diff --git a/docs/hpc/06_tools_and_software/02_licensed_software.md b/docs/hpc/06_tools_and_software/02_licensed_software.md index 578d8eafc7..1bf5df6c94 100644 --- a/docs/hpc/06_tools_and_software/02_licensed_software.md +++ b/docs/hpc/06_tools_and_software/02_licensed_software.md @@ -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 @@ -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 @@ -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. @@ -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.