# Regression test failure **URL:** \ **Category:** User discussions\ **Tags:** installation-error\ **Created:** [May 3, 2023, 8:47am UTC](https://gromacs.bioexcel.eu/t/regression-test-failure/6328 "2023-05-03T08:47:06Z")\ **Posts on this page:** 4\ **Page:** 1
**Author:** ![sdweeks](https://avatars.discourse-cdn.com/v4/letter/s/dbc845/32.png) [@sdweeks](https://gromacs.bioexcel.eu/u/sdweeks)\ **Post date:** [May 3, 2023, 8:47am UTC](https://gromacs.bioexcel.eu/t/regression-test-failure/6328/1 "2023-05-03T08:47:06Z")
GROMACS version 2023.1 Dear GROMACS forum I having an issue with the regression tests following a test install of GROMACS 2023.1 on Ubuntu 22.04.02 LTS on a basic desktop. The installation step has worked without a hitch the output from gmx mdrun -version is pasted below. During the regression tests 3 of them fail 84 regressiontests/complex (Failed) 85 regressiontests/freeenergy (Failed) 86 regressiontests/rotation (Failed) but the essentialdynamics worked okay I’ve test a install built just for CPU and also tried GROMACs 2023 but have the same problem. Any suggestions ? Output from gmx mdrun -version GROMACS version: 2023.1 Precision: mixed Memory model: 64 bit MPI library: thread\_mpi OpenMP support: enabled (GMX\_OPENMP\_MAX\_THREADS = 128) GPU support: CUDA NB cluster size: 8 SIMD instructions: AVX2\_256 CPU FFT library: fftw-3.3.8-sse2-avx GPU FFT library: cuFFT Multi-GPU FFT: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 11.3.0 C compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 11.3.0 C++ compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG BLAS library: External - detected on the system LAPACK library: External - detected on the system CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2023 NVIDIA Corporation;Built on Mon\_Apr\_\_3\_17:16:06\_PDT\_2023;Cuda compilation tools, release 12.1, V12.1.105;Build cuda\_12.1.r12.1/compiler.32688072\_0 CUDA compiler flags:-std=c++17;–generate-code=arch=compute\_50,code=sm\_50;–generate-code=arch=compute\_52,code=sm\_52;–generate-code=arch=compute\_60,code=sm\_60;–generate-code=arch=compute\_61,code=sm\_61;–generate-code=arch=compute\_70,code=sm\_70;–generate-code=arch=compute\_75,code=sm\_75;–generate-code=arch=compute\_80,code=sm\_80;–generate-code=arch=compute\_86,code=sm\_86;–generate-code=arch=compute\_89,code=sm\_89;–generate-code=arch=compute\_90,code=sm\_90;-Wno-deprecated-gpu-targets;–generate-code=arch=compute\_53,code=sm\_53;–generate-code=arch=compute\_80,code=sm\_80;-use\_fast\_math;-Xptxas;-warn-double-usage;-Xptxas;-Werror;-D\_FORCE\_INLINES;-fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG CUDA driver: 12.10 CUDA runtime: 12.10 ---
**Author:** ![pszilard](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pszilard/32/21_2.png) [@pszilard](https://gromacs.bioexcel.eu/u/pszilard)\ **Post date:** [May 4, 2023, 10:01am UTC](https://gromacs.bioexcel.eu/t/regression-test-failure/6328/2 "2023-05-04T10:01:23Z")
Do the tests pass without GPU (e.g. build with `-DGMX_GPU=off` or just run `CUDA_VISIBLE_DEVICES="" make check`)? ---
**Author:** ![sdweeks](https://avatars.discourse-cdn.com/v4/letter/s/dbc845/32.png) [@sdweeks](https://gromacs.bioexcel.eu/u/sdweeks)\ **Post date:** [May 4, 2023, 3:13pm UTC](https://gromacs.bioexcel.eu/t/regression-test-failure/6328/3 "2023-05-04T15:13:39Z")
> [@pszilard](#): > > -DGMX\_GPU=off I tried this (fewer individual tests are run under each complex and free energy) but they are alll fail as well as the 12 in “rotation” . Reading the checkpot.out file i’m not really seeing anything untoward: comparing energy file …/gromacs-2023.1/build-gpu/tests/regressiontests2023.1/complex/acetonitrilRF/reference\_s.edr and ener.edr There are 32 terms in the energy files There are 4 terms to compare in the energy files Files read successfully Any other ideas ? ---
**Author:** ![pszilard](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pszilard/32/21_2.png) [@pszilard](https://gromacs.bioexcel.eu/u/pszilard)\ **Post date:** [May 8, 2023, 5:15pm UTC](https://gromacs.bioexcel.eu/t/regression-test-failure/6328/4 "2023-05-08T17:15:06Z")
Can you please post the complete output and ideally the error from the failed tests, e.g. if the output suggests that “complex/dd121” failed, share the respective .out /.err files from “tests/complex/dd121”. Cheers, Szilárd