CP2K - new version release - 2.4

[Teodoro Laino]

Dear All,

the new CP2K version 2.4 (June 13, 2013) is released.

The new version includes a series of bug fixes and the following new functionalities:

• GPW-MP2 & RPA
• Adaptive QM/MM
• Non-local vDW functionals, PBEsol
• Integrated basis set optimisation 
• Support for non-linear core corrected pseudos
• Additional linear scaling algorithms and properties
• Possibility of using image charges
• Periodic RESP charges
• PLUMED support
• ELPA eigensolver support
• libxc support
• Improved ifort/MKL support
• process topology mapping for Cray Gemini

We invite everybody to download and use the new version, by checking out our SourceForge project page.

There are also pre-compiled statically linked sopt and ssmp executables for Linux available for download.
The new manual can be accessed via http://manual.cp2k.org/ as usual.

We invite you to report any issue here, or in case of confirmed bug, opening a ticket on the SourceForge cp2k page.

Best,

CP2K team

[Michael Banck]

Hi,

On Fri, Jun 14, 2013 at 10:07:23PM +0200, Teodoro Laino wrote:
> the new CP2K version 2.4 (June 13, 2013) is released.

Congrats!

> The new version includes a series of bug fixes and the following new
> functionalities:

Fantastic, I think a high-level overview of the new features is
really great, and I would suggest to also add it to the source tree in a
NEWS file or (possibly versioned) release notes for future reference.

I really wished this had happened for the 2.3 release as well, I trolled
through its commit revisions some months ago and tried to assemble a
similar list for it, but that is rather hard for an outside observer and
I think I lost it in the meanwhile anyway :-/

> GPW-MP2 & RPA

AFAICT, the regular MP2 implementation supports GPW and GAPW, while the
RI-MP2 implementation only supports GPW, is that correct? (also, I guess
the RI versions could be mentioned seperately)

[...]

> ELPA eigensolver support

This one is a bit unfortunate, as likely lots of people will have the
opinion that the ELPA license as explained in
src/elpa_lib/COPYING/COPYING is not compatible to the CP2K license due
to additional restrictions, rendering a built binary undistributable
(others believe that the additional restrictions can be ignored)

The ELPA developers have switched to a vanilla LGPLv3 license in their
(non public) git repository, but I am not sure how this can be related
to the CP2K fork of ELPA. Still, I am attaching the diff for your
consideration (they also added copyright/license boilerplate to all
source files).


Cheers,

Michael

[Dominik 'Rathann' Mierzejewski]

Hello,

On Saturday, 15 June 2013 at 17:09, Michael Banck wrote:
> Hi,
>
> On Fri, Jun 14, 2013 at 10:07:23PM +0200, Teodoro Laino wrote:
> > the new CP2K version 2.4 (June 13, 2013) is released.
>
> Congrats!

Seconded, it's nice to see another point release.

> > The new version includes a series of bug fixes and the following new
> > functionalities:
>
> Fantastic, I think a high-level overview of the new features is
> really great, and I would suggest to also add it to the source tree in a
> NEWS file or (possibly versioned) release notes for future reference.

Indeed, this is a very welcome announcement detail and I encourage
the developers to continue to post such high-level changelogs in the
future.

[...]
>
> > ELPA eigensolver support
>
> This one is a bit unfortunate, as likely lots of people will have the
> opinion that the ELPA license as explained in
> src/elpa_lib/COPYING/COPYING is not compatible to the CP2K license due
> to additional restrictions, rendering a built binary undistributable
> (others believe that the additional restrictions can be ignored)
>
> The ELPA developers have switched to a vanilla LGPLv3 license in their
> (non public) git repository, but I am not sure how this can be related
> to the CP2K fork of ELPA. Still, I am attaching the diff for your
> consideration (they also added copyright/license boilerplate to all
> source files).

By the way, would it be possible to add an option to link against external
ELPA library. Bundling libraries is prohibited in Fedora.

One more thing: could you add a licence header to all source files?
Some of the files have statements suggesting they're not licenced under
the GPLv2+.

These files:

src/fft_lib/ctrig.F
src/fft_lib/fftpre.F
src/fft_lib/ffttrot.F
src/fft_lib/fftstp.F

have this statement:

! Commercial use is prohibited
! without the explicit permission of the author.

