[gmx-users] Since "nstlist has no effect on the accuracy"
igladich at sissa.it
Thu Feb 6 14:34:23 CET 2014
Preso appuntamento per sabato mattina...di al papa' che si tenga libero!!!
On 02/06/2014 11:09 AM, Szilárd Páll wrote:
> PS: The buffer is automatically calculated based on the
> verlet-buffer-drift set in the mdp file, for more details see the
> appendix of http://dx.doi.org/10.1016/j.cpc.2013.06.003.
> On Thu, Feb 6, 2014 at 11:04 AM, Szilárd Páll <pall.szilard at gmail.com> wrote:
>> Exactly. The penalty of large nstlist is large buffer (rlist), but up
>> to 40-50 with CPUs and up to 100 with GPUs is quite realistic.
>> Hint: in 4.6.x you can use GMX_NSTLIST to override the value set in
>> the mdp. From 5.0 there will be a command line option.
>> On Thu, Feb 6, 2014 at 2:29 AM, yunshi11 . <yunshi09 at gmail.com> wrote:
>>> In a MD run with Verlet cutoff scheme, can I set nstlist as large as
>>> possible? Like 100 or 1000?
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Ivan Gladich, Ph.D.
International School for Advanced Studies (SISSA)
Via Bonomea 265, I-34136, Trieste,
e-mail: igladich at sissa.it
web page: http://people.sissa.it/~igladich/
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