Tag: hipSYCL

Installation with GPU – User discussions

GROMACS version: 2023.3GROMACS modification: Yes/NoHere post your question Im trying to install gromacs with SYCL GPU suport using $ cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=SYCL -DGMX_SYCL_HIPSYCL=on but I got the error CMake Error at cmake/gmxManageSYCL.cmake:77 (message):HipSYCL build requires Clang compiler, but GNU is usedCall Stack (most recent call first):CMakeLists.txt:667 (include) and…

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hipSYCL Error when running with multiple MPIs – User discussions

GROMACS version: 2023.2GROMACS modification: No Hi,I am running some simulations in GROMACS using GPU and CPU. the system has 8 GPUs and I use 1 node of CPU with 128 CPU cores. The simulations run with no problem when using single MPI. But when I try to use multiple MPIs…

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GROMACS and LUMI Supercomputer Transform Molecular Dynamics Simulations with AMD MI250X GPUs

June 15, 2023 — The main computing power of the LUMI supercomputer comes from its hefty GPU partition, LUMI-G, composed of 10 240 AMD MI250X graphics processing units. The high performance of these latest generation accelerators has already been proven for use cases such as natural language processing and astrophysical hydrodynamics, but…

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Efficient molecular dynamics simulations on LUMI

The main computing power of the LUMI supercomputer comes from its hefty GPU partition, LUMI-G, composed of 10 240 AMD MI250X graphics processing units. The high performance of these latest generation accelerators has already been proven for use cases such as natural language processing and astrophysical hydrodynamics, but how does…

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GROMACS 2023.1 release notes – GROMACS 2023.1 documentation

This version was released on April 21st, 2023. These release notes document the changes that have taken place in GROMACS since the previous 2023 version, to fix known issues. It also incorporates all fixes made in version 2022.5 and earlier, which you can find described in the Release notes. Fixes…

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Performance improvements – GROMACS 2023 documentation

Update will run on GPU by default# The mdrun -update auto will by default map to GPU if supported. This gives a significant performance improvement with a single MPI rank. Increased default T- and P-coupling intervals# The default maximum values temperature and pressure coupling intervals have been increased from 10…

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GROMACS 2023 Released With Better SYCL For Intel / AMD / NVIDIA

GROMACS as the widely-used molecular dynamics software issued its stable v2023 release this week with improved GPU support via SYCL. Most significant to the GROMACS 2023 feature release is improving its SYCL implementation that provides production-rated support not only for Intel Arc Graphics but also AMD Radeon graphics with ROCm…

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