Actually, the contain only a copyright statement and no explicit
permission to distribute (modified) versions of the file. I'd say
this makes cp2k non-free, so please change those statements to state
they're covered by GPLv2+ and preferably add a licence header to each
source file to avoid any doubts.

Regards,
Dominik Mierzejewski

--
Fedora http://fedoraproject.org/wiki/User:Rathann
RPMFusion http://rpmfusion.org | MPlayer http://mplayerhq.hu
"Faith manages."
-- Delenn to Lennier in Babylon 5:"Confessions and Lamentations"

[Michael Banck]

Hello,

On Wed, Jun 19, 2013 at 10:22:57PM +0200, Dominik 'Rathann' Mierzejewski wrote:
> One more thing: could you add a licence header to all source files?
> Some of the files have statements suggesting they're not licenced under
> the GPLv2+.
>
> These files:
>
> src/fft_lib/ctrig.F
> src/fft_lib/fftpre.F
> src/fft_lib/ffttrot.F
> src/fft_lib/fftstp.F
>
> have this statement:
>
> ! Commercial use is prohibited
> ! without the explicit permission of the author.
>
> Actually, the contain only a copyright statement and no explicit
> permission to distribute (modified) versions of the file. I'd say
> this makes cp2k non-free, so please change those statements to state
> they're covered by GPLv2+ and preferably add a licence header to each
> source file to avoid any doubts.

Looking at http://comphys.unibas.ch/SOFTWARE/FFT/fft3d.f90 and the
BigDFT code at [1], it seems S. Goedecker has GPL-licensed (v2 or later)
that code later on.

So I guess it would be, for all practical purposes, fine to just add the
regular copyright boilerplate and the CP2K copyright, removing the
"Commercial use is prohibited without the explicit permission of the
author." part, but keeping his copyright line.


Best Regards,

Michael

[1] http://bazaar.launchpad.net/~bigdft-developers/bigdft/master/view/head:/src/lib/fft/fft3d.f90

[hut...@pci.uzh.ch]

Hi

I was in contact with Stefan Goedecker and we agreed on changing
the license header for the FFT routines to:

!-----------------------------------------------------------------------------!
! Copyright (C) Stefan Goedecker, Lausanne, Switzerland, August 1, 1991
! Copyright (C) Stefan Goedecker, Cornell University, Ithaca, USA, 1994
! Copyright (C) Stefan Goedecker, MPI Stuttgart, Germany, 1999
! This file is distributed under the terms of the
! GNU General Public License, see http://www.gnu.org/copyleft/gpl.txt .
!-----------------------------------------------------------------------------!
! S. Goedecker: Rotating a three-dimensional array in optimal
! positions for vector processing: Case study for a three-dimensional Fast
! Fourier Transform, Comp. Phys. Commun. 76, 294 (1993)
! *****************************************************************************

regards

Juerg

--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hut...@pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: cp...@googlegroups.com
From: Michael Banck
Sent by: cp...@googlegroups.com
Date: 06/25/2013 10:50AM
Subject: Re: [CP2K:4471] CP2K - new version release - 2.4

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[Dominik 'Rathann' Mierzejewski]

Hello Juerg,

On Tuesday, 25 June 2013 at 13:32, hut...@pci.uzh.ch wrote:
> Hi
>
> I was in contact with Stefan Goedecker and we agreed on changing
> the license header for the FFT routines to:
>
> !-----------------------------------------------------------------------------!
> ! Copyright (C) Stefan Goedecker, Lausanne, Switzerland, August 1, 1991
> ! Copyright (C) Stefan Goedecker, Cornell University, Ithaca, USA, 1994
> ! Copyright (C) Stefan Goedecker, MPI Stuttgart, Germany, 1999
> ! This file is distributed under the terms of the
> ! GNU General Public License, see http://www.gnu.org/copyleft/gpl.txt .
> !-----------------------------------------------------------------------------!
> ! S. Goedecker: Rotating a three-dimensional array in optimal
> ! positions for vector processing: Case study for a three-dimensional Fast
> ! Fourier Transform, Comp. Phys. Commun. 76, 294 (1993)
> ! *****************************************************************************

Thanks, this is great news. Just one nitpick: could you specify the GPL
version you're referring to in that statement, i.e. make it read:

! This file is distributed under the terms of the

! GNU General Public License version 2 (or later),
! see http://www.gnu.org/copyleft/gpl.txt .

Also, what about my earlier question about building against external
ELPA library?

