Installation on Your Computer

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 for the OpenACC directives is mandatory. Due to its limitation, the GPU code is unavailable on macOS. No effort has been spared on building the code for Windows yet.

For Linux, we need:

  • A GNU or Intel Fortran compiler;

  • A recent C++ compiler that supports C++11 syntax;

  • PGI for OpenACC.

Libraries

  • Prebuilt FFTW libraries are required for

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Build the Canonical Tinker

Build Tinker GPU