurfer7.4module load freesurfer/7.4Brain imaging software
FSL6.0.5.2module load FSL/6.0.5.2Analysis tools for FMRI, MRI and DTI brain imaging data
gcc13.0.1module load gcc/13.0.1Compiler - C / C++
glpk5.0module load glpk/5.0C library for solving large-scale linear programming (LP), mixed integer programming (MIP)
gurobi10.0.3module load gurobi/10/0/3Prescriptive analytics platform and a decision-making technology 
hdf51.10.1module load hdf5/1.10.1High performance data software library & file format
htslib

1.19

module load htslib/1.19

A C library for reading/writing high-throughput sequencing data
Intel oneAPI toolkit

various

module load intel-oneAPI-toolkit <library>

Core set of tools and libraries for developing high-performance, data-centric applications across diverse architectures. 
intel-parallel-studio

2020 Update 4

module load intel-parallel-studio/2020Intel Compiler 
julia1.5.3module load julia/1.5.3Programming Language
knitro13.2.0module load knitro/13.2.0Software package for solving large scale nonlinear mathematical optimization problems; short for "Nonlinear Interior point Trust Region Optimization"
lastz1.04.15module load lastz/1.04.15A program for aligning DNA sequences, a pairwise aligner.
LBPM22.08module load LBPM/22.08Model flow processes based on digital rock physics
leptonica

1.83.0

module load leptonica/1.83.0A ipedagogically-oriented open source library containing software that is broadly useful for image processing and image analysis 
libRadtran2.0.5modulel load libRadtran/2.0.5A library for radiative transfer
Mathematica13.2module load Mathematica/13.2Numerical Computing
Matlab2023amodule load matlab/2023aNumerical Computing
metis

5.1.0

module load metis/5.1.0

A set of serial programs for partitioning graphs, partitioning finite element meshes.
MUMPS

5.6.2

module load mumps/5.6.2

MUltifrontal Massively Parallel Sparse direct Solver
netcdf-fortran-intel4.5.3

module load netcdf-fortran-intel/4.5.3

Array Interface Library
netcdf/gcc4.7.4module load netcdf/gcc/64/gcc/64/4.7.4Array Interface Library
Nextflow

23.10.0

module load nextflow/23.10.0Enables scalable and reproducible scientific workflows using software containers.
occswV2022.3module load ocsswOcean Color Science Software, CLI version
octave5.2.0module load octaveInstalled on all compute nodes, start with 'octave'. Mathematics-oriented syntax with built-in 2D/3D plotting and visualization 
OpenFOAMv2206module load OpenFOAM/v2206Computational fluid dynamics.
openmpi4.1.5a1openmpi/gcc/64/4.1.5a1OpenMPI Compiler
Quantum Espresso7.2module load QE/7.2Quantum Espresso
R3.6.3module load R/3.6.3Programming Language
R4.3.1module load R/4.3.1Programming Language
samtools1.19module load samtools/1.19Suite of programs for interacting with high-throughput sequencing data

ScaLAPACK 

2.2.0module load scalapack/2.2.0Scalable Linear Algebra PACKage
Schrodinger2024-1module load schrodinger/2024-1Modeling, analysis and computational tasks

SeaDAS

8.4.1module load seadas/8.4.1

A comprehensive software package for the processing, display, analysis, and quality control of ocean color data. Requires XQuartz on a Mac or Mobaxterm on Windows.

Singularity3.7.1module load singularity/3.7.1

Run Docker-like containers

Stata18

module load stata/18

General-purpose statistical software
stopos0.93module load stoposCreate and manage computing tasks
tesseract5.3.1module load tesseractOCR
VCFTools0.1.17module load vcftools/0.1.17A set of tools written in Perl and C++ for working with VCF files
vim9.1module load vim/9.1vi improved test editor

Visual Studio Code Server


Not a moduleA server side Integrated Development Environment hosted on Ginsburg compute nodes
WIEN2kWIEN2k_21.1module load WIEN2k_21.1Perform electronic structure calculations of solids using density functional theory.
workbench1.5.0module load workbench/1.5.0Visualization and Discovery tool used to map neuro-imaging data 

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Code Block
srun -X -A <GROUP> --pty -t 0-0102:00 -X /bin/bash

OR, if you want a GPU node

srun -X -A <GROUP> --pty -t 0-0102:00 -X --gres=gpu:1 /bin/bash

Load the Singularity module:

Code Block
module load singularity


This next step will take a few minutes and will only NEXT, a number of steps need to be done the first time you launch this application. On subsequent sessions you skip this step as the container is downloaded:

Code Block
singularity pull --name rstudio.simg docker://rocker/rstudio:4.3.1

In order for RStudio to start in a browser via an interactive session you will need the IP address of the compute node. Note that the IP below will likely be different for you:

Code Block
IP_ADDR=`hostname -i`
echo $IP_ADDR
10.197.16.39

From RStudio 4.2 and later, some added security features require binding of a locally created database file to the database in the container. Don't forget to change the password.