Regards,
Dominik

[stephen.s...@googlemail.com]

Hi

 

I work for High Performance Computing Wales and we need to request the developer's permission to use CP2K for

a variety of uses such as assisting commercial companies on a 'no fee' basis (our organisation is grant funded), using the CP2K licence on a fee basis i.e. in the event we charge a company a commercial rate to use our machines and the licence.

 

Can anyone provide me with the a developer contact who is authorised to provide permission?

 

Thanks

 

Stephen   

[Teodoro Laino]

Stephen,

you can contact Juerg Hutter for such requests. He is the project leader.

In any case, cp2k is released under GPL and there is no fee charged whatsoever (this means companies, universities and govs can download it for free).

You are allowed to sell copies or the even the usage of the program commercially, but only under the terms of the GNU GPL. 

Thus, for instance, you must make the source code available to the users of the program as described in the GPL, and they must be allowed to redistribute and modify it as described in the GPL. It’s up to them whether they are willing to pay something to you for a software that they can freely access.

Having said that there is no permission that you need to ask, neither for selling them time on your machines (this is pretty obvious) nor for selling them the usage or even (potentially) the code itself.

Teo

[stephen.s...@googlemail.com]

Thanks for the information Teo,

 

I have emailed Juerg with our request.

 

Kind regards

 

Stephen Davies

On Friday, January 24, 2014 4:15:54 PM UTC, Teo wrote:

Stephen,

you can contact Juerg Hutter for such requests. He is the project leader.

In any case, cp2k is released under GPL and there is no fee charged whatsoever (this means companies, universities and govs can download it for free).

You are allowed to sell copies or the even the usage of the program commercially, but only under the terms of the GNU GPL. 

Thus, for instance, you must make the source code available to the users of the program as described in the GPL, and they must be allowed to redistribute and modify it as described in the GPL. It’s up to them whether they are willing to pay something to you for a software that they can freely access.

Having said that there is no permission that you need to ask, neither for selling them time on your machines (this is pretty obvious) nor for selling them the usage or even (potentially) the code itself.

Teo

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[zhe8...@gmail.com]

Dear Teo,

     I want to compare the effect of excess electron adding to my system, so i calculated corresponding single point energies of vertical anionic system by adding an excess electron to the neutral configuration.  But  the energy of anionic molecule is smaller than the neutral system for same configuration which are contrary to the experimental data. My input file is written as follows and is there some wrong in my input file? In other word, what should i need to notice in vertical detachment energy ( VDE ) calculation by cp2k.

     Another question: The zero of energy is different in neutral and anionic MD simulations?

Thank you for your suggestions.

zhe

&GLOBAL

  PREFERRED_FFT_LIBRARY FFTSG

  PROJECT  vde

  RUN_TYPE ENERGY_FORCE  

  PRINT_LEVEL MEDIUM

&END GLOBAL  

&FORCE_EVAL

  METHOD Quickstep

  &DFT

   BASIS_SET_FILE_NAME ./GTH_BASIS_SETS

   POTENTIAL_FILE_NAME ./POTENTIAL

    LSD

    CHARGE -1

    MULTIPLICITY 2

    &MGRID

      CUTOFF 300

    &END MGRID

    &QS

      METHOD GPW

      EPS_DEFAULT 1.0E-12

      EXTRAPOLATION ASPC

      EXTRAPOLATION_ORDER 3

    &END QS

    &SCF

      MAX_SCF 500

      SCF_GUESS ATOMIC

      EPS_SCF 1.0E-6        

    &END SCF

    &XC

      &XC_FUNCTIONAL BLYP

      &END XC_FUNCTIONAL

      &VDW_POTENTIAL

        DISPERSION_FUNCTIONAL PAIR_POTENTIAL

        &PAIR_POTENTIAL

          TYPE DFTD3

          CALCULATE_C9_TERM .TRUE.

          REFERENCE_C9_TERM .TRUE.

          LONG_RANGE_CORRECTION .TRUE.

          VERBOSE_OUTPUT .FALSE.

          REFERENCE_FUNCTIONAL BLYP

          PARAMETER_FILE_NAME ./dftd3.dat

          R_CUTOFF  9.0

          EPS_CN 1.0E-6

        &END PAIR_POTENTIAL

      &END VDW_POTENTIAL      

    &END XC 

            

  &END DFT

在 2013年6月15日星期六UTC+8上午4时07分23秒，Teo写道：