[AMBER] REMD_just_1.10ns/day

From: Thakur, Abhishek <axt651.miami.edu>
Date: Tue, 24 Jan 2017 18:53:26 +0000

Hi every one,

I am running REMD on 128 processors with 10706 atoms implicitly and just getting 1.1ns/day.

Is it normal that such calculation run so slow?

Or can there be a possibility of some fault in my script?

 Here is what I am using

   irest=1, ntx=5,
   nstlim=100, dt=0.004,
   ntt=3, gamma_ln=50.0,
   ntc=2, ntf=2, nscm=1000,
   ntb=0, igb=5,
   cut=999.0, rgbmax=15.0,
   ntpr=100, ntwx=1000, ntwr=100000,
 &wt TYPE='END'

Thanking you,

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Received on Tue Jan 24 2017 - 11:00:03 PST
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