# Is it possible to install GROMACS with GPU acceleration on WSL2? **URL:** \ **Category:** User discussions\ **Created:** [January 26, 2021, 9:32pm UTC](https://gromacs.bioexcel.eu/t/is-it-possible-to-install-gromacs-with-gpu-acceleration-on-wsl2/1489 "2021-01-26T21:32:19Z")\ **Posts on this page:** 1\ **Page:** 1
**Author:** ![eenbns](https://avatars.discourse-cdn.com/v4/letter/e/f05b48/32.png) [@eenbns](https://gromacs.bioexcel.eu/u/eenbns)\ **Post date:** [January 26, 2021, 9:32pm UTC](https://gromacs.bioexcel.eu/t/is-it-possible-to-install-gromacs-with-gpu-acceleration-on-wsl2/1489/1 "2021-01-26T21:32:19Z")
GROMACS version: 2020.4 GROMACS modification: No Dear users, I’ve been trying to compile GROMACS using WSL2 to use GPU acceleration on my calculations for a week now without sucess. I have seen this topic discussed in two drafts here on the forum: [GROMACS with GPU installation on WSL2 - GROMACS user forum - GROMACS forums (bioexcel.eu)](https://gromacs.bioexcel.eu/t/gromacs-with-gpu-installation-on-wsl2/755) with no answers, except mine and, [Mdrun: CPU-only much faster than GPU accelerated (WSL2, NVidia) - GROMACS user forum - GROMACS forums (bioexcel.eu)](https://gromacs.bioexcel.eu/t/mdrun-cpu-only-much-faster-than-gpu-accelerated-wsl2-nvidia/1028) but the owner of the draft installed a dual boot and did not persue the problem. I did all the steps presented in the instructions and tested with a CUDA tester and my connection with the GPU is working, but when I try to install GROMACS, it doesn’t find my GPU. I wanted to know if it is possible to install GROMACS using WSL2 and if anyone has sucessed with it. There’s a log of my compilation user@user:/mnt/c/Users/user/Downloads/gromacs-2020.4/build$ CC=gcc CXX=g++ cmake … -DGMX\_OPENMP=ON -DGMX\_GPU=ON -DGPU\_DEPLOYMENT\_KIT\_ROOT\_DIR=/usr/local/cuda-11.0/bin/ -DGMX\_BUILD\_OWN\_FFTW=ON -DGMX\_PREFER\_STATIC\_LIBS=ON -DCMAKE\_BUILD\_TYPE=Release -DCMAKE\_INSTALL\_PREFIX=:/usr/local/ – The C compiler identification is GNU 7.5.0 – The CXX compiler identification is GNU 7.5.0 – Check for working C compiler: /usr/bin/gcc – Check for working C compiler: /usr/bin/gcc – 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/g++ – Check for working CXX compiler: /usr/bin/g++ – works – Detecting CXX compiler ABI info – Detecting CXX compiler ABI info - done – Detecting CXX compile features – Detecting CXX compile features - done **– Looking for NVIDIA GPUs present in the system** **– Could not detect NVIDIA GPUs** – Looking for pthread.h – Looking for pthread.h - found – Looking for pthread\_create – Looking for pthread\_create - not found – 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 – Found CUDA: /usr/local/cuda (found suitable version “11.0”, minimum required is “9.0”) – Found OpenMP\_C: -fopenmp (found version “4.5”) – Found OpenMP\_CXX: -fopenmp (found version “4.5”) – Found OpenMP: TRUE (found version “4.5”) – Performing Test CFLAGS\_EXCESS\_PREC – Performing Test CFLAGS\_EXCESS\_PREC - Success – Performing Test CFLAGS\_COPT – Performing Test CFLAGS\_COPT - Success – Performing Test CFLAGS\_NOINLINE – Performing Test CFLAGS\_NOINLINE - Success – Performing Test CXXFLAGS\_EXCESS\_PREC – Performing Test CXXFLAGS\_EXCESS\_PREC - Success – Performing Test CXXFLAGS\_COPT – Performing Test CXXFLAGS\_COPT - Success – Performing Test CXXFLAGS\_NOINLINE – Performing Test CXXFLAGS\_NOINLINE - Success – Looking for include file unistd.h – Looking for include file unistd.h - found – Looking for include file pwd.h – Looking for include file pwd.h - found – Looking for include file dirent.h – Looking for include file dirent.h - found – Looking for include file time.h – Looking for include file time.h - found – Looking for include file sys/time.h – Looking for include file sys/time.h - found – Looking for include file io.h – Looking for include file io.h - not found – Looking for include file sched.h – Looking for include file sched.h - found – Looking for include file