# Failing tests Gromacs 2021.1 **URL:** \ **Category:** User discussions\ **Tags:** installation-error\ **Created:** [May 4, 2021, 2:58pm UTC](https://gromacs.bioexcel.eu/t/failing-tests-gromacs-2021-1/2094 "2021-05-04T14:58:00Z")\ **Posts on this page:** 5\ **Page:** 1
**Author:** ![FedeFerr](https://avatars.discourse-cdn.com/v4/letter/f/d07c76/32.png) [@FedeFerr](https://gromacs.bioexcel.eu/u/FedeFerr)\ **Post date:** [May 4, 2021, 2:58pm UTC](https://gromacs.bioexcel.eu/t/failing-tests-gromacs-2021-1/2094/1 "2021-05-04T14:58:00Z")
GROMACS version:2021.1 GROMACS modification: No Hi, can somone help me in order to resolve those failing tests that gromacs is giving me at the end of the “make check”? The build that i’m trying to do is for an Arm arch64 cluster, in particular it has 7 nodes, 1 front-end, for each node there’s a ThunderX2 99xx 64 cores, 8 tesla V100 and 2 Tesla T4. So what i’m trying to do is building my gromacs with this command: cmake … -DREGRESSIONTEST\_DOWNLOAD=ON -DCMAKE\_C\_COMPILER=gcc -DCMAKE\_CXX\_COMPILER=g++ -DGMX\_MPI=on -DGMX\_GPU=CUDA -DGMX\_SIMD=ARM\_NEON\_ASIMD -DBUILD\_SHARED\_LIBS=on -DCMAKE\_INSTALL\_PREFIX=/opt/share/gromacs-2021.1-gmx -DFFTWF\_LIBRARY=/opt/share/fftw-3.3.9-gromacs-2021.1/lib/libfftw3f.so -DFFTWF\_INCLUDE\_DIR=/opt/share/fftw-3.3.9-gromacs-2021.1/include -DGMX\_USE\_LMFIT=internal This build use: Cuda-11.1 - fftw 3.3.9 - gcc-9.3 - openmpi-4.1.1 - cmake-3.18.4 This is the end of my make check 88% tests passed, 9 tests failed out of 73 Label Time Summary: GTest = 118.93 sec_proc (67 tests) IntegrationTest = 29.67 sec_proc (20 tests) MpiTest = 62.30 sec_proc (10 tests) SlowTest = 77.24 sec_proc (8 tests) UnitTest = 12.02 sec\*proc (39 tests) Total Test time (real) = 175.14 sec The following tests FAILED: 56 - MdrunTests (ILLEGAL) 57 - MdrunPmeTests (ILLEGAL) 60 - MdrunMpiTests (Failed) 61 - MdrunMpiPmeTests (Failed) 64 - MdrunFEPTests (ILLEGAL) 70 - regressiontests/complex (Failed) 71 - regressiontests/freeenergy (Failed) 72 - regressiontests/rotation (Failed) 73 - regressiontests/essentialdynamics (Failed) another thing that i’ve noticed is that when i do make install it generates gmx\_mpi and if i launch: “gmx\_mpi --version” it gives me this warning: WARNING: There was an error initializing an OpenFabrics device. Any suggestion or extra advice about my building are also appreciated. Kind regards, Federico. ---
**Author:** ![FedeFerr](https://avatars.discourse-cdn.com/v4/letter/f/d07c76/32.png) [@FedeFerr](https://gromacs.bioexcel.eu/u/FedeFerr)\ **Post date:** [May 8, 2021, 3:56pm UTC](https://gromacs.bioexcel.eu/t/failing-tests-gromacs-2021-1/2094/2 "2021-05-08T15:56:44Z")
## Also the out put of gmx\_mpi mdrun -version is this: By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default. The intent is to use UCX for these devices. You can override this policy by setting the btl\_openib\_allow\_ib MCA parameter to true. Local host: armida-fe Local adapter: mlx5\_0 Local port: 1 * * * * * * WARNING: There was an error initializing an OpenFabrics device. ## Local host: armida-fe Local device: mlx5\_0 GROMACS: gmx mdrun, version 2021.1 Executable: /opt/share/gromacs-2021.1-gmx/bin/gmx\_mpi Data prefix: /opt/share/gromacs-2021.1-gmx Working dir: /home/fferrari Command line: gmx\_mpi mdrun -version GROMACS version: 2021.1 Verified release checksum is 8c24bff5d3f78b0a9afb16e880b5667e5affe9a686d462482bac20ce975492c6 Precision: mixed Memory model: 64 bit MPI library: MPI OpenMP support: enabled (GMX\_OPENMP\_MAX\_THREADS = 64) GPU support: CUDA SIMD instructions: ARM\_NEON\_ASIMD FFT library: fftw-3.3.9-neon TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /opt/share/arm/20.3/gcc-9.3.0\_Generic-AArch64\_RHEL-8\_aarch64-linux/bin/gcc GNU 9.3.0 C compiler flags: -pthread -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -O3 -DNDEBUG C++ compiler: /opt/share/arm/20.3/gcc-9.3.0\_Generic-AArch64\_RHEL-8\_aarch64-linux/bin/g++ GNU 9.3.0 C++ compiler flags: -pthread -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -fopenmp -O3 -DNDEBUG CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2020 NVIDIA Corporation;Built on Mon\_Oct\_12\_20:10:01\_PDT\_2020;Cuda compilation tools, release 11.1, V11.1.105;Build cuda\_11.1.TC455\_06.29190527\_0 CUDA compiler flags:-std=c++17;-gencode;arch=compute\_35,code=sm\_35;-gencode;arch=compute\_37,code=sm\_37;-gencode;arch=compute\_50,code=sm\_50;-gencode;arch=compute\_52,code=sm\_52;-gencode;arch=compute\_60,code=sm\_60;-gencode;arch=compute\_61,code=sm\_61;-gencode;arch=compute\_70,code=sm\_70;-gencode;arch=compute\_75,code=sm\_75;-gencode;arch=compute\_80,code=sm\_80;-Wno-deprecated-gpu-targets;-gencode;arch=compute\_86,code=sm\_86;-gencode;arch=compute\_35,code=compute\_35;-gencode;arch=compute\_53,code=compute\_53;-gencode;arch=compute\_80,code=compute\_80;-use\_fast\_math;-D\_FORCE\_INLINES;-pthread -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -fopenmp -O3 -DNDEBUG CUDA driver: 11.10 CUDA runtime: N/A ---
**Author:** ![FedeFerr](https://avatars.discourse-cdn.com/v4/letter/f/d07c76/32.png) [@FedeFerr](https://gromacs.bioexcel.eu/u/FedeFerr)\ **Post date:** [June 9, 2021, 9:23am UTC](https://gromacs.bioexcel.eu/t/failing-tests-gromacs-2021-1/2094/3 "2021-06-09T09:23:42Z")
Problem fixed, to know the resolution comment the post! ---
**Author:** ![s.pallav](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/s.pallav/32/1099_2.png) [@s.pallav](https://gromacs.bioexcel.eu/u/s.pallav)\ **Post date:** [October 25, 2023, 7:05am UTC](https://gromacs.bioexcel.eu/t/failing-tests-gromacs-2021-1/2094/4 "2023-10-25T07:05:47Z")
how to fix it? ---
**Author:** ![FedeFerr](https://avatars.discourse-cdn.com/v4/letter/f/d07c76/32.png) [@FedeFerr](https://gromacs.bioexcel.eu/u/FedeFerr)\ **Post date:** [October 25, 2023, 7:53am UTC](https://gromacs.bioexcel.eu/t/failing-tests-gromacs-2021-1/2094/5 "2023-10-25T07:53:49Z")
Hi @s.pallav I had this problem because I was using a wrong version of fftw more specifically I used the double precision version when I was telling Gromacs to compile for the single precision. The other problem that I had was with this warning: WARNING: There was an error initializing an OpenFabrics device The warning was due to a non completely correct compilation of ucx, in order to fix this when you compile the ucx you need to use this option: –with-mlx5-d But of course use the right device for you infrastructure so if you have the mlx4 i think you need to use the option --with-mlx4-d but make sure of this by check the command ./configure --help to seek the right option. (In other forums they also suggests to use the --without-verbs option but you are telling Open MPI to ignore it’s internal support for libverbs and use UCX instead and this does not affect how UCX works and should not affect performance). and also to correctly set these two environment variables: UCX\_TLS UCX\_NET\_DEVICES If you don’t wan’t to re-compile the ucx library you can use these environment variables when you will use gmx: export OMPI\_MCA\_btl\_openib\_allow\_ib=1 export OMPI\_MCA\_orte\_base\_help\_aggregate=0 export OMPI\_MCA\_mpi\_warn\_on\_fork=0 But this is a temporary fix, to solve the problem you will need correctly re-compile the ucx.