All tests reported bellow are performed by using Intel Parallel Studio XE 2019 Update 4. I presume you may achieve the same positive results using older versions of the Intel Compilers package.
Notes on CentOS 7: You have to install the SCL repository and EPEL (that are MANDATORY requirements you cannot skip):
$ sudo yum install centos-release-scl centos-release-scl-rh epel-release
Then, using the new repositories, install dvetoolset-8 and cmake3:
$ sudo yum install devtoolset-8 cmake3
In the bash session, where the compilation process will take place, execute:
$ scl enable devtoolset-8 bash
To install the CUDA latest compiler and libraries, you might use the procedure described in my previous posts. The latest version of CUDA is 10.2. Once all the pre-requisites are satisfied, download the GROMACS 2019.5 source code tarball, unpack it, create a folder named "build" inside the source tree, enter it, load the Intel Compilers variables, then the SCL environment and run the compilation and installation process:
$ mkdir ~/build $ cd build $ wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-2019.5.tar.gz $ tar xvf gromacs-2019.5.tar.gz $ cd gromacs-2019.5 $ mkdir build $ cd build $ source /opt/intel/compilers_and_libraries/linux/bin/compilervars.sh intel64 $ CC=icc CXX=icpc CFLAGS="-xHost" CXXFLAGS="-xHost" cmake3 .. -DCMAKE_INSTALL_PREFIX=/usr/local/appstack/gromacs-2019.5-icc -DGMX_MPI=OFF -DGMX_BUILD_OWN_FFTW=OFF -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DGMX_FFT_LIBRARY=mkl $ make -j6 install
The product of the compilation will be installed in /usr/local/appstack/gromacs-2019.5-icc. You might change that destination by set another value to -DCMAKE_INSTALL_PREFIX.
