[lammps-users] LAMMPS vs GROMACS

David,

my understanding is that GROMACS has more optimized inner force calculation loops (using a lower level langauge than C++). That's why it is faster than LAMMPS on several CPUs. However LAMMPS is likely to have better scaling behavior. It would be interesting to compare the timings on e.g.100 CPUs and more.

Vladimir