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Prerequisites

Hardware

A relatively recent NVIDIA GPU is mandatory for the GPU code. The oldest NVIDIA GPU Tinker9 has been tested on is GeForce GTX 675MX (compute capability 3.0).

Operating Systems and Compilers

OS and Toolchain Version
OS Linux, WSL2, macOS <= 10.13
CMake >= 3.18
Fortran GNU or Intel
C++ [a]
CUDA/nvcc [b]
OpenACC/NVHPC/PGI [c]
  • [a] Recent C++ compiler that supports C++11 syntax.
  • [b] GPU code only. Version >= 9.0.
  • [c] Optional for the GPU code. A recent NVIDIA HPC SDK is preferred.
  • [d] We have successfully built Tinker9 on Windows WSL2 Ubuntu with CUDA 11.0 and NVHPC 20.9. Please check this link for more details.

Using NVIDIA HPC SDK on Clusters

Prior to rebranding, the current NVIDIA HPC SDK was known as the PGI compiler suite. During Jan. 2020 we 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. Without root privilege on the cluster, we 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 \
-d /dir_for_new_config -x

then added export PGI_LOCALRC=/dir_for_new_config/localrc to my bash resource file.

(Updated in Apr. 2021)

Compilers with the new brand name NVHPC now have a different directory structure. The new command will look like

makelocalrc $NVHPC/Linux_x86_64/2020/compilers \
-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 \
-d /dir_for_new_config -x

then add export NVLOCALRC=/dir_for_new_config/localrc to the shell 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.

  • Doxygen: to generate developer guides.

  • Sphinx: to generate user manual.

    • PDF version also depends on TeX.
python3 -m venv env-tinker9doc
source env-tinker9doc/bin/activate
pip3 install -r path_to/doc/manual/requirements.txt