[gmx-users] errors during installation

[kalpana]

Hi everyone,
I had to reinstall gromacs and now I getting following errors during make
check with provided settings. Kindly suggest better settings with which I
could run mdrun faster becz my previous installations was with same
settings but was very slow (mdrun -deffnm md_0_1 -ntmpi 2 -ntomp 6 -pin on
-v).

sudo cmake .. -DGMX_BUILD_OWN_FFTW=OFF -DREGRESSIONTEST_DOWNLOAD=OFF
-DCMAKE_C_COMPILER=gcc -DGMX_SIMD=AVX_512 -DGMX_GPU=ON -DGMX_MPI=ON
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda -DGMX_USE_RDTSCP=ON
-DGMX_FFT_LIBRARY=fftw3 -DCMAKE_BUILD_TYPE=Debug
-DREGRESSIONTEST_PATH=/Downloads/gromacs/regressiontests-2019.3


[image: image.png]


Thanks & regards,
Kalpana