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hi dear friends. during install gromacs on ubuntu 20.04 with cuda 11.1 i get error please guide me.
You need to provide much more information, including at least (1) the exact error and (2) your CMake command. It is also advisable to install the latest version of GROMACS (2020.4) for the best odds of compatibility.
Thanks for your response. The output of gromacs 20.04 not compatible with g_mmpbsa and so I have to install 2019 and older versions of gromacs.
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/loca/cuda
– The C compiler identification is GNU 8.4.0
– The CXX compiler identification is GNU 8.4.0
– Check for working C compiler: /usr/bin/cc
– Check for working C compiler: /usr/bin/cc – works
– Detecting C compiler ABI info
– Detecting C compiler ABI info - done
– Detecting C compile features
– Detecting C compile features - done
– Check for working CXX compiler: /usr/bin/c++
– Check for working CXX compiler: /usr/bin/c++ – works
– Detecting CXX compiler ABI info
– Detecting CXX compiler ABI info - done
– Detecting CXX compile features
– Detecting CXX compile features - done
– Looking for pthread.h
– Looking for pthread.h - found
– Performing Test CMAKE_HAVE_LIBC_PTHREAD
– Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed
– Looking for pthread_create in pthreads
– Looking for pthread_create in pthreads - not found
– Looking for pthread_create in pthread
– Looking for pthread_create in pthread - found
– Found Threads: TRUE
– Performing Test CXXFLAG_STD_CXX0X
– Performing Test CXXFLAG_STD_CXX0X - Success
– Performing Test CXX11_SUPPORTED
– Performing Test CXX11_SUPPORTED - Success
– Performing Test CXX11_STDLIB_PRESENT
– Performing Test CXX11_STDLIB_PRESENT - Success
– Looking for NVIDIA GPUs present in the system
– Number of NVIDIA GPUs detected: 1
– Could NOT find CUDA (missing: CUDA_INCLUDE_DIRS CUDA_CUDART_LIBRARY) (found suitable version “11.2”, minimum required is “7.0”)
CMake Error at cmake/gmxManageGPU.cmake:123 (message):
mdrun supports native GPU acceleration on NVIDIA hardware with compute
capability >= 3.0 (Kepler or later). This requires the NVIDIA CUDA
toolkit, which was not found. Its location can be hinted by setting the
CUDA_TOOLKIT_ROOT_DIR CMake option (does not work as an environment
variable). The typical location would be /usr/local/cuda[-version]. Note
that CPU or GPU acceleration can be selected at runtime.
1 NVIDIA GPU(s) found in the system:
GPU 0: GeForce GTX 750 Ti
Compute capability information not available, consult the NVIDIA website:
CUDA GPUs | NVIDIA Developer
Call Stack (most recent call first):
– Configuring incomplete, errors occurred!
See also “/home/proteininstitute/gromacs-2019.1/build/CMakeFiles/CMakeOutput.log”.
See also “/home/proteininstitute/gromacs-2019.1/build/CMakeFiles/CMakeError.log”.
Its output error during install gromacs 2019 on ubuntu 20.04 with cuda 11.2