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 secproc (50 tests)
IntegrationTest = 81.21 secproc (9 tests)
MpiTest = 17.42 secproc (6 tests)
UnitTest = 21.80 secproc (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