GROMACS version:2023.3
GROMACS modification: Yes/No
Please help ,
when i do gmx_mpi
rocm is installed
clinfo
when i did minimization with cpu mpi are shown
please help me i am in one week just for the configuration
clinfo
Hi!
According to your clinfo output, you have gfx1010 GPU with RDNA architecture, which is not supported with OpenCL in GROMACS.
If you want to run GROMACS on this GPU, you need to use the SYCL backend: https://manual.gromacs.org/2023.3/install-guide/index.html#sycl-gpu-acceleration-for-amd-gpus.
–
Best,
Andrey
I re-install it with hipsycl and when i do gmx – versions i got gpu disabled
i install it like the tutoreils
tar xfz gromacs-2023.3.tar.gz
cd gromacs-2023.3
mkdir build
cd build
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
export LD_LIBRARY_PATH=/snap/core22/858/usr/lib/x86_64-linux-gnu/:$LD_LIBRARY_PATH
cmake … -DLLVM_DIR=/opt/rocm-5.7.0/llvm/lib/cmake/llvm/ -DCMAKE_C_COMPILER=/opt/rocm-5.7.0/llvm/bin/clang -DCMAKE_CXX_COMPILER=/usr/bin/g++ -DCXX_STANDARD_LIBRARIES=“-stdlib=libstdc++ -L/snap/core22/858/usr/lib/x86_64-linux-gnu/”
and when i do this command
DGMX_GPU=SYCL -DGMX_SYCL_HIPSYCL=ON -DHIPSYCL_TARGETS=‘hip:gfx1010’ i got error
please help
This is not a separate command. This should be the part of the CMake command. Since -DGMX_GPU=SYCL was not part of your cmake call, GROMACS was build without GPU support, as you can see in gmx --version output.
Which tutorial are you using? You have a very strange mix of flags, which would not work together. E.g., -DCMAKE_C_COMPILER=/opt/rocm-5.7.0/llvm/bin/clang -DCMAKE_CXX_COMPILER=/usr/bin/g++ already is not a supported combination, one should not mix clang and g++. And you seem to also use libstdc++ from a snap package, which should not be needed on a recent Ubuntu machine (assuming that’s what you use).
Have you tried following the manual, and (after installing hipSYCL and making sure hipsycl-info shows the GPU), build GROMACS with
cmake .. -DCMAKE_C_COMPILER=/opt/rocm-5.7.0/llvm/bin/clang \
-DCMAKE_CXX_COMPILER=/opt/rocm-5.7.0/llvm/bin/clang++ \
-DGMX_GPU=SYCL -DGMX_SYCL_HIPSYCL=ON -DHIPSYCL_TARGETS='hip:gfx1010'
i had reinstall it it and when i do how you tell me its show
cmake … -DCMAKE_C_COMPILER=/opt/rocm-5.7.0/llvm/bin/clang
-DCMAKE_CXX_COMPILER=/opt/rocm-5.7.0/llvm/bin/clang++
-DGMX_GPU=SYCL -DGMX_SYCL_HIPSYCL=ON -DHIPSYCL_TARGETS=‘hip:gfx1010’
CMake Deprecation Warning at /usr/local/lib/cmake/hipSYCL/hipsycl-config.cmake:27 (message):
find_package(hipSYCL) is deprecated. Use find_package(AdaptiveCpp)
instead. For this, you may have to set
-DAdaptiveCpp_DIR=/install/prefix/lib/cmake/AdaptiveCpp. Additionally,
replace -DHIPSYCL_* cmake arguments with -DACPP_*
Call Stack (most recent call first):
cmake/gmxManageSYCL.cmake:88 (find_package)
CMakeLists.txt:667 (include)
– Checking for valid hipSYCL compiler
CMake Deprecation Warning at /usr/local/lib/cmake/hipSYCL/hipsycl-config.cmake:27 (message):
find_package(hipSYCL) is deprecated. Use find_package(AdaptiveCpp)
instead. For this, you may have to set
-DAdaptiveCpp_DIR=/install/prefix/lib/cmake/AdaptiveCpp. Additionally,
replace -DHIPSYCL_* cmake arguments with -DACPP_*
Call Stack (most recent call first):
/home/ben/gromacs-2023.3/cmake/HipSyclTest/CMakeLists.txt:36 (find_package)
CMake Error at cmake/gmxManageSYCL.cmake:117 (message):
hipSYCL compiler not working:
Change Dir: /home/ben/gromacs-2023.3/build/CMakeTmpHipSyclTest
Run Build Command(s):/usr/bin/gmake -f Makefile && [ 50%] Building CXX
object CMakeFiles/HipSyclTest.dir/main.cpp.o
error: unable to load plugin ‘/usr/local/bin/…/lib/libacpp-clang.so’:
‘/usr/local/bin/…/lib/libacpp-clang.so: undefined symbol:
_ZTIN4llvm2cl18GenericOptionValueE’
acpp warning: No optimization flag was given, optimizations are disabled by
default. Performance may be degraded. Compile with e.g. -O2/-O3 to
enable optimizations.
gmake[2]: *** [CMakeFiles/HipSyclTest.dir/build.make:78 :
CMakeFiles/HipSyclTest.dir/main.cpp.o] Erreur 1
gmake[1]: *** [CMakeFiles/Makefile2:83 : CMakeFiles/HipSyclTest.dir/all]
Erreur 2
gmake: *** [Makefile:91 : all] Erreur 2
Call Stack (most recent call first):
CMakeLists.txt:667 (include)
– Configuring incomplete, errors occurred!
See also “/home/ben/gromacs-2023.3/build/CMakeFiles/CMakeOutput.log”.
See also “/home/ben/gromacs-2023.3/build/CMakeFiles/CMakeError.log”.
error: unable to load plugin ‘/usr/local/bin/…/lib/libacpp-clang.so’:
‘/usr/local/bin/…/lib/libacpp-clang.so: undefined symbol:
_ZTIN4llvm2cl18GenericOptionValueE’
It looks your hipSYCL/AdaptiveCpp installation is not functional.
How did you configure it? Specifically, did you set CMAKE_CXX_COMPILER and LLVM_DIR explicitly as detailed in the installation guide?
Did you check that acpp-info runs and detects your GPU?