AMS¶
Description¶
The Amsterdam Modeling Suite (AMS) is a comprehensive, state-of-the-art computational chemistry and materials modeling software package developed by Software for Chemistry & Materials (SCM). It provides a unified simulation framework used by researchers in both academia and industry to predict and understand the properties of molecules, nanostructures, and condensed-phase systems from the atomic scale upward.
User guide¶
You can find the software documentation and user guide here.
Available Versions¶
The following versions of the AMS package are currently available:
- Runtime dependencies:
- None, required libraries and dependencies are loaded automatically with the
ams/2025.106module.
- None, required libraries and dependencies are loaded automatically with the
You can load the AMS module with the following command:
module load ams/2025.106
Example run script¶
Method parallelization
In case of a parallel run, please check the manual for which combination of MPI and OpenMP is available for the method you selected.
You can copy and modify this script, save it as ams_run.sh, and submit the job to a compute
node with the command sbatch ams_run.sh. Please read the user guide on how to create
input file (in our case h2o.inp).
#!/bin/bash
#SBATCH --partition=short
#SBATCH --account=<project> # project number
#SBATCH --job-name=ams
#SBATCH --nodes=1
#SBATCH --output=out.log
#SBATCH --error=err.log
#SBATCH --ntasks=8
#SBATCH --mem=132000
module load ams/2025.106
ulimit -s unlimited
#Specify where temporary files are stored. Default is SCM_TMPDIR=/work/$SLURM_JOB_ID.
#SCM_TMPDIR=/work/$SLURM_JOB_ID
ams -n $SLURM_NTASKS < h2o.inp