Prerequisites
GCC-6.5 Compilers and associates libraries
m4-1.4.18
mpfr-3.1.4
cmake-3.15.1
gmp-6.1.0
mpc-1.0.3
Intel Compilers and Prerequisites
source /usr/local/intel/2018u3/bin/compilervars.sh intel64 source /usr/local/intel/2018u3/impi/2018.3.222/bin64/mpivars.sh intel64 source /usr/local/intel/2018u3/mkl/bin/mklvars.sh intel64 source /usr/local/intel/2018u3/parallel_studio_xe_2018/bin/psxevars.sh intel64 MKLROOT=/usr/local/intel/2018u3/mkl
Create a setup file
touch gromacs_gpgpu.sh
Put the following into the gromacs_cpu.sh
CC=mpicc CXX=mpicxx cmake .. -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DGMX_MPI=on -DGMX_FFT_LIBRARY=mkl -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-2019.3_intel18_mkl_cuda10.1 -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_C_FLAGS:STRING="-cc=icc -O3 -xHost -ip" -DCMAKE_CXX_FLAGS:STRING="-cxx=icpc -O3 -xHost -ip -I/usr/local/intel/2018u3/compilers_and_libraries_2018.3.222/linux/mpi/intel64/include/" -DGMX_GPU=on -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-10.1 -DCMAKE_BUILD_TYPE=Release -DCUDA_HOST_COMPILER:FILEPATH=/usr/local/intel/2018u3/compilers_and_libraries_2018.3.222/linux/bin/intel64/icpc
./gromacs_gpgpu.sh
make
make install
Testing and Verification
$ source /your/installation/prefix/here/bin/GMXRC ./gmxtest.pl all -np 2