AMBER Archive (2009)

Subject: [AMBER] How to reproduce a parallel PMEMD run?

From: Siang Yip (siangyip_at_gmail.com)
Date: Wed Mar 25 2009 - 17:33:56 CDT

Dear Amber Users,

I was trying to reproduce a parallel PMEMD run from yesterday, but found
it’s impossible even if the same restart file, the same input file, and the
same machine were used. Anyone has any suggestion on how to reproduce the
parallel MD run? The input file is listed as below.

2000ps MD
 &cntrl
  imin = 0, irest = 1, ntx = 7,
  ntb = 2, pres0 = 1.0, ntp = 1,
  taup = 3.0, iwrap=1,
  cut = 8, ntr = 0,
  ntc = 2, ntf = 2,
  tempi = 300.0, temp0 = 300.0,
  ntt = 1,
  nstlim = 1000000, dt = 0.002,
  ntpr = 2500, ntwx = 2500, ntwr = 10000
 / 

-- 
Best Regards!
Xiang Ye
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