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Prerequisites

Hardware

A relatively recent NVIDIA GPU is mandatory for the GPU code. Nothing special is needed for the CPU code.

Operating Systems and Compilers

In order to compile the GPU code, the most recent PGI compiler is preferred for the OpenACC directives. Due to its limitations, the GPU code is unavailable on macOS.

For Linux, we need:

  • GNU or Intel Fortran compiler.
  • Recent C++ compiler that supports C++11 syntax.
  • (GPU code only) PGI compiler for OpenACC and nvcc for CUDA.
  • If NVIDIA driver has been installed correctly, nvidia-smi should be available.

The PGI compilers have recently been rebranded as NVIDIA HPC SDK and we successfully built Tinker9 on Windows WSL2 Ubuntu with CUDA 11.0 and NVHPC 20.9. Please proceed to this NVIDIA webpage for more details.

More About Using PGI Compiler on the Clusters

I recently (in Jan. 2020) worked on a cluster that was still running Red Hat with gcc 4.8.5 by default without root privilege. Although several more recent gcc and PGI versions were available via the module program, the most recent PGI compiler (2019) was still configured with gcc 4.8.5 by default, which had a very bad support for C++11. Since I didn't have root privilege on the cluster, I had to use a custom localrc file by running the following command to reconfigure PGI compiler with gcc 7.4.0:

makelocalrc $PGI/linux86-64-llvm/2019 \
-gcc /usr/local/gcc-7.4.0/bin/gcc \
-gpp /usr/local/gcc-7.4.0/bin/g++ \
-g77 /usr/local/gcc-7.4.0/bin/gfortran \
-o -net > /path/to/new_config

then added export PGI_LOCALRC=/path/to/new_config to my bash resource file.

FFTW Libraries

Canonical Tinker requires FFTW libraries because by default it is compiled with OpenMP. Otherwise, Tinker will use FFTPACK. In Tinker9, the underlying libtinker.a will be compiled without OpenMP, therefore FFTW libraries are no longer mandatory for GPU code.

However, FFTW libraries are required by CPU code. Two prebuilt FFTW libraries, libfftw3 and libfftw3_threads are needed by the double precision CPU code. The other two FFTW libraries, libfftw3f and libfftw3f_threads are needed by the mixed and single precision CPU code.

Other Nonmandatory Utilities

  • ClangFormat: to format the source code.

  • Sphinx: to generate user manual.

    • PDF version also depends on TeX.
    • HTML theme from pip.

  • Doxygen: to generate developer guides.

pip install -U Sphinx
pip install 'sphinxcontrib-bibtex==1.0.0'
pip install pydata-sphinx-theme