[gmx-users] what's the maximum number of atoms that GROMACS can simulate?

[张驭洲]

Hello，

I want to know if there is a maximum number of atoms that GROMACS can simulate, or if there are any bugs in the code that cause the error in computing the coordinate of atoms when the number of atoms is very large? I'm trying to simulate some very large systems using GROMACS-2019.3. Unfortunately, the energy minimization crashed during the run. I tried using more than one compute nodes, for example, 4, 8 or 32, and I'm sure the memory is not exhausted. The system I tried contains more than 100 million atoms.

Zhang