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 - 04:30:02 PDT
