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2.2 Running Q-Chem

2.2.1 General Usage

(July 14, 2022)

Once installation is complete, and any necessary adjustments are made to the user account, the user is now able to run Q-Chem. There are several ways to invoke Q-Chem:

  1. 1.

    IQmol offers a fully integrated graphical interface for the Q-Chem package and includes a sophisticated input generator with contextual help which is able to guide you through the many Q-Chem options available. It also provides a molecular builder, job submission and monitoring tools, and is able to visualize molecular orbitals, densities and vibrational frequencies. For the latest version and download/installation instructions, please see the IQmol homepage (www.iqmol.org).

  2. 2.

    qchem command line shell script. The simple format for command line execution is given below. The remainder of this manual covers the creation of input files in detail.

  3. 3.

    Via a third-party graphical user interface (GUI). The two most popular ones are:

    • A general web-based interface for electronic structure software, WebMO

    • Wavefunction’s Spartan user interface on some platforms. Contact Wavefunction, Inc. 
      (www.wavefun.com) or Q-Chem for full details of current availability.

Using the Q-Chem command line shell script (qchem) is straightforward provided Q-Chem has been correctly installed on your machine and the necessary environment variables have been set in your .cshrc, .profile, or equivalent login file. If done correctly, the necessary changes will have been made to the $PATH variable automatically on login so that Q-Chem can be invoked from your working directory.

The qchem shell script can be used in either of the following ways:

qchem infile outfile
qchem infile outfile savename
qchem -save infile outfile savename
qchem -archive infile outfile

where infile is the name of a suitably formatted Q-Chem input file (detailed in Chapter 3, and the remainder of this manual), and the outfile is the name of the file to which Q-Chem will place the job output information.

Note:  If the outfile already exists in the working directory, it will be overwritten.

The use of the savename command line variable allows the saving of a few key scratch files between runs, and is necessary when instructing Q-Chem to read information from previous jobs. If the savename argument is not given, Q-Chem deletes all temporary scratch files at the end of a run. The saved files are in $QCSCRATCH/savename/, and include files with the current molecular geometry, the current molecular orbitals and density matrix and the current force constants (if available). The –save option in conjunction with savename means that all temporary files are saved, rather than just the few essential files described above. Normally this is not required. When $QCLOCALSCR has been specified, the temporary files will be stored there and copied to $QCSCRATCH/savename/ at the end of normal termination.

The name of the input parameters infile, outfile and save can be chosen at the discretion of the user (usual UNIX file and directory name restrictions apply). It maybe helpful to use the same job name for infile and outfile, but with varying suffixes. For example:

localhost-1> qchem water.in water.out &

invokes Q-Chem where the input is taken from water.in and the output is placed into water.out. The & places the job into the background so that you may continue to work in the current shell.

localhost-2> qchem water.com water.log water &

invokes Q-Chem where the input is assumed to reside in water.com, the output is placed into water.log and the key scratch files are saved in a directory $QCSCRATCH/water/. OpenMP Parallelization

Parallel execution of Q-Chem can be threaded across multiple processors on a single node using the OpenMP protocol. To run a Q-Chem calculation with OpenMP threads, specify the number of threads (nthreads) using the qchem command option -nt. Since each thread uses one CPU core, you should not specify more threads than the total number of available CPU cores for performance reason. When unspecified, the number of threads defaults to 1 (serial calculation).

qchem -nt nthreads infile outfile
qchem -nt nthreads infile outfile save
qchem -save -nt nthreads infile outfile save

To run parallel Q-Chem via the Slurm job scheduling system, add the -slurm command line argument when starting Q-Chem. For example:

qchem -slurm -nt nthreads infile outfile

On computer systems with other batch schedulers such as PBS, users may need to set QCMPIRUN environment variable to point to the mpirun command used in the system. For further details users should read the $QC/README.Parallel file, and contact Q-Chem if any problems are encountered (support@q-chem.com). GPU-accelerated Q-Chem with BrianQC

Starting with version 5.0, the core parts of Q-Chem calculations can be accelerated using the BrianQC GPU module. It does so by providing routines for computing all components of the Fock matrix (Eq. (4.18)): the core Hamiltonian, Coulomb, exchange, and exchange-correlation (Eq. (5.9)) integrals, along with their first derivatives and the most time-consuming parts of their second derivatives. This can lead to significant speedups when computing Hartree-Fock and density functional theory energies, gradients, vibrational frequencies, and other calculations requiring these quantities. Range-separated hybrid density functionals, where the exchange contribution is split into two terms (Eq. (5.12)), are also supported.

In order to invoke BrianQC, pass the -gpu flag when starting Q-Chem. Because BrianQC does not accelerate all parts of Q-Chem calculations, and GPU acceleration works transparently with OpenMP threading, it is still important to parallelize the remaining parts of a calculation using OpenMP threading.

qchem -gpu -nt nthreads infile outfile

Requirements for using BrianQC are:

  • A separate BrianQC license

  • A 64-bit Linux or Windows-based operating system

  • An Nvidia GPU based on the Pascal, Volta, Turing, or Ampere architecture

  • A basis set with g angular momentum or lower functions

  • Only one Q-Chem calculation running per GPU

To learn more, visit https://www.brianqc.com/.