[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 8
Raghavendra V
raghav011986 at gmail.com
Fri Feb 12 04:34:36 CET 2021
Dear Sir,
Thank you for your suggestion on using OMP_NUM_THREADS, and MKL_NUM_THREADS .
Will use them accordingly.
Thanks so much for your kind reply.
On Tue, Feb 9, 2021 at 8:05 PM <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:
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> Today's Topics:
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> 1. Re: DFTB-Plus-User Digest, Vol 78, Issue 3 (Cristian Sanchez)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 9 Feb 2021 11:34:57 -0300
> From: Cristian Sanchez <cristian.g.sanchez at gmail.com>
> To: User list for DFTB+ related questions
> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 3
> Message-ID: <9B679BB9-1E60-4951-8D1A-36B5236C7546 at gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Raghavendra,
>
> I see. The code will use as much RAM as it needs, if that is more that the
> physical RAM it’ll start to swap and that’s usually bad.
>
> One option to accellerate electron dynamics runs is to compile the code
> with OpenMP enables and the set the proper environment variables
> OPM_NUM_THREADS, and MKL_NUM_THREADS to the number of PHYSICAL cores.
>
> Without more specifics, that’s all that comes to mind.
>
> Best,
>
> C.
>
> --
> Dr. Cristián G. Sánchez
>
> Investigador Principal
> Instituto Interdisciplinario de Ciencias Básicas (ICB)
> Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET)
>
> Profesor Asociado
> Facultad de Ciencias Exactas Físicas y Naturales (FCEN)
> Universidad Nacional de Cuyo (UNCuyo)
>
> Padre Jorge Contreras 1300, Parque General San Martín
> M5502JMA, Mendoza, Argentina
>
> http://www.cgsanchez.net/
> cristian.g.sanchez at gmail.com
> csanchez at mendoza-conicet.gob.ar
> --
>
> > On 6 Feb 2021, at 13:36, Raghavendra V <raghav011986 at gmail.com> wrote:
> >
> > Dear Prof. Cristian Sacnhez,
> >
> > Thanks for your reply. I am not getting any error message. I just want
> to speed up the process by increasing the amount of RAM the calculation is
> going to use. Is there any specific keyword that we can
> > input in the input file so that the program chooses to use the specified
> RAM while running a job.
> >
> > Thank you for your time sir.
> >
> > On Wed, Feb 3, 2021 at 2:36 PM <
> dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de>> wrote:
> > Send DFTB-Plus-User mailing list submissions to
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> >
> > or, via email, send a message with subject or body 'help' to
> > dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
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> > Today's Topics:
> >
> > 1. Re: How to allot RAM memory (Cristian Sanchez)
> > 2. Re: issues on waveplot (toufik esssakhri)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Tue, 2 Feb 2021 13:16:49 -0300
> > From: Cristian Sanchez <cristian.g.sanchez at gmail.com <mailto:
> cristian.g.sanchez at gmail.com>>
> > To: User list for DFTB+ related questions
> > <dftb-plus-user at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user at mailman.zfn.uni-bremen.de>>
> > Subject: Re: [DFTB-Plus-User] How to allot RAM memory
> > Message-ID: <1EB81A29-5814-4575-8958-B1C19E84F64E at gmail.com <mailto:
> 1EB81A29-5814-4575-8958-B1C19E84F64E at gmail.com>>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Dear Raghavendra,
> >
> > Can you please show what kid of error message are you getting?
> >
> > Cheers,
> >
> > C.
> >
> > --
> > Dr. Cristián G. Sánchez
> >
> > Investigador Principal
> > Instituto Interdisciplinario de Ciencias Básicas (ICB)
> > Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET)
> >
> > Profesor Asociado
> > Facultad de Ciencias Exactas Físicas y Naturales (FCEN)
> > Universidad Nacional de Cuyo (UNCuyo)
> >
> > Padre Jorge Contreras 1300, Parque General San Martín
> > M5502JMA, Mendoza, Argentina
> >
> > http://www.cgsanchez.net/ <http://www.cgsanchez.net/>
> > cristian.g.sanchez at gmail.com <mailto:cristian.g.sanchez at gmail.com>
> > csanchez at mendoza-conicet.gob.ar <mailto:csanchez at mendoza-conicet.gob.ar>
> > --
> >
> > > On 29 Jan 2021, at 16:39, Raghavendra V <raghav011986 at gmail.com
> <mailto:raghav011986 at gmail.com>> wrote:
> > >
> > > Dear All,
> > >
> > > I am a new to DFTB+. How can I allot RAM memory in general or electron
> dynamics calculation to be specific. Kind suggest if there is anything more
> to memory.
> > >
> > > Thank you.
