[gmx-users] GCC versus ICC for GROMACS 2018

[Kutzner, Carsten]

Hi,

has anyone checked to what extent recent GCCs vs. recent ICCs
affect the GROMACS 2018 performance? A few years ago
we found performance differences of up to 20% (depending
on the hardware used) between different compilers for GROMACS 4.6.
We checked GCC 4.4, 4.7, 4.8, and ICC 13.1, 14.0, with
GCC 4.8 usually slightly faster than the ICCs. What is
the current picture?

Thanks,
  Carsten