Below are steps for compiling GROMACS 2016 on ikt:
(1) put below lines in your ikt .bashrc
alias icpc="icpc -std=c++11"
alias icc="icc -std=c++11"
(2) logout of all ikt terminals
(3) login to ikt
(4) get an interactive build node:
srun -p build --time=2:00:00 --mem=10G --pty /bin/bash
(5) source /opt/rh/devtoolset-2/enable
(6) module load icc_17-impi_2017
(7) compile GROMACS 2016
gromacs has two levels of parallelism: OpenMP and MPI. If you use both levels then gromacs will require (number MPI processes) x (number of openmp threads) cores. Hence the CPU and memory on a node can get overloaded. In order to avoid this overloading of the node, you can turn off the OpenMP parallelism and reduce the grid size.