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