# Gromacs 2020.2 Installation error while doing make check: SimdUnitTests (NUMERICAL) failure

**URL:** <https://gromacs.bioexcel.eu/t/gromacs-2020-2-installation-error-while-doing-make-check-simdunittests-numerical-failure/422>\
**Category:** User discussions\
**Created:** [July 3, 2020, 1:47pm UTC](https://gromacs.bioexcel.eu/t/gromacs-2020-2-installation-error-while-doing-make-check-simdunittests-numerical-failure/422 "2020-07-03T13:47:54Z")\
**Posts on this page:** 1\
**Page:** 1

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**Author:** ![umesh](https://avatars.discourse-cdn.com/v4/letter/u/c67d28/32.png) [@umesh](https://gromacs.bioexcel.eu/u/umesh)\
**Post date:** [July 3, 2020, 1:47pm UTC](https://gromacs.bioexcel.eu/t/gromacs-2020-2-installation-error-while-doing-make-check-simdunittests-numerical-failure/422/1 "2020-07-03T13:47:54Z")

</div>

GROMACS version:2020.2  
GROMACS modification: No

OS:Centos7  
cmake --version  
cmake3 version 3.17.3  
gcc (GCC) 9.1.0

I am trying to install Gromacs from source code. Since the installation with CUDA was running into troubles I tried installing without GPU support. However, I get the following error while doing “make check”

…  
98% tests passed, 1 tests failed out of 50

Label Time Summary:  
GTest = 103.01 sec_proc (50 tests)  
IntegrationTest = 81.21 sec_proc (9 tests)  
MpiTest = 17.42 sec_proc (6 tests)  
UnitTest = 21.80 sec_proc (41 tests)

Total Test time (real) = 103.07 sec

The following tests FAILED:  
28 - SimdUnitTests (NUMERICAL)  
Errors while running CTest  
make[3]: \*\*\* [CMakeFiles/run-ctest-nophys] Error 8  
make[2]: \*\*\* [CMakeFiles/run-ctest-nophys.dir/all] Error 2  
make[1]: \*\*\* [CMakeFiles/check.dir/rule] Error 2  
make: \*\*\* [check] Error 2

Error was …

Start 28: SimdUnitTests  
28/50 Test #28: SimdUnitTests …\*\*\*Exception: Numerical 0.19 sec

[==========] Running 296 tests from 22 test cases.  
[----------] Global test environment set-up.  
[----------] 9 tests from SimdBootstrapTest  
[RUN] SimdBootstrapTest.loadStore  
[OK] SimdBootstrapTest.loadStore (0 ms)

Should I go ahead and install or it will lead to problems

The configuration was done by …

%cd /home/xrd3/Downloads/gromacs-2020.2/build

% cmake REGRESSIONTEST\_PATH=/home/xrd3/Downloads/regressiontests-2020 -DGMX\_BUILD\_OWN\_FFTW=ON -DCMAKE\_C\_COMPILER=/usr/local/bin/gcc \ -DCMAKE\_CXX\_COMPILER=/usr/local/bin/g++ -DGMX\_GPU=off -DCMAKE\_BUILD\_TYPE=Debug \ -DGMX\_FFT\_LIBRARY=FFTW3 -DGMX\_USE\_LMFIT=internal \ -DPYTHON\_EXECUTABLE=/usr/bin/python3 … |& tee gromacs-cmake.log

followed by …

% make -j 12 |& tee gromacs-make.log  
% make check |& tee gromacs-make-check.log

Any help would be appreciated

Umesh