Timed with pme grid 64 64 64 on terminal?

User discussions
1

Dear all
when I use mdrun I face with such massage on terminal. It is not ERROR but I don’t know what it is. Is it harmful?

starting mdrun ‘MOL in water’
20000000 steps, 10000.0 ps.
step 6900: timed with pme grid 64 64 64, coulomb cutoff 1.000: 144.5 M-cycles
step 7100: timed with pme grid 56 56 56, coulomb cutoff 1.116: 168.4 M-cycles
step 7300: timed with pme grid 60 60 60, coulomb cutoff 1.042: 153.9 M-cycles
step 7500: timed with pme grid 64 64 64, coulomb cutoff 1.000: 122.4 M-cycles
step 7700: timed with pme grid 64 64 64, coulomb cutoff 1.000: 139.6 M-cycles
optimal pme grid 64 64 64, coulomb cutoff 1.000

Thank you in advance

2

Hello,

it’s simply Gromacs determining the optimal parameters to use for the simulation. The final line corresponds to the best (fastest) settings.

Regards,
Petter

1 Like