Hi Michael,
can you send me an input to reproduce that error?
I see it where it comes but I want to send you only the fix for your case. In
the new version we shall have a full fix. Email the inputs directly to my
email.
Regards,
Alin
On Thursday, 24 August 2017 15:53:53 BST you wrote:
> Dear Ilian,
>
> Thank you for your reply, I will look into the prospect of a larger system
> as I cannot reduce my intermolecular interaction cutoffs by a great deal.
>
> I have encountered a small bug today regarding the HISTORY output. It
> appears that when I have a large RMSD for a particle the is no white space
> separation between the particle's charge and RMSD values in the output.
>
> for example;
>
> HW 2045 1.008000 0.42380046373.548781
>
> If separated this line should read;
>
> HW 2045 1.008000 0.423800 46373.548781
>
> Could you please instruct me how to edit the HISTORY printing format so that
> I may force this white space between the two values? I would like to use
> the charge and RMSD values separately for analysis purposes.
>
> Kind regards
>
> Michael
>
> ________________________________________
> From: DL_POLY Mailing List [[log in to unmask]] on behalf of Ilian
> Todorov [[log in to unmask]] Sent: 23 August 2017 08:32
> To: [log in to unmask]
> Subject: Re: DLPOLY 4.08 Low Efficiency Mode
>
> Dear Michael,
>
> I doubt you can do anything much to help you as given your input that is the
> best you can get out as speed form the DL_POLY machinery.
>
> The low-efficiency warning is just a warning. Take a look at the user
> manual about performance and what are the engineering limitations on
> performance if you'd like to find out more.
>
> The only way to get better performance is to load more - larger system or
> the same one but with much shorter ranged interactions.
>
> Regards,
>
> Ilian
> -----Original Message-----
> From: DL_POLY Mailing List [mailto:[log in to unmask]] On Behalf Of
> Michael Ferguson Sent: 18 August 2017 16:13
> To: [log in to unmask]
> Subject: DLPOLY 4.08 Low Efficiency Mode
>
> Dear Developers,
>
> I am currently studying a liquid system of approximately 40,000 atoms in a
> 50x50x200 cell using DLPOLY v4.08.
>
> The computer to which I have access has nodes of 8, 16 or 32 processor
> cores. I have therefore attempted some scaling tests on each node to
> evaluate my most efficient option.
>
> However, in the OUTPUT file of each simulation, I receive the following
> message;
>
> 8 CORE:
>
> node/domain decomposition (x,y,z): 1 1 8
>
> cutoffs driven limit on largest possible decomposition: 144 nodes/domains
> (3,3,16)
>
> cutoffs driven limit on largest balanced decomposition: 8 nodes/domains
> (1,1,8)
>
> link-cell decomposition 1 (x,y,z): 3 3 2
>
> warning issued 100
>
> *** warning - primary link cell algorithm has a link cell dimension that is
> < 3 !!! *** *** DL_POLY_4 RUNNING IN LOW EFFICIENCY MODE !!! ***
>
>
>
> 16 CORE:
>
> node/domain decomposition (x,y,z): 1 2 8
>
> cutoffs driven limit on largest possible decomposition: 144 nodes/domains
> (3,3,16)
>
> cutoffs driven limit on largest balanced decomposition: 8 nodes/domains
> (1,1,8)
>
> link-cell decomposition 1 (x,y,z): 3 1 2
>
> warning issued 100
>
> *** warning - primary link cell algorithm has a link cell dimension that is
> < 3 !!! *** *** DL_POLY_4 RUNNING IN LOW EFFICIENCY MODE !!! ***
>
>
> 32 CORE:
>
> node/domain decomposition (x,y,z): 2 2 8
>
> cutoffs driven limit on largest possible decomposition: 144 nodes/domains
> (3,3,16)
>
> cutoffs driven limit on largest balanced decomposition: 8 nodes/domains
> (1,1,8)
>
> link-cell decomposition 1 (x,y,z): 1 1 2
>
> warning issued 100
>
> *** warning - primary link cell algorithm has a link cell dimension that is
> < 3 !!! *** *** DL_POLY_4 RUNNING IN LOW EFFICIENCY MODE !!! ***
>
> Could you please explain to what I can do to increase the efficiency of the
> DLPOLY simulation.
>
> Kind Regards
>
> Michael
--
Without Questions there are no Answers!
______________________________________
Dr. Alin Marin ELENA, F24
Daresbury Laboratory, STFC
Keckwick Lane
Daresbury, Cheshire
UK, WA4 4AD
+44 (0) 1925 60 3080
_______________________________________
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