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 **: 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 **: 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 **: Specify gpu architecture. Applicable for cuda and cudampi 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. Experimental. *Last updated by Madu Manathunga on 03/09/2022.*