Gromacs-2020.6 and Plumed-2.7.2 with Intel-2019

Install Plumed-2.7.2

Plumed-2.7.2 can be installed in a similar fashion as Compiling plumed-2.6.4 with Intel 2019

Download and unpack Gromacs-2020.6

% wget https://ftp.gromacs.org/gromacs/gromacs-2020.6.tar.gz
% tar -zxvf gromacs-2020.6.tar.gz
% cd gromacs-2020.6

Plumed Gromacs-2020.6

% plumed patch -p
PLUMED patching tool

1) gromacs-2019.6   4) gromacs-4.5.7    7) namd-2.14
2) gromacs-2020.6   5) namd-2.12        8) qespresso-5.0.2
3) gromacs-2021     6) namd-2.13        9) qespresso-6.2
Choose the best matching code/version:2

Compile Gromacs as according to Compiling Gromacs-2019.3 with Intel 2018 MKL and AVX-512

References:

  1. Compiling plumed-2.6.4 with Intel 2019
  2. Compiling Gromacs-2019.3 with Intel 2018 MKL and AVX-512
  3. Install Gromacs-2016.3 and Plumed-2.3.3

Compiling plumed-2.6.4 with Intel 2019

PLUMED is a plugin that works with a large number of molecular dynamics codes (Codes interfaced with PLUMED ). It can be used to analyze features of the dynamics on-the-fly or to perform a wide variety of free energy methods. PLUMED can also work as a Command Line Tools to perform analysis on trajectories saved in most of the existing formats.

The Installation guide can be found Plumed Installation

Step 1: Source the Intel Compiler Environments. At least MKL, Compilers and MPI Environments should be

% source /usr/local/intel/2019u5/mkl/bin/mklvars.sh intel64
% source /usr/local/intel/2019u5/compilers_and_libraries/linux/bin/compilervars.sh intel64
% source /usr/local/intel/2019u5/impi/2019.5.281/intel64/bin/mpivars.sh intel64

Step 2: Download and Untar the Plumed Codes. For Plumed-2.8.4, you can download from https://github.com/plumed/plumed2/releases/tag/v2.6.4

Step 3: Compile the Codes.

% ./configure --prefix=/usr/local/plumed2-2.6.4_i2019 CC=mpiicc CXX=mpiicpc CXXFLAGS=-O3 --enable-mpi --disable-xdrfile LDFLAGS=-L/usr/local/intel/2019u5/mkl/lib/intel64  CPPFLAGS=-I/usr/local/intel/2019u5/mkl/include
% make -j 4
% make install