Code Block
mkdir -p run var-lib-rstudio-server

printf 'provider=sqlite\ndirectory=/var/lib/rstudio-server\n' > database.conf

PASSWORD='CHANGEME' singularity exec \
   --bind run:/run,var-lib-rstudio-server:/var/lib/rstudio-server,database.conf:/etc/rstudio/database.conf \
   rstudio.simg \
   /usr/lib/rstudio-server/bin/rserver --auth-none=0 --auth-pam-helper-path=pam-helper --server-user=$USER

This will run the Rstudio server in a Singularity container.

PART 2:  Port forwarding and access from your browser

Now open another Terminal and start the RStudio rserver session using Port Forwarding to connect a local port on your computer to a remote one on Ginsburg.

Code Block
ssh -Nf -L 8787:10.197.16.39:8787 myUNI@burg.rcs.columbia.edu  

...

NOTE FOR WINDOWS USERS:

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that have been collected into a simple script.

Type "RSserver.sh" (without the quotes) to execute the container setup script. For those interested, the script echos the commands it's running as it runs them.



Info
titleNOTE:

IF YOU GET AN ERROR  such as [rserver] ERROR system error 98 (Address already in use)

simply re-run the script and enter a different port number instead of the default of 8787 (the script will prompt you). Try 8788,  or 8789, etc



PART 2:  Port forwarding and access from your browser

The Rstudio server is now running in a container in one window.  Now you will open another window and create a Port Forwarding connection so your web browser will be able to connect to a port on your local machine, that forwards the connection to the remote container.


If you're on a Mac or Linux machine, open a second Terminal and start the RStudio rserver port forwarding with the below command:

Code Block
ssh -Nf -L 8787:10.197.16.39:8787 myUNI@burg.rcs.columbia.edu    <-- the "10.197.16.39" IP number is ONLY for demonstration. The above script will have given you the real IP you will be using.


Note

NOTE FOR WINDOWS USERS:

If you are using Windows Subsystem for Linux (WSL/WSL2), then the above line work fine, BUT remember to forward the WSL session ports to the Windows browser. Set the System Browser as the WSL default and open 

...

to open links.

Other Windows users instead need to refer to the port forwarding directions below.


The above Port Forwarding line works on Linux/Unix/MacOS, or any virtual machine running Linux. For Windows, we are assuming you are using PuTTY and the above line would be accomplished using the alternative steps below:

...

Next, use a web browser to connect to to your locally forwarded port.

In any web browser, e.g., Google Chrome, enter localhost:8787. The login screen for RStudio will appear and you enter your UNI (without the @columbia.edu) and whatever password you put from the above example (where it says CHANGME). If you need a session that last longer than an hour you can add --auth-timeout-minutes=0 --auth-stay-signed-in-days=30 to the end of the above singularity. command. A sample Slurm bash script is available at Rocker Project's Singularity page. If you run into an error such as [rserver] ERROR system error 98 (Address already in use), you can specify the port number as an additional option, e.g.,  --www-port 8788. The new command could look like this:

...

Safari or Edge, enter localhost:8787 (or a different number after the colon, if you received an error above and had to choose another port).

The login screen for RStudio will appear and you enter your UNI (without the @columbia.edu) and whatever password you entered in the setup script.

A sample Slurm bash script is available at Rocker Project's Singularity page.


***IMPORTANT NOTE***

When you are finished with RStudio remember to stop the Singularity session via ctl-c, and you can kill the SSH forwarding session by finding the process ID (PID) with the following command, noting that the PID is the second column:

...

Note

A pre-existing Github account is now required to use the below instructions. Create one first if you do not have one.


Visual Studio Code is an Integrated Development Environment that some like to use on their laptops. If you are familiar with that, the HPC has a server-side version hosted on the compute nodes (NOT the login nodes) for users to connect their local VS Code application on their laptop to Ginsburg and open files from their Ginsburg folder directly.  To use it, do the following:

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