I have UHD graphics 620 integrated in my system can it support gromacs
Hi!
Yes, it is supported; but since it is a low-end integrated GPU, don’t expect huge performance benefits. You can refer to our Installation guide to find the compilation options: https://manual.gromacs.org/documentation/current/install-guide/index.html#sycl-gpu-acceleration-for-intel-gpus
Thanks for helping me do i have to run only those 2 command to sync gpu and i have seen my gpu in task manager its shared gpu memory and memory is same 11.9 GB is it good or not as you have said its not support huge performance
after giving command
cmake … -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DGMX_GPU=SYCL
one error occured
and after that to install mpi-cxx i have given command
sudo apt install mpich
and again runned the command now it shows this error
can you please help me
Memory is usually not an issue for typical molecular dynamic runs. The problem with UHD 620 is simply that it is an integrated GPU with pretty low computational power.
Also, keep in mind that there is an overhead when using GPU, so the overall performance is not just arithmetically adding CPU and GPU performance, things are more complicated. Getting good performance from mdrun has a section about the fine details of how GPU offloading works in GROMACS.
Just for your information. MPI has nothing to do with the error (it is not needed for a typical laptop use). This was just a status message. No harm in installing it.
The message “icx is not a full path and was not found in the PATH” is the main problem here.
What you need is to install Intel oneAPI toolkit. After installing, don’t forget to configure your environment variables by running source /opt/intel/oneapi/setvars.sh.