Hi,
Is this rather large box a system that can actually be simulated with
a useful speed on a single Fermi GPU? Even with 5 fs time-step you
won't get much more than 1-1.5 ns/day on a fast Fermi GPU like a GTX
580.
Given that you are quite a bit above the limit, unless you are using a
quite
On Fri, Sep 5, 2014 at 11:24 PM, Mirco Wahab
mirco.wa...@chemie.tu-freiberg.de wrote:
I've run into a problem with an older card (GTX-580)
which is CC 2.0. On a larger box size, mdrun stops
with:
Fatal error:
Watch out, the input system is too large to simulate!
The number of
I've run into a problem with an older card (GTX-580)
which is CC 2.0. On a larger box size, mdrun stops
with:
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
