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
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