Page Comparison

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:

$ module avail

...

Name

...

Version

...

Location / Module

...

Category

...

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

...

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

...

1.19

...

module load htslib/1.19

...

various

...

module load intel-oneAPI-toolkit <library>

...

2020 Update 4

...

1.83.0

...

5.1.0

...

module load metis/5.1.0

...

5.6.2

...

module load mumps/5.6.2

...

module load netcdf-fortran-intel/4.5.3

...

23.10.0

...

ScaLAPACK 

...

SeaDAS

...

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.

...

Run Docker-like containers

...

module load stata/18

...

Visual Studio Code Server

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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:

$ module avail

Running brainiak in Anaconda Python

The Brain Imaging Analysis Kit is a package of Python modules useful for neuroscience, primarily focused on functional Magnetic Resonance Imaging (fMRI) analysis. We've managed to install it in a conda environment with anaconda/3-2022.05.  After loading the module run:

conda activate /burg/opt/anaconda3-2022.05/envs/brainiak

You may have to initialize a shell first, e.g., conda init bash, note this will update your .bashrc file.

Installing Athena++

Athena++ radiation GRMHD code and adaptive mesh refinement (AMR) framework requires specific modules and can be tricky to compile. Load the following modules and respective versions and run the fllowinng commands :

gcc/13.0.1 fftw3/openmpi/gcc/64/3.3.10 openmpi/gcc/64/4.1.5a1 hdf5p/hdf5p_1.14.2 anaconda
python configure.py --prob rt -b --flux hlld -mpi -hdf5 -fft --fftw_path /cm/shared/apps/fftw/openmpi/gcc/64/3.3.10 --hdf5_path /burg/opt/hdf5p-1.14.2

You can test an interactive session with salloc (not srun) with a sample input file:

mpirun -np 2 ../bin/athena -i athinput.rt3d
Setup complete, entering main loop...
cycle=0 time=0.0000000000000000e+00 dt=4.6376023638204525e-04
cycle=1 time=4.6376023638204525e-04 dt=4.6376640600387668e-04
cycle=2 time=9.2752664238592193e-04 dt=4.6377298288455065e-04
cycle=3 time=1.3912996252704725e-03 dt=4.6377996104450140e-04
cycle=4 time=1.8550795863149739e-03 dt=4.6378733390646439e-04

Running LBPM in a Singularity container from Nvidia's NGC Catalog

...

Some modifications are needed to get the water-flooding simulation to work correct. You can start with an interactive session via Slurm's srun salloc command and request a GPU as well as requesting at least 10 GB of memory.

srun --ptysalloc --mem=10gb -t 0-10:00 --gres=gpu:1  -A <your-account> /bin/bash

Update the wget commands as below:

export BENCHMARK_DIR=$PWD
wget https://gitlab.com/NVHPC/ngc-examples/-/raw/master/LBPM/2020.10/single-node/input.db
wget https://gitlab.com/NVHPC/ngc-examples/-/raw/master/LBPM/2020.10/single-node/run.sh
wget https://gitlab.com/NVHPC/ngc-examples/-/raw/master/LBPM/2020.10/single-node/mask_water_flooded_water_and_oil.raw.morphdrain.raw
chmod +x run.sh

...

The latest version of OpenMPI on Insomnia is  Ginsburg is 4.1.5a1, which is provided by Nvidia Mellanox and optimized for the MOFED stack, and is installed on each compute node to increase performance. You will receive the following warnings when using mpirun/mpiexec:

...

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:

module load singularity

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

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:

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.

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.

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

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:

I.    Launch PuTTY

II.   In the "Session" category (the default screen when you open PuTTY), enter burg.rcs.columbia.edu in the "Host Name (or IP address)" field. 

III.   Ensure the "Port" field is set to 22, which is the default SSH port.       Optionally, you can enter a name in the "Saved Sessions" field and click "Save" to save these settings for future re-use

IV.   In the "Category" pane on the left, expand the "SSH" category by clicking the + sign next to it.

V.    Click on "Tunnels" under the "SSH" category.

VI.   In the "Source port" field, enter 8787.

VII.   In the "Destination" field, enter 10.197.16.39:8787.    (Remember,  10.197.16.39 is only an example IP, your actual one may be different)

VIII.   Click the "Add" button. You should see the forwarded port appear in the list box as L8787 10.197.16.39:8787.

IX.     Optional but recommended,   To save this configuration for future use, go back to the "Session" category, and enter a name for the session in the "Saved Sessions" field (e.g., <myuni>@burg.rcs.columbia.edu) and click the "Save" button.

