What GPU do you have? I know zilch, but I'd check the web pages for
notes on it, if you haven't.
Bill
On 4/24/19 1:57 AM, wrote:
> Dear amber users, I am trying to heat up a system at NVT to 50K by putting
> a weak restrain on solute and the following is my input file:
>
> Heating: heating system at NVP upto 50K
> &cntrl
> imin = 0,
> irest = 0,
> ntx = 1,
> ntb = 1,
> cut = 10.0,
> ntr = 1,
> ntc = 2,
> ntf = 2,
> tempi = 0.0,
> temp0 = 50.0,
> ntt = 3,
> gamma_ln = 1.0,
> nstlim = 2500, dt = 0.002,
> ntpr = 250, ntwx = 250, ntwr = 100
> /
> Keep DNA fixed with weak restraints
> 60.0
> RES 1 1487
> END
> END
>
> when I run the command
> pmemd.cuda -O -i heat.in -o heat.out -p md.prmtop -c min1.rst -r heat1.rst
> -x heat1.nc -ref min1.rst > heat1.log &
>
> the job is getting killed instantaneously with the following information in
> the log file
>
> cudaMalloc GpuBuffer::Allocate failed out of memory
>
>
> Please help me resolve this problem.
>
> thanks and regards
> --
> *Atul Kumar Jaiswal*
> Research Scholar
> School of Computational and Integrative Sciences
> Centre for Computational Biology and Bioinformatics (CCBB)
> JNU, New Delhi
> India.
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Received on Wed Apr 24 2019 - 02:00:02 PDT
