Hello,
Could Berk or someone else answer my question regarding the new "nstlist=-1"
option in gmx4? In my understanding, the algorithm for this option is the one
used in DLPOLY/LAMMPS. However, When I was trying two gromacs runs with
"nstlist=-1" and "nstlist=1", I found the speeds were basically the same. Isn't
this automatic nblist checking supposed to be faster than updating the nblist
every step? I also did similar tests on LAMMPS for the same system and found
the speed for automatical updating was several times faster. As a result,
although Gromacs is about 60% faster if we choose nstlist=1, it's much slower
than LAMMPS if we choose the automatic nblist updating.
Thanks in advance for any ideas about it.
Lanyuan Lu
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