Re: [AMBER] Regarding low %CPU efficiency while running production MD

From: <>
Date: Sat, 17 Dec 2011 15:43:37 +0530

Dear AMBER users,Jason

              I tried using pmemd.MPI instead of sander.MPI but it does
not seem to have any effect on the time taken for one run to

My input file looks like this:
  imin=0, irest=1, ntx=5,
  nstlim=2500000, dt=0.002,
  ntc=2, ntf=2,
  ntt=1, tautp=0.5,
  tempi=325.0, temp0=325.0,
  ntpr=500, ntwx=500,
  ntb=0, igb=1,
Any suggestions?

AMBER mailing list
Received on Sat Dec 17 2011 - 02:30:03 PST
Custom Search