Molecular dynamics · Open source
Workstations for GROMACS
Molecular dynamics that runs mostly on the graphics card in mixed precision, with the processor keeping it fed.
Task by task
What GROMACS actually needs
Simulation
Needs: A fast graphics card
GROMACS runs most of each step on the card, so one fast NVIDIA card does most of the work.
Host work and analysis
Needs: Enough fast cores
The processor handles what stays on the host and all of the analysis afterwards.
The same advice applies to AMBER, NAMD and LAMMPS.
Hardware at a glance
What to buy for GROMACS
Our picks
Machines we recommend for GROMACS
| Specification | |||
|---|---|---|---|
| Our take | A dependable machine for long runs. Error-correcting memory on the host and on its 24GB professional card. | The fastest single card we build for mixed-precision GROMACS and AMBER. Its card has no ECC, which matters on very long runs. | For large systems and weeks-long runs. 32 cores, 256GB and a 48GB professional card with ECC throughout. |
| Processor | AMD 24 Core Processor | AMD 24 Core Processor | AMD 32 Core Processor |
| Graphics | Nvidia 24 GB Vram graphics card | Palit 32 GB Vram graphics card | PNY 48 GB Vram graphics card |
| Memory | 128GB High speed memory | 128GB High speed memory | 256GB High speed memory |
| Storage | 3TB total | 6TB total | 3TB total |
| Form | Tower, desk-side | Tower, desk-side | Tower, desk-side |
| Actions |
Questions
GROMACS hardware questions
Is a GeForce card good enough for GROMACS?
Yes. GROMACS and AMBER run in mixed precision, where consumer cards are very fast. Professional cards add error-correcting memory and larger capacity, which matter for very long or very large runs.
How many CPU cores does GROMACS need?
Enough to keep the card busy, typically 16 to 32 fast cores per card. Beyond that, extra cores do little for a single simulation.
Will the same machine run AMBER and NAMD?
Yes. Both are GPU-accelerated molecular dynamics codes with a similar hardware profile.
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