Configure Script Options

This page gives a summary of options available in QUICK configure script.

General

  • –serial: Builds a serial version. (Default)

  • –debug: Compiles debug version.

  • –debug-time: Compiles a debug version that reports more information on timing.

  • –ncores <ncore>: Specify the number of cores to be used in compilation. If unspecified, QUICK will attempt to automatically detect the number of cores in your system.

  • –verbose: Enable full compilation output.

  • –help: Prints help.

External library control

  • –prefix <dir>: User specified installation directory.

  • –shared: Build shared object libraries.

  • –amber: Install QUICK executables and libaries into AMBER. Requires specifying AMBER home directory as prefix.

  • –lapack: Use matrix diagonalizer from LAPACK. BLASROOT environment variable must be set with the correct blas installation path. This path must contain lib and include directories.

  • –mkl: Use matrix diagonalizer from MKL. MKLROOT environment variable must be set with the correct mkl installation path. This path must contain lib and include directories.

  • –mirp: Use Boys function for ERI calculations from mirp library. MIRP_HOME and MIRP_DEP_HOME environment variables must be set to mirp and dependency installation directories. These paths must contain lib and include directories.

Parallel versions

  • –mpi: Compiles MPI parallel version.

  • –cuda: Builds GPU version that utilizes a single NVIDIA GPU.

  • –cudampi: Builds multi-GPU version that utilizes multiple NVIDIA GPUs.

  • –arch <kepler|maxwell|pascal|volta|turing|ampere>: Specify gpu architecture. Applicable for CUDA and MPI+CUDA versions only. If unspecified, QUICK will be compiled for several architectures based on the CUDA toolkit version.

  • –enablef: Enables the compilation of time consuming F functions in the ERI code of cuda version. NOTE: The current version of the F function code takes very long to compile (hours) and requires a large amount of RAM. Work is planned to optimize this in future releases.

  • -DCMAKE_BUILD_TYPE=<Debug|Release>: Controls whether to build debug or release versions.

Last updated by Madu Manathunga on 03/09/2022.