MDSTRESS-LIB

Table of Contents

• MDSTRESS-LIB
  • Basic information
  • Tested on (Requirements)
  • Installation
    • References

Basic information

• Official Website: https://www.mdstress.org/index.php/mdstresslib/
• Downloads page: https://www.mdstress.org/index.php/downloads/
• Installed on: APOLO II

Tested on (Requirements)

• OS base: CentOS (x86_64) \(\boldsymbol{\ge}\) 8

• Dependencies to run mdstress-lib:

  • fftw
  • lapack

Installation

For the installation process we’ll follow the guide on the gromacs documentation [1]

1. First of all, we need to load the following modules for the compilation

   $ module load fftw/3.3.5_intel_impi-2017_update-1
   $ module load cmake/3.7.1
   $ module load lapack/3.6.1_gcc-4.9.4
   

2. Then download the tar.gz file and unpack it

   $ wget --trust-server-name https://www.mdstress.org/index.php/download_file/view/50/173/
   $ tar -xzvf mdstress-library-12282019.tar.gz
   $ cd mdstress-library
   

3. Then we need to create a directory named “built”, and then we run the cmake tool

   $ mkdir build
   $ cd build
   $ ccmake ../
   

4. The interface of cmake will appear and you have to edit a few things

   

   • Then press c to configure
   • Set CMAKE_INSTALL_PREFIX to the installation dir
   • Press c again and the it will appear the option to press g, press it and do make and make install

References

[1]	Gromacs documentation, retrieved on May 18, 2020 from https://www.mdstress.org/index.php/documentation/

Author:Manuela Herrera-López