GROMACS 2022.3

daiqizhi

cmake .. -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx \
-DGMX_MPI=on -DGMX_GPU=CUDA -DGMX_BUILD_OWN_FFTW=ON \
-DCMAKE_INSTALL_PREFIX=/opt/app/gromacs/2022.3

wget http://ftp.gromacs.org/pub/benchmarks/water_GMX50_bare.tar.gz
cd water-cut1.0_GMX50_bare/3072
gmx_mpi grompp -f pme.mdp -c conf.gro -p topol.top -o water_pme.tpr

mpirun --bind-to core --map-by hwthread -use-hwthread-cpus -np 128 \
gmx_mpi mdrun -ntomp 1 -nb gpu -pin on -notunepme -dlb yes -v \
-resethway  -noconfout -nsteps 4000 -s water_pme.tpr

A100 x 8 + 128 core

               Core t (s)   Wall t (s)        (%)
       Time:     5972.842       46.666    12799.2
                 (ns/day)    (hour/ns)
Performance:        7.410        3.239

daiqizhi

default input filename is: topol.tpr

mpirun --bind-to core --map-by hwthread -use-hwthread-cpus -np 128 \
gmx_mpi mdrun -ntomp 1 -nb gpu -pin on -notunepme -dlb yes -v \
-resethway  -noconfout -nsteps 4000 -s

daiqizhi

cpu only

mpirun --bind-to core --map-by hwthread -use-hwthread-cpus -np 128 \
gmx_mpi mdrun -ntomp 1 -nb cpu -pin on -notunepme -dlb yes -v \
-resethway  -noconfout -nsteps 4000 -s

AMD EPYC 7742 64-Core Processor x 2

               Core t (s)   Wall t (s)        (%)
       Time:     8852.743       69.164    12799.6
                 (ns/day)    (hour/ns)
Performance:        4.999        4.801

daiqizhi

cmake .. -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DGMX_MPI=on -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/opt/app/nvhpc/2021_212/Linux_x86_64/21.2/cuda/11.2/ -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_INSTALL_PREFIX=/opt/app/gromacs/2022.5/gpu

cmake .. -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DGMX_MPI=on -DGMX_GPU=off -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_INSTALL_PREFIX=/opt/app/gromacs/2022.5/cpu

daiqizhi

cmake .. -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DGMX_MPI=on -DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=/opt/app/nvhpc/2020_207/Linux_x86_64/20.7/cuda/10.2 -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_INSTALL_PREFIX=/opt/app/gromacs/5.1.5/gpu -DGMX_CUDA_TARGET_SM=50

daiqizhi

export GMXLIB=/opt/app/gromacs/2019.3/gromacs-2019.3/share/top