Macs in Chemistry

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IGMPlot release 2.4

 

The new IGMPlot release 2.4, is available for download at http://igmplot.univ-reims.fr . It provides chemists with a visual analysis of covalent and non-covalent interactions

Detailed installation notes are in the documentation (page 5).

IGMPlot is written in C++. It has been installed and tested on several platforms: computational centers (linux), MacOS, Windows10, and several compilers and versions (GNU, Intel, PGI), it can be compiled with or without OpenMP support

On MacOs machines, a sequential version of IGMPlot can be obtained with the Clang compiler. In the Makefile choose the options:

  • CppCompilerFamily=GNU
  • CppCompilerVersion=5andabove o OpenMP=NO
  • CC=g++

On MacOS machines, to leverage OpenMP multicore execution, you must install a gcc (g++) version different from the one provided within the compiler front end “Clang” which until now has not built-in support for OpenMP. You might install gcc with the command: ‘brew install gcc -- without-multilib’ (see for instance https://stackoverflow.com/questions/35134681/installing- openmp-on-mac-os-x-10-11). This way, the compiler might be installed somewhere like /usr/local/Cellar/gcc/7.1.0/bin/g++-7. In this example, make sure the g++-7 command be available with your PATH and adjust the IGMPlot makefile accordingly (changing the g++ command with g++-7 for instance).

This link might also be useful OpenMP under MacOSX.

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