[gmx-users] Cuda CC 2.0 restrictions

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Fri Sep 5 23:32:51 CEST 2014

I've run into a problem with an older card (GTX-580)
which is CC 2.0. On a larger box size, mdrun stops

    Fatal error:
    Watch out, the input system is too large to simulate!
    The number of nonbonded work units (=number of super-clusters)
    exceeds themaximum grid size in x dimension (86276 > 65535)!

This seems to refer to the CUDA "grid of thread blocks per dimension",
limitation specific for CC below 3.0 (I know this system worked already
on a CC 3.0 device).

My question: can this grid count calculated by mdrun be "manipulated"
somehow by mdp options (nstlist, rvdw, rlist)?



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