Installation Guide

1. Compatible Compilers and Hardware

We have tested QUICK-20.06 with following compilers on Linux operating system.

  • Serial version
  1. GNU/4.8.5, 7.2.0 : No issue detected so far.
  2. Intel/2018.1.163 : No issue detected so far.
  • MPI version
  1. GNU/7.2.0; MVAPICH2/2.3.2; OPENMPI/3.1.4 : No issue detected so far.
  2. Intel/2018.1.163; Intelmpi/2018.1.163 : No issue detected so far.
  • CUDA version
  1. GNU/4.8.5, GNU/7.2.0; CUDA/10.1, 10.2 : No issue detected so far.
  2. Intel/2018.1.163; CUDA/10.1 : No issue detected so far.

We have tested QUICK-20.06 CUDA version on V100, TitanV, RTX2080Ti and GTX1080 GPUs. Note that our code is currently not capable of running on any Kepler type GPU or older since we are using double precision CUDA atomicAdd operators in device kernels.

2. Installation

Go to QUICK home folder and run configure script to generate the corresponding input file for Make.

For serial version installation:

./configure --serial --prefix <installdir> compiler

possible options for compiler are gnu or intel.

For MPI parallel version installation:

./configure --mpi --prefix <installdir> compiler

For CUDA version installation:

./configure --cuda --arch <micro-arch> --prefix <installdir> compiler

possible options for <micro-arch> are pascal, volta and turing.

You can configure the installtion for multiple CUDA architectures as follows.

./configure --cuda --arch <micro-arch-1> --arch <micro-arch-2> --prefix <installdir> compiler

Note that if you dont set the –arch option, QUICK will be compiled for multiple architectures based on your CUDA toolkit version. This will lead to a very time consuming compilation.

More information on configure script options can be obtained by running:

./configure --help

Once the configuration script has been successfully executed, you will have a make.in file in QUICK home directory. At this point simply run:

make

This will build the QUICK version you requested and place an executable inside QUICK_HOME/bin. All object files and libraries will be located inside QUICK_HOME/build.

Next, install QUICK using:

make install

This will copy executables, libraries and .mod files into installdir.

3. Environment Variables and Testing

Once you have installed any version of QUICK following above instructions, it is necessary to set the basis set path. In order to do so, add the following command into your .bash_profile or .bashrc.

export QUICK_BASIS=$(installdir)/basis

You can test QUICK by simply running the following command from QUICK home directory.

make test

This will run a series of test cases and inform you which tests passed or failed.

4. Uninstallation and Cleaning

To uninstall QUICK, run make uninstall from QUICK home directory.

If you want to clean a QUICK build, simply run make clean from QUICK home directory. This will remove all the object files located inside QUICK_HOME/build. For a complete removal of object files, executables, .mod files including QUICK_HOME/bin and QUICK_HOME/build directories, run make distclean.

Last updated by Madu Manathunga on 08/02/2020.