[AMBER] GPU performance

From: Sofia Vasilakaki <svasilak.chem.uoa.gr>
Date: Wed, 5 Apr 2017 17:27:35 +0300

Hi to all,

I am running an MD simulation of a protein attached to a lipid membrane in
water. The system is 262628 atoms and the input file is:

imin=0, ntx=5, irest=1,
   ntc=2, ntf=2,
   nstlim=3500000, ntt=3,gamma_ln=1.0,
  temp0=310.0,
   ntpr=20000, ntwr=500000,ntwx=20000,
   dt=0.002,ig=-1,
   ntb=2, ntp=2, cut=10.0, barostat=1, ioutfm=1, ntxo=2


On a Tesla K40m is 7.50ns/day, on GTX980 P2P is 10.35ns/day and on GTX1080
is 12.57ns/day. Is there any way I could improve performance?

Thank you in advance.

Kind Regards,
Sofia V.


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Received on Wed Apr 05 2017 - 07:30:02 PDT
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