I have never used this one, but you can install SYCL first by following this link:

sycl/sycl/doc/GetStartedGuide.md at sycl/unified/master · triSYCL/sycl · GitHub

Then, install GMX using ccmake-gui and for GPU support/accelerator, you can point to the install location. Finally, before installing, just run the test sets provided by GMX to check if it has installed correctly.

This is simple, and you should get accustomed to it as you may need to tweak other settings as well.

I can't find the link that you provide for SYCL installation.

https://github.com/triSYCL/sycl/blob/sycl/unified/master/sycl/doc/GetStartedGuide.md

try this one.

It didn't work with that, but I got a solution. I'll put the steps here in case anyone faces the same problem since there is no tutorial for that.

After many attempts I managed to find a solution. Below I leave a step by step guide, in case anyone faces the same problem to install gromacs with Intel GPU support, since there is no detailed tutorial for this.

# STEP 1: INSTALL INTEL ONE API BASE TOOLKIT

$ cd ~

sudo apt-get install libnotify4 xdg-utils libxcb-dri3-0 libgbm1 libnss3 libgtk-3-0 libatspi2.0-0 g++

sudo apt -y install ncurses-term

$ cd ~/Downloads

wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/163da6e4-56eb-4948-aba3-debcec61c064/l_BaseKit_p_2024.0.1.46_offline.sh

sudo sh ./l_BaseKit_p_2024.0.1.46_offline.sh

# STEP 2: GET NEO DRIVER (https://github.com/intel/compute-runtime/releases)

$ sudo apt install ocl-icd-libopencl1

$ cd ~/Downloads

mkdir neo

cd neo

wget https://github.com/intel/intel-graphics-compiler/releases/download/igc-1.0.15136.4/intel-igc-core_1.0.15136.4_amd64.deb

wget https://github.com/intel/intel-graphics-compiler/releases/download/igc-1.0.15136.4/intel-igc-opencl_1.0.15136.4_amd64.deb

wget https://github.com/intel/compute-runtime/releases/download/23.35.27191.9/intel-level-zero-gpu-dbgsym_1.3.27191.9_amd64.ddeb

wget https://github.com/intel/compute-runtime/releases/download/23.35.27191.9/intel-level-zero-gpu_1.3.27191.9_amd64.deb

wget https://github.com/intel/compute-runtime/releases/download/23.35.27191.9/intel-opencl-icd-dbgsym_23.35.27191.9_amd64.ddeb

wget https://github.com/intel/compute-runtime/releases/download/23.35.27191.9/intel-opencl-icd_23.35.27191.9_amd64.deb

wget https://github.com/intel/compute-runtime/releases/download/23.35.27191.9/libigdgmm12_22.3.11.ci17747749_amd64.deb

$ wget https://github.com/intel/compute-runtime/releases/download/23.35.27191.9/ww35.sum

sha256sum -c ww35.sum

$ sudo dpkg -i *.deb

# STEP 3: CLONE SYCL FROM SYCL-ACADEMY ON GITHUB

# cd ~/

sudo git clone --recurse-submodules https://github.com/codeplaysoftware/syclacademy.git

# STEP 4: GET GROMACS INSTALLATION FILES

$ cd ~/Downloads

wget ftp://ftp.gromacs.org/gromacs/gromacs-2023.3.tar.gz

tar xfz gromacs-2023.3.tar.gz

cd gromacs-2023.3

mkdir build

cd build

# STEP 5: COPY THE FILES 'source.cpp' AND 'solucion.cpp' (FROM Exercise_01_Compiling_with_SYCL) AND 'catch2' (FROM single_include) TO THE build DIRECTORY FOR GROMACS INSTALLATION

$ cd ~/syclacademy/External/Catch2/single_include/

cp -r catch2 ~/Downloads/gromacs-2023.3/build

cd ~/Downloads/gromacs-2023.3/build

ls

cd ~/syclacademy/Code_Exercises/Exercise_01_Compiling_with_SYCL

cp -r source.cpp ~/Downloads/gromacs-2023.3/build

cd ~/Downloads/gromacs-2023.3/build

ls

# STEP 6: EDIT THE FILE 'source.cpp', WHERE IS CHANGE TO "catch2/catch.hpp" AND SAVE

# withou exit the build directory activate the environment of one api using the following comand:

$ source /opt/intel/oneapi/setvars.sh

icpx -fsycl -I ~/syclacademy/External/Catch2/single_include -o a.out source.cpp

ls

# this should create a file called a.out in the build directory

# STEP 7: INSTALL THE REQUIRES

cd ~/

sudo apt install gcc cmake libpomp-dev hwloc libhwloc-dev

cd ~/Downloads/gromacs-2023.3/build

# STEP 8: INSTALL GROMACS

$ source /opt/intel/oneapi/setvars.sh

$ cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DGMX_GPU=SYCL -DGMX_HWLOC=ON -DCMAKE_INSTALL_PREFIX=/opt/gromacs-23

$ make -j 8

$ make check

$ sudo make install

STEP 9: TO PERFORM GROMAC SIMULATION

1. open the work directory

2. open the intel environment with: $ source /opt/intel/oneapi/setvars.sh

4. activate gromacs with: $ source /opt/gromacs-23/bin/GMXRC