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mdweisner merged 1 commit into from
Mar 3, 2026
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Update 02_licensed_software.md #310

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25 changes: 9 additions & 16 deletions docs/hpc/06_tools_and_software/02_licensed_software.md
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Expand Up @@ -9,9 +9,14 @@ Schrödinger can be used for non-commercial, academic purposes ONLY.

### Using SCHRODINGER on HPC Cluster

To load Schrodinger module execute
Schrödinger is available using a wrapper script
```sh
$ module load schrodinger/2024.4
$ /share/apps/images/run-schrodinger-2025.4.bash
```
Here is an example showing jaguar:
```sh
[wang@cs650 ~]$ /share/apps/images/run-schrodinger-2025.4.bash which jaguar
/ext3/schrodinger/2025.4/jaguar
```
### Using SCHRODINGER on NYU Lab Computers

Expand All @@ -27,13 +32,7 @@ Please see the following links for installation of the license file:

To check licenses status
```sh
# module load schrodinger/2021-1 # load schrodinger if not already loaded
# licadmin STAT
# licutil -jobs

## For example:

[wang@cs001 ~]$ licutil -jobs
[wang@cs001 ~]$ /share/apps/images/run-schrodinger-2025.4.bash licutil -jobs
######## Server /share/apps/schrodinger/schrodinger.lic
Product & job type Jobs
BIOLUMINATE 10
Expand Down Expand Up @@ -83,12 +82,6 @@ QSITE 5
SITEMAP 10
```

### Schrodinger Example Files
Example SBATCH jobs and outputs are available to review here:
```sh
/scratch/work/public/examples/schrodinger/
```

## COMSOL
COMSOL is a problem-solving simulation environment, enforcing compatibility guarantees consistent multiphysics models. COMSOL Multiphysics is a general-purpose software platform, based on advanced numerical methods, for modeling and simulating physics-based problems. The package is cross-platform (Windows, Mac, Linux). The COMSOL Desktop helps you organize your simulation by presenting a clear overview of your model at any point. It uses functional form, structure, and aesthetics as the means to achieve simplicity for modeling complex realities.

Expand All @@ -101,7 +94,7 @@ In order to check what Comsol licenses are available on Torch use `comsol_licens
Several versions of COMSOL are available on the HPC cluster. To use COMSOL on the Torch HPC cluster, please
load the relevant module in your batch job submission script:
```sh
module load comsol/6.3
module load comsol/6.3.0
```
To submit a COMSOL job in a parallel fashion, running on multiple processing cores, follow the steps below:
1. Create a directory on "scratch" as given below.
Expand Down
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