AMS
The Amsterdam Modeling Suite is used by academic and industrial researchers in all areas of chemistry, materials science, and engineering.
Using AMS in SLURM batch jobs
(Command Line Interface)
AMS SLURM sbatch jobscript example using OpenMPI on 1 Node
#!/bin/bash
#SBATCH --job-name=test_ams
#SBATCH --output=test_ams-%j.out
#SBATCH --error=test_ams-%j.err
#SBATCH --partition=tue.default.q
#SBATCH --nodes=1
#SBATCH --ntasks=16
#SBATCH --mem-per-cpu=2gb
#SBATCH --time=0-00:05:00
module purge
module load AMS/2024.102-gompi-2023a
export SCM_TMPDIR=$SLURM_TMPDIR
<AMS CODE HERE>
On some nodes, AMS is not running due to the processor type. Adding the following option the the AMS startup command might help:
-C "amd|haswell|cascadelake|broadwell"
AMS Documentation on running MPI Jobs
AMSJob Python example
from scm.plams import *
gr = GridRunner(parallel=True, maxjobs=16, grid='slurm')
gr.settings.special.export = '--export='
job_settings = Settings()
job_settings.runscript.preamble_lines = [
'export SCM_TMPDIR=$SLURM_TMPDIR',
]
job = AMSJob(..., settings=job_settings)
job.run(jobrunner=gr, queue='myqueue.q', cores=16, nodes=1, C="amd|cascadelake|broadwell")
job.ok()