https://catalog.ngc.nvidia.com/orgs/hpc/containers/gromacs
tag:nvcr.io/hpc/gromacs:2022.3
gromacs-2022.3_nvidia-525.116.04
├── gromacs_2022.3.sif
├── NVIDIA-Linux-x86_64-525.116.04.run
└── water_GMX50_bare.tar.gz
magnet:?xt=urn:btih:e887523a6aab90c650b8804033e2ff1c13ccc7c6&dn=gromacs-2022.3%5Fnvidia-525.116.04&tr=http%3A%2F%2Fbt.ezhpc.com%3A7788%2Fannounce&tr=udp%3A%2F%2Ftracker.openbittorrent.com%3A80%2Fannounce&tr=udp%3A%2F%2Ftracker.openbittorrent.com%3A6969&tr=udp%3A%2F%2Ftracker.opentrackr.org%3A1337%2Fannounce&tr=http%3A%2F%2Ftracker.opentrackr.org%3A1337%2Fannounce
modprobe nvidia-uvm
tar xf water_GMX50_bare.tar.gz
singularity exec --nv --bind $PWD gromacs_2022.3.sif /bin/bash
cd water-cut1.0_GMX50_bare/3072
/usr/local/gromacs/avx_512/bin/gmx grompp -f pme.mdp -c conf.gro -p topol.top -o water_pme.tpr
/usr/local/gromacs/avx_512/bin/gmx mdrun -ntmpi 1 -nb gpu -pin on -v -noconfout -nsteps 5000 \
-ntomp 40 -s water_pme.tpr