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
&cntrl
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,
alphaD=544,EthreshP=-2705594,
alphaP=204136,
/
&ewald
dsum_tol=0.000001,
/
the resulting error using pmemd.cuda is
cudaMalloc GpuBuffer::Allocate failed out of memory
Someone can help me resolving with problem?
Thanks
Giulia
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Received on Mon Aug 19 2019 - 04:30:02 PDT