X.      Click the "Open" button at the bottom of the PuTTY window and connect to burg.rcs.columbia.edu

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

In any 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:

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 --www-port 8788 --auth-none=0 --auth-pam-helper-path=pam-helper --server-user=$USER

***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:

ps -ef | grep 8787
  503 82438     1   0 10:56AM ??         0:00.31 ssh -Nf -L 8787:10.197.16.39:8787 myUNI@burg.rcs.columbia.edu
kill -9 82438

Visual Studio Code Server

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:

After logging into Ginsburg, start an srun session to a CPU or GPU node of your choice:

srun --pty -t 0-01:00  -A <ACCOUNT> /bin/bash

     OR, if you need a GPU

srun --pty -t 0-01:00 --gres=gpu:1 -A <ACCOUNT> /bin/bash

Then type

...

* Visual Studio Code Server

*

* By using the software, you agree to

* the Visual Studio Code Server License Terms (https://aka.ms/vscode-server-license) and

* the Microsoft Privacy Statement (https://privacy.microsoft.com/en-US/privacystatement).

*

[2024-04-05 16:12:16] info Using Github for authentication, run `code tunnel user login --provider <provider>` option to change this.

To grant access to the server, please log into https://github.com/login/device and use code <###-###>

When you use the device login url, you will first get a page asking you to use your GitHub credentials to login.

After using your GitHub login, then you will get a page asking you to input the device code  given you above (represented as <###-###> here)

Next you will see a page requesting you to authorize VS Code studio's access permissions.

After that, when you use your local VS Code application on your computer, you will see a running ssh tunnel listed. Double click to connect to it. This can take a moment to finish.

...

gpu:1 /bin/bash

NEXT, a number of steps need to be done 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.

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:

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.

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:

I.    Launch PuTTY

II.   In the "Session" category (the default screen when you open PuTTY), enter burg.rcs.columbia.edu in the "Host Name (or IP address)" field. 

III.   Ensure the "Port" field is set to 22, which is the default SSH port.       Optionally, you can enter a name in the "Saved Sessions" field and click "Save" to save these settings for future re-use

IV.   In the "Category" pane on the left, expand the "SSH" category by clicking the + sign next to it.

V.    Click on "Tunnels" under the "SSH" category.

VI.   In the "Source port" field, enter 8787.

VII.   In the "Destination" field, enter 10.197.16.39:8787.    (Remember,  10.197.16.39 is only an example IP, your actual one may be different)

VIII.   Click the "Add" button. You should see the forwarded port appear in the list box as L8787 10.197.16.39:8787.

IX.     Optional but recommended,   To save this configuration for future use, go back to the "Session" category, and enter a name for the session in the "Saved Sessions" field (e.g., <myuni>@burg.rcs.columbia.edu) and click the "Save" button.

X.      Click the "Open" button at the bottom of the PuTTY window and connect to burg.rcs.columbia.edu

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

In any web browser, e.g., Google Chrome, 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:

ps -ef | grep 8787
  503 82438     1   0 10:56AM ??         0:00.31 ssh -Nf -L 8787:10.197.16.39:8787 myUNI@burg.rcs.columbia.edu
kill -9 82438

Visual Studio Code Server

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:

After logging into Ginsburg, start an srun session to a CPU or GPU node of your choice:

srun --pty -t 0-01:00  -A <ACCOUNT> /bin/bash

     OR, if you need a GPU

srun --pty -t 0-01:00 --gres=gpu:1 -A <ACCOUNT> /bin/bash

Then type

$ code tunnel

You will get a message like the one below:

* Visual Studio Code Server

*

* By using the software, you agree to

* the Visual Studio Code Server License Terms (https://aka.ms/vscode-server-license) and

* the Microsoft Privacy Statement (https://privacy.microsoft.com/en-US/privacystatement).

*

[2024-04-05 16:12:16] info Using Github for authentication, run `code tunnel user login --provider <provider>` option to change this.

To grant access to the server, please log into https://github.com/login/device and use code <###-###>

When you use the device login url, you will first get a page asking you to use your GitHub credentials to login.

After using your GitHub login, then you will get a page asking you to input the device code  given you above (represented as <###-###> here)

Next you will see a page requesting you to authorize VS Code studio's access permissions.

After that, when you use your local VS Code application on your computer, you will see a running ssh tunnel listed. Double click to connect to it. This can take a moment to finish.

Once done, you will be able to open files in your Ginsburg folder the same as you do ones on your local computer.