It's a Tesla K20c.
Could there be problem with compatibility?
Giulia
Il giorno lun 19 ago 2019 alle ore 13:11 Jacopo Sgrignani <sgrigna.gmail.com>
ha scritto:
> Dear Giulia
> Which hardware (GPU model) are you using ?
>
>
> Jacopo
>
> Il lun 19 ago 2019, 13:01 Giulia Paiardi <g.paiardi.unibs.it> ha scritto:
>
> > 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 - 06:00:06 PDT
