Failed when installing gromacs-2020.2

User discussions
1

GROMACS version: 2020.2
GROMACS modification: Yes

Dear GROMACS users,

I’ve been suffering from installing gromacs-2020.2, specifically ‘make check’ step
Below is my cmake options:

   $cmake ..  -DGMX_BUILD_OWN_FFTW=ON \
              -DREGRESSIONTEST_DOWNLOAD=OFF \
              -DGMX_GPU=ON \
              -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda/\
              -DCMAKE_C_COMPILER=mpicc\
              -DCMAKE_CXX_COMPILER=mpicxx \
              -DGMX_MPI=ON \
              -DCMAKE_INSTALL_PREFIX=/home/byun/apps/GROMACS/gromacs-2020.2_gcc-7.5.0_openmpi-4.0.2
              -DCMAKE_BUILD_TYPE=Debug \
              -DGMX_PREFER_STATIC_LIBS=ON \
              -DGMX_HWLOC=OFF \
              -DGMX_SIMD=AVX2_256 \
   $make 
   $make check

But, when I prompted ‘make check’, the errors are issued as below:

93% tests passed, 4 tests failed out of 56
Label Time Summary:
GTest              = 130.26 sec*proc (52 tests)
IntegrationTest    =  47.22 sec*proc (9 tests)
MpiTest            =  74.84 sec*proc (8 tests)
SlowTest           =  62.12 sec*proc (2 tests)
UnitTest           =  20.92 sec*proc (41 tests)
Total Test time (real) = 208.30 sec
The following tests FAILED:
         53 - regressiontests/complex (Failed)
         54 - regressiontests/freeenergy (Failed)
         55 - regressiontests/rotation (Failed)
         56 - regressiontests/essentialdynamics (Failed)

Is there any problem when I installed GROMACS?
How can I solve this problem??

Thank you:)

2

Hi Jinyoung,

it might be the issue that gromacs does not find the right regression tests to check. I see that you set

On another note - why not use the newer GROMACS2020.4? It’s exactly like 2020.2, just better :)

3

Yes. I downloaded the regressiontest. and set the regressiontest path in tests/CMakeLists.txt.

And to match the version based on gromacs in cluster I installed gromacs-2020.2 version