# GROMACS SYCL for Intel GPU support **URL:** \ **Category:** User discussions\ **Tags:** mdrun, gpu, installation\ **Created:** [July 23, 2024, 8:52am UTC](https://gromacs.bioexcel.eu/t/gromacs-sycl-for-intel-gpu-support/9715 "2024-07-23T08:52:11Z")\ **Posts on this page:** 5\ **Page:** 1
**Author:** ![UserMIR1](https://avatars.discourse-cdn.com/v4/letter/u/35a633/32.png) [@UserMIR1](https://gromacs.bioexcel.eu/u/UserMIR1)\ **Post date:** [July 23, 2024, 8:52am UTC](https://gromacs.bioexcel.eu/t/gromacs-sycl-for-intel-gpu-support/9715/1 "2024-07-23T08:52:11Z")
GROMACS version:2024.2 GROMACS modification: Yes/No I recently installed GROMACS with SYCL GPU acceleration for Intel GPUs (UHD graphics 620). I was wondering, is there a command I need to input to run MD simulations using GPU support? ![Screenshot 2024-07-23 114250](https://europe1.discourse-cdn.com/flex017/uploads/bioexcel1/original/2X/8/8b5f53c727aea1d2cbca1da48239f79c6f8c6d42.png) ---
**Author:** ![al42and](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/al42and/32/1393_2.png) [@al42and](https://gromacs.bioexcel.eu/u/al42and)\ **Post date:** [July 23, 2024, 4:01pm UTC](https://gromacs.bioexcel.eu/t/gromacs-sycl-for-intel-gpu-support/9715/2 "2024-07-23T16:01:12Z")
Hi! GROMACS should use the GPU automatically when possible (if drivers are installed: can be checked by running `sycl-ls`). You can look at the `gmx mdrun` output to make sure GPU offload is used: you should see something like the following: ```auto 1 GPU selected for this run. Mapping of GPU IDs to the 1 GPU task in the 1 rank on this node: PP:0 PP tasks will do (non-perturbed) short-ranged interactions on the GPU ``` You can see how to control which parts are offloaded to the GPU in the [user guide](https://manual.gromacs.org/2024.2/user-guide/mdrun-performance.html#running-mdrun-with-gpus). You might get better performance by setting `-nb gpu -pme cpu` to force PME computation back to the CPU (it prefers GPU by default), since your integrated GPU is not very powerful. ---
**Author:** ![UserMIR1](https://avatars.discourse-cdn.com/v4/letter/u/35a633/32.png) [@UserMIR1](https://gromacs.bioexcel.eu/u/UserMIR1)\ **Post date:** [July 23, 2024, 5:15pm UTC](https://gromacs.bioexcel.eu/t/gromacs-sycl-for-intel-gpu-support/9715/3 "2024-07-23T17:15:24Z")
Good Day. Thank you for the response. I did my MD simulation in the oneAPI environment. Upon running sycl -ls, I got the following: [opencl:cpu][opencl:0] Intel(R) OpenCL, Intel(R) Core™ i5-8250U CPU @ 1.60GHz OpenCL 3.0 (Build 0) [2024.18.6.0.02\_160000] However when running the MD simulation, the md.log file seems to indicate that there is no compatible GPU. GROMACS: gmx mdrun, version 2024.2 Executable: /usr/local/bin/gmx Data prefix: /usr/local Working dir: /mnt/c/Users/HP/Documents/gromacs Process ID: 451 Command line: gmx mdrun -deffnm md\_0\_10 -v GROMACS version: 2024.2 Precision: mixed Memory model: 64 bit MPI library: thread\_mpi OpenMP support: enabled (GMX\_OPENMP\_MAX\_THREADS = 128) GPU support: SYCL (DPCPP) NBNxM GPU setup: super-cluster 2x2x2 / cluster 4 SIMD instructions: AVX2\_256 CPU FFT library: Intel MKL version 2024.0.2 Build 20240605 GPU FFT library: Intel MKL version 2024.0.2 Build 20240605 Multi-GPU FFT: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /opt/intel/oneapi/compiler/2024.2/bin/icx IntelLLVM 2024.2.0 C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers C++ compiler: /opt/intel/oneapi/compiler/2024.2/bin/icpx IntelLLVM 2024.2.0 C++ compiler flags: -mavx2 -mfma -Wno-reserved-identifier -Wno-missing-field-initializers -Wno-pass-failed -Weverything -Wno-c++98-compat -Wno-c++98-compat-pedantic -Wno-source-uses-openmp -Wno-c++17-extensions -Wno-documentation-unknown-command -Wno-covered-switch-default -Wno-switch-enum -Wno-switch-default -Wno-extra-semi-stmt -Wno-weak-vtables -Wno-shadow -Wno-padded -Wno-reserved-id-macro -Wno-double-promotion -Wno-exit-time-destructors -Wno-global-constructors -Wno-documentation -Wno-format-nonliteral -Wno-used-but-marked-unused -Wno-float-equal -Wno-cuda-compat -Wno-conditional-uninitialized -Wno-conversion -Wno-disabled-macro-expansion -Wno-unused-macros -Wno-unsafe-buffer-usage -Wno-cast-function-type-strict -fiopenmp BLAS library: Intel MKL version 2024.0.2 Build 20240605 LAPACK library: Intel MKL version 2024.0.2 Build 20240605 SYCL compiler flags: -fsycl -fsycl-device-code-split=per\_kernel -ffast-math -Wno-incorrect-sub-group-size -DSYCL2020\_DISABLE\_DEPRECATION\_WARNINGS SYCL linker flags: -fsycl -fsycl-device-code-split=per\_kernel SYCL DPC++ version: 20240602 (libsycl 7.2.0) Running on 1 node with total 4 cores, 8 processing units, 0 compatible GPUs Hardware detected on host DESKTOP-PBXXXXX: CPU info: Vendor: Intel Brand: Intel(R) Core™ i5-8250U CPU @ 1.60GHz Family: 6 Model: 142 Stepping: 10 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [0 1] [2 3] [4 5] [6 7] CPU limit set by OS: -1 Recommended max number of threads: 8 Does this mean that the somehow the integrated GPU is in use but is not indicated explicitly ? ---
**Author:** ![al42and](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/al42and/32/1393_2.png) [@al42and](https://gromacs.bioexcel.eu/u/al42and)\ **Post date:** [July 23, 2024, 6:21pm UTC](https://gromacs.bioexcel.eu/t/gromacs-sycl-for-intel-gpu-support/9715/4 "2024-07-23T18:21:21Z")
> [@UserMIR1](#): > > Upon running sycl -ls, I got the following: > [opencl:cpu][opencl:0] Intel(R) OpenCL, Intel(R) Core™ i5-8250U CPU @ 1.60GHz OpenCL 3.0 (Build 0) [2024.18.6.0.02\_160000] This only detects CPU, no GPU (while it is integrated in the same physical package, it is a separate OpenCL device). Looks like you need to install the GPU OpenCL runtime; on Ubuntu, it’s `sudo apt install intel-opencl-icd`. If all works well, you should have both CPU and GPU, like this: ```console $ sycl-ls [opencl:cpu][opencl:0] Intel(R) OpenCL, Intel(R) Core(TM) i5-6600 CPU @ 3.30GHz OpenCL 3.0 (Build 0) [2024.18.6.0.02_160000] [opencl:gpu][opencl:1] Intel(R) OpenCL Graphics, Intel(R) HD Graphics 530 OpenCL 3.0 NEO [23.43.27642.18] ``` And then GROMACS would show the GPU in the hardware section of the log: ```plaintext CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i5-6600 CPU @ 3.30GHz Family: 6 Model: 94 Stepping: 3 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [0] [1] [2] [3] CPU limit set by OS: -1 Recommended max number of threads: 4 GPU info: Number of GPUs detected: 1 #0: name: Intel(R) HD Graphics 530, vendor: Intel(R) Corporation, device version: OpenCL 3.0 NEO , status: compatible ``` ---
**Author:** ![UserMIR1](https://avatars.discourse-cdn.com/v4/letter/u/35a633/32.png) [@UserMIR1](https://gromacs.bioexcel.eu/u/UserMIR1)\ **Post date:** [July 26, 2024, 12:11pm UTC](https://gromacs.bioexcel.eu/t/gromacs-sycl-for-intel-gpu-support/9715/5 "2024-07-26T12:11:53Z")
Thank you very much. I now GROMACS with GPU support.