xmmintrin.h – Looking for include file xmmintrin.h - found – Looking for gettimeofday – Looking for gettimeofday - found – Looking for sysconf – Looking for sysconf - found – Looking for nice – Looking for nice - found – Looking for fsync – Looking for fsync - found – Looking for \_fileno – Looking for \_fileno - not found – Looking for fileno – Looking for fileno - found – Looking for \_commit – Looking for \_commit - not found – Looking for sigaction – Looking for sigaction - found – Performing Test HAVE\_BUILTIN\_CLZ – Performing Test HAVE\_BUILTIN\_CLZ - Success – Performing Test HAVE\_BUILTIN\_CLZLL – Performing Test HAVE\_BUILTIN\_CLZLL - Success – Looking for clock\_gettime in rt – Looking for clock\_gettime in rt - found – Looking for feenableexcept in m – Looking for feenableexcept in m - found – Looking for fedisableexcept in m – Looking for fedisableexcept in m - found – Checking for sched.h GNU affinity API – Performing Test sched\_affinity\_compile – Performing Test sched\_affinity\_compile - Success – Looking for include file mm\_malloc.h – Looking for include file mm\_malloc.h - found – Looking for include file malloc.h – Looking for include file malloc.h - found – Checking for \_mm\_malloc() – Checking for \_mm\_malloc() - supported – Looking for posix\_memalign – Looking for posix\_memalign - found – Looking for memalign – Looking for memalign - not found – Check if the system is big endian – Searching 16 bit integer – Looking for sys/types.h – Looking for sys/types.h - found – Looking for stdint.h – Looking for stdint.h - found – Looking for stddef.h – Looking for stddef.h - found – Check size of unsigned short – Check size of unsigned short - done – Using unsigned short – Check if the system is big endian - little endian Searching for static libraries requested, so the GROMACS libraries will also be static (BUILD\_SHARED\_LIBS=OFF) – Looking for HWLOC – Looking for hwloc – hwloc.h not found – Looking for hwloc – lib hwloc not found – Could NOT find HWLOC (missing: HWLOC\_LIBRARIES HWLOC\_INCLUDE\_DIRS) (Required is at least version “1.5”) – Looking for C++ include pthread.h – Looking for C++ include pthread.h - found – Atomic operations found – Performing Test PTHREAD\_SETAFFINITY – Performing Test PTHREAD\_SETAFFINITY - Success – Adding work-around for issue compiling CUDA code with glibc 2.23 string.h – Check for working NVCC/C++ compiler combination with nvcc ‘/usr/local/cuda/bin/nvcc’ – Check for working NVCC/C++ compiler combination - works – Checking for GCC x86 inline asm – Checking for GCC x86 inline asm - supported – Detected build CPU vendor - AMD – Detected build CPU brand - AMD Ryzen 5 2400G with Radeon Vega Graphics – Detected build CPU family - 23 – Detected build CPU model - 17 – Detected build CPU stepping - 0 – Detected build CPU features - aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 – Enabling RDTSCP support - detected on the build host – Checking for 64-bit off\_t – Checking for 64-bit off\_t - present – Checking for fseeko/ftello – Checking for fseeko/ftello - present – Checking for SIGUSR1 – Checking for SIGUSR1 - found – Checking for pipe support – Checking for system XDR support – Checking for system XDR support - present – Detecting best SIMD instructions for this CPU – Detected best SIMD instructions for this CPU - AVX2\_128 – Performing Test C\_mavx2\_mfma\_FLAG\_ACCEPTED – Performing Test C\_mavx2\_mfma\_FLAG\_ACCEPTED - Success – Performing Test C\_mavx2\_mfma\_COMPILE\_WORKS – Performing Test C\_mavx2\_mfma\_COMPILE\_WORKS - Success – Performing Test CXX\_mavx2\_mfma\_FLAG\_ACCEPTED – Performing Test CXX\_mavx2\_mfma\_FLAG\_ACCEPTED - Success – Performing Test CXX\_mavx2\_mfma\_COMPILE\_WORKS – Performing Test CXX\_mavx2\_mfma\_COMPILE\_WORKS - Success – Enabling 128-bit AVX2 SIMD instructions using CXX flags: -mavx2 -mfma – Detecting flags to enable runtime detection of AVX-512 units on newer CPUs – Performing Test C\_xCORE\_AVX512\_qopt\_zmm\_usage\_high\_FLAG\_ACCEPTED – Performing Test C\_xCORE\_AVX512\_qopt\_zmm\_usage\_high\_FLAG\_ACCEPTED - Failed – Performing Test C\_xCORE\_AVX512\_FLAG\_ACCEPTED – Performing Test C\_xCORE\_AVX512\_FLAG\_ACCEPTED - Failed – Performing Test C\_mavx512f\_mfma\_FLAG\_ACCEPTED – Performing Test C\_mavx512f\_mfma\_FLAG\_ACCEPTED - Success – Performing Test C\_mavx512f\_mfma\_COMPILE\_WORKS – Performing Test C\_mavx512f\_mfma\_COMPILE\_WORKS - Success – Performing Test CXX\_xCORE\_AVX512\_qopt\_zmm\_usage\_high\_FLAG\_ACCEPTED – Performing Test CXX\_xCORE\_AVX512\_qopt\_zmm\_usage\_high\_FLAG\_ACCEPTED - Failed – Performing Test CXX\_xCORE\_AVX512\_FLAG\_ACCEPTED – Performing Test CXX\_xCORE\_AVX512\_FLAG\_ACCEPTED - Failed – Performing Test CXX\_mavx512f\_mfma\_FLAG\_ACCEPTED – Performing Test CXX\_mavx512f\_mfma\_FLAG\_ACCEPTED - Success – Performing Test CXX\_mavx512f\_mfma\_COMPILE\_WORKS – Performing Test CXX\_mavx512f\_mfma\_COMPILE\_WORKS - Success – Detecting flags to enable runtime detection of AVX-512 units on newer CPUs - -mavx512f -mfma – Performing Test \_Wno\_unused\_command\_line\_argument\_FLAG\_ACCEPTED – Performing Test \_Wno\_unused\_command\_line\_argument\_FLAG\_ACCEPTED - Success – Performing Test \_callconv\_\_\_vectorcall – Performing Test \_callconv\_\_\_vectorcall - Failed – Performing Test \_callconv\_\_\_regcall – Performing Test \_callconv\_\_\_regcall - Failed – Performing Test _callconv_ – Performing Test _callconv_ - Success – The GROMACS-managed build of FFTW 3 will configure with the following optimizations: --enable-sse2;–enable-avx;–enable-avx2 – Using external FFT library - FFTW3 build managed by GROMACS – A library with BLAS API not found. Please specify library location. – Using GROMACS built-in BLAS. – LAPACK requires BLAS – A library with LAPACK API not found. Please specify library location. – Using GROMACS built-in LAPACK. – Checking for dlopen – Performing Test HAVE\_DLOPEN – Performing Test HAVE\_DLOPEN - Success – Checking for dlopen - found – GROMACS only supports plugins in a build that uses shared libraries, which can be disabled for various reasons. BUILD\_SHARED\_LIBS=on and a toolchain that supports dynamic linking is required. (Hint: GMX\_PREFER\_STATIC\_LIBS and GMX\_BUILD\_MDRUN\_ONLY can influence the default BUILD\_SHARED\_LIBS, so if you need plugins, reconsider those choices.) – Not using dynamic plugins (e.g VMD-supported file formats) – Using default binary suffix: “” – Using default library suffix: “” – Could not convert sample image, ImageMagick convert can not be used. A possible way to fix it can be found here: Traceback (most recent call last): File “”, line 1, in ModuleNotFoundError: No module named ‘pygments’ – Could NOT find Sphinx (missing: SPHINX\_EXECUTABLE pygments) (Required is at least version “1.6.1”) – Performing Test HAVE\_NO\_DEPRECATED\_COPY – Performing Test HAVE\_NO\_DEPRECATED\_COPY - Success – Performing Test HAS\_NO\_STRINGOP\_TRUNCATION – Performing Test HAS\_NO\_STRINGOP\_TRUNCATION - Success – Performing Test HAS\_NO\_UNUSED\_MEMBER\_FUNCTION – Performing Test HAS\_NO\_UNUSED\_MEMBER\_FUNCTION - Success – Performing Test HAS\_NO\_REDUNDANT\_MOVE – Performing Test HAS\_NO\_REDUNDANT\_MOVE - Success – Performing Test HAS\_NO\_UNUSED – Performing Test HAS\_NO\_UNUSED - Success – Performing Test HAS\_NO\_UNUSED\_PARAMETER – Performing Test HAS\_NO\_UNUSED\_PARAMETER - Success – Performing Test HAS\_NO\_MISSING\_DECLARATIONS – Performing Test HAS\_NO\_MISSING\_DECLARATIONS - Success – Performing Test HAS\_NO\_NULL\_CONVERSIONS – Performing Test HAS\_NO\_NULL\_CONVERSIONS - Success – Performing Test HAS\_DECL\_IN\_SOURCE – Performing Test HAS\_DECL\_IN\_SOURCE - Failed – Performing Test HAS\_NO\_CLASS\_MEMACCESS – Performing Test HAS\_NO\_CLASS\_MEMACCESS - Success – Check if the system is big endian – Searching 16 bit integer – Using unsigned short – Check if the system is big endian - little endian – Looking for inttypes.h – Looking for inttypes.h - found – Configuring done