Re: [AMBER] Performance of RuBisCo (74, 916) atoms on NVIDIA Tesla K40 GPU

From: Ross Walker <>
Date: Mon, 11 Aug 2014 10:08:16 -0700

Hi Amit,

Firstly the DPFP precision model is meant for debugging only, hence
performance is very bad, especially on GeForce cards. Use the default SPFP
precision model and you should get much better performance.

Beyond that without knowing the details of your simulation, your mdin
file, total number of atoms (including solvent), AMBER version and the GPU
model it is hard to make any additional suggestions.

All the best

On 8/11/14, 5:34 AM, "Amit Harode" <> wrote:

>Hello all!
>I am using AMBER-14 on NVIDIA Tesla K40 GPU. I got performance of 0.04
>ns/day with RuBisCO (PDB ID 1IR2) using DPFP precision (Double Precision
>Fixed Precision).
>Has anyone got better performance? Are there any settings that will help
>improve performance?
>RuBisCO (PDB ID 1IR2) is a 74,916 atom protein system (Ref : David E.
>Tanner, James C. Phillips, and Klaus Schulten, J Chem Theory Comput. Jul
>10, 2012; 8(7): 2521&#8211;2530 )
>Thanks & Regards
>Amit N Harode
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Received on Mon Aug 11 2014 - 10:30:02 PDT
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