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Molecular
One image, built forthe card you attach
GROMACS with both MPI and CUDA compiled in.gmx_mpi takes the GPU when there is one, and the CPU when not.
GROMACS 2025.24 cores · 32 GBNVIDIA GPURuns in a shell
hub://gromacs
$ dxflow workflow create --identity gromacs hub://gromacs
$ dxflow workflow start gromacs
01Pick a machinecores, memory and a rate per hour
02Create the workflowpulled from the hub, once
03Run it, then stopstopped when the work is done
The application
One image,both ways to run
Built from source with AVX2, its own FFTW, and the usual force fields.
GPU or CPU
mdrun -nb gpu offloads to the card; with no card it runs on a CPU.
MPI ranks
mpirun -np N gmx_mpi mdrun spreads the run over the cores you got.
The usual force fields
The AMBER, CHARMM, GROMOS and OPLS fields, plus free energy, REMD.
The shell
No window,just a prompt
The container stays up, and you run gmx_mpi against /volume.
gmx_mpiCommandon the PATH already
/volumeStorageinputs, trajectories, logs
The container stays upIt idles until you stop it, so the shell is there when you are.
Everything on /volumePut the inputs there; trajectories and logs are written back.
Run GROMACS on your own machinePick a machine that meets it, and it opens about a minute after you ask.