Mdrun options

User discussions
1

GROMACS version: 2020.3
GROMACS modification: No

Hi there,

If I want to run 4 simulations at the same time with a computer built with 4 cores, what mdrun options should I enable to optimize performance?

Does adding -nt 1 -pin on for each simulation localize each of them to 1 core to make everything run faster? Or should I just omit -nt altogether? Or are those 2 options not correct at all?

Thanks!

2

Hello,

yes, -nt 1 sets the number of cores for the simulation to 1, and -pin on pins the simulation to one specific core. You should also use -pinoffset to set which core will be used. For 1 core per simulation, -pinoffset 0 sets the simulation to core #1, -pinoffset 1 to #2, etc.