Re: [AMBER-Developers] AMBER Master Branch

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 2 Jun 2016 21:49:46 -0400

It has something to do with OpenMP too, right? And then you have to be careful to count total threads as MPI*OMP threads to avoid thrashing. Do you only see the perf boost with OMP-MPI combo? That was my understanding...

Is the exact recipe written down somewhere for how to take full advantage of this code? Because if Dave is having trouble using it "correctly", our users are highly unlikely to have better luck.

--
Jason M. Swails
> On Jun 2, 2016, at 8:54 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> 
> Hi Dave,
> 
> Performance changes here will be minimal for pre V4 (Broadwell) hardware and most of the changes are focused on Knights Landing Xeon Phi (to be released soon). 
> 
> All the best
> Ross
> 
>> On Jun 2, 2016, at 16:59, David A Case <david.case.rutgers.edu> wrote:
>> 
>> On Thu, Jun 02, 2016, Charles Lin wrote:
>>> 
>>> So the Intel code has been in master for about a month now.  We plan on
>>> releasing the patch within a week.
>> 
>> Still not sure when I am supposed to see speedups.  I've tried pmemd.MPI
>> runs (using Intel 16.0.3 compilers + MKL + mvapich2) for various systems, up to 64
>> threads, and see no difference in speed for PME calculations.  Have not
>> tried any GB calculations.
>> 
>> Is this only expected to speedup things when the -intelmpi (rather than -mpi)
>> flag is set?
>> 
>> Do you have specific examples of what systems one should expect speedups
>> for?
>> 
>> ...thx...dac
>> 
>> 
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Received on Thu Jun 02 2016 - 19:00:02 PDT
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