Psi4

Description

Psi4 is an open-source quantum chemistry software built upon a modified Python interpreter named Psithon that features on task automation. It provides a wide variety of standard quantum chemical methods as well as rare modules including the newly-developed density cumulant theory (DCT), orbital-optimized post-Hartree–Fock methods, etc.

For more information, visit the Psi4 Official Website.
Documentation: Psi4 Doc

License Information

PSI4 is free and distributed under the truly open-source LGPL3 license. Use in education, research, and industry is encouraged.

Loading the Psi4 modules

Grace Instructions:

List the versions of Psi4 installed:

mla psi4

If psi4 modules are not shown, try with the -f flag and run mla psi4 again:

mla -f psi4
mla psi4

List the required module dependencies for PSI4version:

ml spiderPSI4version

Finally, load PSI4version with the dependencies listed first to setup your environment to run Psi4:

mldependenciesPSI4version

Running Psi4 in Parallel

Control of threading in PSI4 can be accomplished at a variety of levels. To change the number of threads at runtime, the psi4 -n flag may be used.
For example, to run a calculation on four threads:

psi4 -i input.in -o output.out -n 4

Note that is is not available for PsiAPI mode of operation.

Grace Example Job file

A multicore (48 core) example: (Updated Jun. 2, 2021)

    #!/bin/bash
    ##NECESSARY JOB SPECIFICATIONS
    #SBATCH --job-name=psi4Job            # Sets the job name to psi4Job
    #SBATCH --time=2:00:00                # Sets the runtime limit to 2 hr
    #SBATCH --ntasks=48                   # Requests 48 cores
    #SBATCH --ntasks-per-node=48          # Requests 48 cores per node (1 node)
    #SBATCH --mem=360G                    # Requests 360GB of memory per node
    #SBATCH --error=psi4Job.job.e%J       # Sends stderr to psi4Job.job.e[jobID]
    #SBATCH --output=psi4Job.job.o%J      # Sends stdout to psi4Job.job.o[jobID]<br \>
    cd  $SLURM_SUBMIT_DIR                 # Change to the directory where the job was submitted from
    ml purge                              # purge all module
    ml iccifort/2019.5.281  impi/2018.5.288 PSI4/1.3.2-Python-3.7.4      # load the module for psi4
    psi4 -i psi4Job.in -o psi4Job.dat -n $SLURM_NPROCS      # run psi4
    exit                                              #exit when the job is done

To submit the job to the queue, use the following command:

[ NetID@Grace ~]$ sbatch jobscript