[AMBER] AccelleratedMD production

From: Giulia Paiardi <g.paiardi.unibs.it>
Date: Mon, 19 Aug 2019 13:01:36 +0200

Hi amber users,
I try to set up a production for accellerated MD using amber 14.
I'm following the concepts of tutorial 22 of amber because my complex is
bigger than that of the example (680 residue vs 58 of the example).
I obtained a stable equilibration process but when I start the production
with the following script

AVP dt=2.0fs with SHAKE, NPT aMD boost pot and dih
  imin=0, irest=1, ntx=5,
  dt=0.002, ntc=2, ntf=2, tol=0.000001,iwrap=1,
  ntb=2, cut=12.0, ntp=1,igb=0,ntwprt = 0,ioutfm = 1,
  ntt=3, temp0=310.0, gamma_ln=1.0, ig=-1,
  ntpr=1000, ntwx=1000, ntwr=1000, nstlim=2000000,
  iamd=3, EthreshD=11481,

the resulting error using pmemd.cuda is
cudaMalloc GpuBuffer::Allocate failed out of memory
Someone can help me resolving with problem?


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Received on Mon Aug 19 2019 - 04:30:02 PDT
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