From: Richard Overstreet (roverst_at_g.clemson.edu)
Date: Sun Mar 25 2018 - 23:26:24 CDT
I would submit a proposal to a supercomputer center for an allocation of
CPU/GPU walltime. In some cases an initial allocation is fairly easy to
get. Laptops aren't really suited to running heavy computational jobs.
As axel said there is always a choice.
On 03/25/2018 10:37 PM, Denish Poudyal wrote:
> On Mon, Mar 26, 2018 at 7:52 AM, Axel Kohlmeyer <akohlmey_at_gmail.com
> <mailto:akohlmey_at_gmail.com>> wrote:
> On Sun, Mar 25, 2018 at 9:56 PM, Denish Poudyal
> <qrystal45_at_gmail.com <mailto:qrystal45_at_gmail.com>> wrote:
> > i thought I could run a 100 ns NAMD simulation in my laptop for a
> > protein-hormone system containing around 2000 atoms in its pdb
> > file(4lnx.pdb). But even to run a simulation for four hundred
> fifty thousand
> > steps, it has taken almost 4700 minutes. is this normal or its low?
> nobody can give meaningful advice on such vague information. you're
> not saying whether you are using implicit or explicit solvent, what
> force field, what MD settings, how you run NAMD, which binary and
> version you are using and so on.
> NAMD prints out some benchmark information during the run, which can
> help to make an estimate.
> > the device has 4 cores with 16 gigs of ram and 4 gigs of
> gpu(amd). Or any
> > suggestions to run it faster???And I still am aware that using
> laptop for
> > such work isnt advisable but I dont have a choice.
> there *always* is a choice.
> > Denish Poudyal
> > CDPTU, Nepal
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com <mailto:akohlmey_at_gmail.com>
> College of Science & Technology, Temple University, Philadelphia
> PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.
> Water is used as solvent explicitly with NaCl of 0.15 mol/l used to
> ionize the system. And the simulation is done at 2 fs/step with
> spherical boundary conditions. CHARMM Force fields are being used. As
> I'm very much new to this method, please suggest how can I conduct
> this work smoothly.
> *Denish Poudyal
> CDPTU, Nepal
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