Installing Qbics

General Considerations

After compiling or downloading Qbics, you can find the following files:

qbics
|------ basis
|------ pseudopotential
|------ xtbparams
|------ tools
|------ plumed
|------ qbics-linux-cpu

These files are:

  • basis Basis set files. Qbics will automatically use basis sets in this directory.

  • pseudopotential Pseudopotential files. Qbics will automatically use pseudopentials in this directory.

  • xtbparams xTB parameter files. Usually they are not used directly, since parameters are stored inside Qbics executable.

  • tools Some tools for computations.

  • plumed Executable of Plumed.

  • qbics-linux-cpu The Qbics executable. On other operating systems, it may be called qbics-mac-cpu or qbics-win-cpu, etc.

All available versions of Qbics are:

Name

Version

qbics-linux-cpu

CPU version on Linux (OpenMP parallelized)

qbics-linux-gpu

GPU version on Linux (OpenMP parallelized)

qbics-linux-cpu-mpi

MPI parallelized CPU version on Linux (OpenMP parallelized)

qbics-mac-cpu

CPU version on macOS (OpenMP parallelized)

qbics-win-cpu

CPU version on Windows (OpenMP parallelized)

You can run Qbics by using absolute path. On Windows, assume you put qbics in D:\software, then:

$ D:\software\qbics\qbics-win-cpu water.inp > water.out

On Linux or macOS, assume you put qbics in /home/zhang, then:

$ /home/zhang/qbics/qbics-linux-cpu water.inp > water.out

Of course, you can also put D:\software\qbics or /opt/qbics to PATH variable so you need not to type absolute path, but this is not mandated.

You do NOT need to set other environment variables, since Qbics can automatically detect it absolute path and use this to locate paths like basis or pseudopotential.

GPU Version

The GPU version of Qbics is designed to run on NVIDIA GPUs with CUDA support. To use the GPU version, ensure that you have the appropriate NVIDIA drivers and CUDA toolkit for your hardware installed on your system for your.

MPI Version

The MPI version of Qbics is designed to run on multi-node clusters. Ensure that you have an MPI implementation (like OpenMPI or MPICH) installed on your system. Such MPI implementation must be the same version as the one used to compile Qbics.