[[Category:Software]][[Category:ComputationalChemistry]] ==Introduction== AMS (Amsterdam Modeling Suite), originally named [[ADF]] (Amsterdam Density Functional), is the [https://www.scm.com/ SCM Software for Chemistry and Materials]. AMS offers powerful computational chemistry tools for many research areas such as homogeneous and heterogeneous catalysis, inorganic chemistry, heavy element chemistry, various types of spectroscopy, and biochemistry. The full SCM module products are available: *ADF *ADF-GUI *BAND *BAND-GUI *DFTB *ReaxFF *COSMO-RS *QE-GUI *NBO6 ==Running AMS on Graham== The ams module is installed on [[Graham]] only due to license restrictions. The license is an Academic Computing Center license owned by SHARCNET. You may not use the Software for consulting services and for purposes that have a commercial nature. To check what versions are available, use the module spider command as follows: [name@server $] module spider ams For module commands, please see [[Utiliser des modules/en|Using modules]]. ===Job submission=== Graham uses the Slurm scheduler; for details about submitting jobs, see [[Running jobs]]. ====Example scripts for an adf job ==== This H2O_adf.sh script is for a whole-node job. {{File |name=H2O_adf.sh |lang="bash" |contents= #!/bin/bash #SBATCH --account=def-pi #SBATCH --nodes=1 #SBATCH --ntasks-per-node=32 # 1 node with all 32 cpus, MPI job #SBATCH --mem=0 # request all memory on node #SBATCH --time=00-01:00 # time (DD-HH:MM) #SBATCH --output=H2O_adf-%j.log # output .log file module unload openmpi module load ams/2024.102 export SCM_TMPDIR=$SLURM_TMPDIR # use the local disk bash H2O_adf.run # run the input script }} This is the input file used in the script: {{File |name=H2O_adf.run |lang="text" |contents=#!/bin/sh # This is a shell script for AMS # You should use '$AMSBIN/ams' instead of '$ADFBIN/adf' AMS_JOBNAME=H2O_adf $AMSBIN/ams <module load ams # amsinput ===Gra-vdi=== AMS can be run interactively in graphical mode on gra-vdi (no connection time limit) over TigerVNC with these steps: # [[VNC#Setup|Install a TigerVNC]] client on your desktop # [[VNC#VDI_Nodes|Connect]] to gra-vdi.computecanada.ca with vncviewer # module load SnEnv # module load clumod # module load ams # amsinput