> > >
> > > Sincerely,
> > >
> > > V. Raghavendra
> > > Research Scholar
> > > C/O Dr. V. Subramanian
> > > Inorganic and Physical Chemistry Division
> > > Central Leather Research Institute (CSIR-CLRI)
> > > Adyar, Chennai - 600 020
> > > Tamil Nadu, India
> > > http://clri.res.in/subramanian/index.html <
> http://clri.res.in/subramanian/index.html> <
> http://clri.res.in/subramanian/group.html <
> http://clri.res.in/subramanian/group.html>>
> > > Mobile - +91 9962 559 388
> > > _______________________________________________
> > > DFTB-Plus-User mailing list
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> >
> > ------------------------------
> >
> > Message: 2
> > Date: Wed, 3 Feb 2021 09:05:54 +0000
> > From: toufik esssakhri <tousak at hotmail.fr <mailto:tousak at hotmail.fr>>
> > To: Mat Toliday <djlets2004 at yahoo.co.uk <mailto:djlets2004 at yahoo.co.uk>>,
> User list for DFTB+ related
> > questions <dftb-plus-user at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user at mailman.zfn.uni-bremen.de>>
> > Subject: Re: [DFTB-Plus-User] issues on waveplot
> > Message-ID:
> > <
> AM4PR0302MB2819AA2D7FFD54D835AB0149ADB49 at AM4PR0302MB2819.eurprd03.prod.outlook.com
> <mailto:
> AM4PR0302MB2819AA2D7FFD54D835AB0149ADB49 at AM4PR0302MB2819.eurprd03.prod.outlook.com
> >>
> >
> > Content-Type: text/plain; charset="windows-1252"
> >
> > Dear Mat,
> > Thank you for your help, but unfortunately I am still getting the same
> warning.
> >
> > Regards
> > Toufik
> >
> > ________________________________
> > De : DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de
> <mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>> de la part de
> Mat Toliday via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de
> <mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>>
> > Envoyé : mardi 2 février 2021 10:16
> > À : User list for DFTB+ related questions <
> dftb-plus-user at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user at mailman.zfn.uni-bremen.de>>
> > Cc : Mat Toliday <djlets2004 at yahoo.co.uk <mailto:djlets2004 at yahoo.co.uk
> >>
> > Objet : Re: [DFTB-Plus-User] issues on waveplot
> >
> > Hello,
> > The warnings occur because the wfc file has the basis for all the atoms,
> but you are only using a subset of them. In your input file you should add:
> > ParserOptions {
> > IgnoreUnprocessedNodes = yes
> > }
> > I think this will do it.
> > Yours
> > Mat
> >
> >
> > Sent from Yahoo Mail on Android<
> https://go.onelink.me/107872968?pid=InProduct&c=Global_Internal_YGrowth_AndroidEmailSig__AndroidUsers&af_wl=ym&af_sub1=Internal&af_sub2=Global_YGrowth&af_sub3=EmailSignature
> <
> https://go.onelink.me/107872968?pid=InProduct&c=Global_Internal_YGrowth_AndroidEmailSig__AndroidUsers&af_wl=ym&af_sub1=Internal&af_sub2=Global_YGrowth&af_sub3=EmailSignature
> >>
> >
> > On Tue, 2 Feb 2021 at 9:45, toufik esssakhri
> > <tousak at hotmail.fr <mailto:tousak at hotmail.fr>> wrote:
> >
> >
> > Dear all,
> >
> >
> > I wanted to produce the spin density using waveplot, I got a Warning and
> I can’t get the cube file.
> >
> > ____________________
> >
> > WARNING!
> >
> > -> The following 7 node(s) have been ignored by the parser:
> >
> > (1)
> >
> > Path: waveplot/Basis/B
> >
> > Line: 63-103 (File: wfc.matsci-0-3.hsd)
> >
> > (2)
> >
> > Path: waveplot/Basis/N
> >
> > Line: 105-145 (File: wfc.matsci-0-3.hsd)
> >
> > (3)
> >
> > Path: waveplot/Basis/Na
> >
> > Line: 189-229 (File: wfc.matsci-0-3.hsd)
> >
> > (4)
> >
> > Path: waveplot/Basis/Al
> >
> > Line: 231-290 (File: wfc.matsci-0-3.hsd)
> >
> > (5)
> >
> > Path: waveplot/Basis/Si
> >
> > Line: 292-351 (File: wfc.matsci-0-3.hsd)
> >
> > (6)
> >
> > Path: waveplot/Basis/P
> >
> > Line: 353-412 (File: wfc.matsci-0-3.hsd)
> >
> > (7)
> >
> > Path: waveplot/Basis/Cu
> >
> > Line: 484-552 (File: wfc.matsci-0-3.hsd)
> >
> > ____________________
> >
> >
> > I am using matsci dataset:
> >
> >
> > # Definition of the basis
> >
> > Basis {
> >
> > Resolution = 0.01
> >
> > <<+ "wfc.matsci-0-3.hsd"
> >
> > }
> >
> >
> > Best regards,
> >
> > Toufik
> >
> > _______________________________________________
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