Installation of GROMACS on a intel Arc A750 GPUs

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1

GROMACS version: 2025.4
GROMACS modification: No
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Hello.. I tried to install GROMACS on a intel arc a750 GPU. I followed the instructions as given in SYCL GPU acceleration with command

cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DGMX_GPU=SYCL -DGMX_FFT_LIBRARY=mkl.

and also given at the documentation in GROMACS website - https://manual.gromacs.org/2024.3/install-guide/index.html#sycl-gpu-acceleration-for-intel-gpus with command

cmake .. -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx
-DGMX_GPU=SYCL -DGMX_SYCL=DPCPP

However, every time I tried make command it shows me errors

fatal error: too many errors emitted, stopping now [-ferror-limit=]
20 errors generated.
make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/build.make:3639: src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/sycl/nbnxm_gpu_buffer_ops_internal_sycl.cpp.o] Error 1
make[1]: *** [CMakeFiles/Makefile2:4434: src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
make: *** [Makefile:166: all] Error 2

Do anyone know how can I fix that?

2

Hi!

Could you share the full log? The message you posted does not contain the errors themselves, making it hard to guess what actually goes wrong.

Which OS and which version of oneAPI toolkit are you using (icpx --version)?

Note: -DGMX_BUILD_OWN_FFTW=ON should not be necessary, since you’re anyway (correctly) using MKL, not FFTW. Not harmful, but useless.

3

Sorry! it was false positive. I renamed the folder after I had configured. Even if I run make clean and remove all the build files, I think it persisted somehow. I had to create new folder and run it again and it worked fine with no error.

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