[DFTB-Plus-User] Compiling

Jay Johal J.Johal at soton.ac.uk
Tue Aug 17 15:44:52 CEST 2021


Hi,

Thank you for your reply. I was just wondering if this SimpleDftD3 still has the Becke Johnson damping. Initially I had this block in my submission file:

  Dispersion = DftD3 {
    Damping = BeckeJohnson {
      a1 = 0.841
      a2 = 3.834
    }
    s6 = 1.0
    s8 = 0.0
  }

Can I just change it to:

  Dispersion = SimpleDftD3 {
    Damping = BeckeJohnson {
      a1 = 0.841
      a2 = 3.834
    }
    s6 = 1.0
    s8 = 0.0
  }

Also, thank you for your advice on the compiler, I'll try loading a more up to date module on the hpc.

Jay
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: 17 August 2021 14:16
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Compiling

CAUTION: This e-mail originated outside the University of Southampton.

Dear Jay,

welcome in the DFTB+ world! :-) Actually, DFTB+ has D3 functionality
also without the DFTD3 library, but apparently, we have overlooked that
it is missing in the documentation. I've created an issue for this, we
will fix it:

https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fdftbplus%2Fdftbplus%2Fissues%2F838&data=04%7C01%7Cj.johal%40soton.ac.uk%7C2c45d3c93c494389122208d961815161%7C4a5378f929f44d3ebe89669d03ada9d8%7C0%7C0%7C637648031662138622%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=H0E%2F0xv06zlwuZ5WF4PFZz599bYI0keWk%2Bm5mPuaVSo%3D&reserved=0

The D3 dispersion without the library is called the SimpleDftD3
dispersion model. An example input can be found here:

https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fdftbplus%2Fdftbplus%2Fblob%2Fmaster%2Ftest%2Fapp%2Fdftb%252B%2Fdispersion%2F2H2O_sdftd3%2Fdftb_in.hsd&data=04%7C01%7Cj.johal%40soton.ac.uk%7C2c45d3c93c494389122208d961815161%7C4a5378f929f44d3ebe89669d03ada9d8%7C0%7C0%7C637648031662143598%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=Fl7rpBqQH5bC5vTnqD6MeGTx8Jz35wY0JCHPkPVdD18%3D&reserved=0

but note, that the values specified there are non-physical fake values.
You would have to specify the correct one for your system. (Actually,
you only have to specify s8, a1 and a2, all other values have defaults).


As for the compilation: We do not support gcc6, please use a more recent
GNU-compiler (gcc 9 or above) to compile the code.

Best regards,

Bálint


On 17.08.21 14:18, Jay Johal wrote:
> Hi all,
>
> I need to use the dftd3 dispersion which doesn't seem to be in the
> precompiled version, so I tried to compile from source. However, I am
> getting the below error with this command:
>
> cmake --build _build -- VERBOSE=1
>
> [  8%] Building Fortran object
> external/ddcosmo/CMakeFiles/ddcosmo_objlib.dir/ddcosmo_core.F90.o
> cd /home/xxx/dftbplus/_build/external/ddcosmo &&
> /local/software/gcc/6.4.0/bin/gfortran
>   -I/home/xxx/dftbplus/_build/external/ddcosmo/include -g -O2
> -funroll-all-loops -Jinclude -fopenmp -c
> /home/xxx/dftbplus/external/ddcosmo/ddcosmo_core.F90 -o
> CMakeFiles/ddcosmo_objlib.dir/ddcosmo_core.F90.o
> /home/xxx/dftbplus/external/ddcosmo/ddcosmo_core.F90:761:12:
>
>         !$omp simd
>              1
> Error: OpenMP directives at (1) may not appear in PURE or ELEMENTAL
> procedures
> gmake[2]: ***
> [external/ddcosmo/CMakeFiles/ddcosmo_objlib.dir/ddcosmo_core.F90.o] Error 1
> gmake[2]: Leaving directory `/mainfs/home/xxx/dftbplus/_build'
> gmake[1]: *** [external/ddcosmo/CMakeFiles/ddcosmo_objlib.dir/all] Error 2
> gmake[1]: Leaving directory `/mainfs/home/xxx/dftbplus/_build'
> gmake: *** [all] Error 2
>
> Below are the modules I have loaded, along with python 3.7
> 1) gcc/6.4.0   2) openmpi/3.1.4/gcc   3) cmake/3.20.2   4) gnumake/4.2
>
> Can anyone suggest what I can do to fix this? I am very new to using
> dftb+, having just done some of the example recipes using the
> precompiled version.
>
> I am following this page
> https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fdftbplus%2Fdftbplus%2Fblob%2F21.1%2FINSTALL.rst&data=04%7C01%7Cj.johal%40soton.ac.uk%7C2c45d3c93c494389122208d961815161%7C4a5378f929f44d3ebe89669d03ada9d8%7C0%7C0%7C637648031662143598%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=caWqSH875lt41k2ZwGCajOiiE6BzWcAq4tsUCaYZYFc%3D&reserved=0
> <https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fdftbplus%2Fdftbplus%2Fblob%2F21.1%2FINSTALL.rst&data=04%7C01%7Cj.johal%40soton.ac.uk%7C2c45d3c93c494389122208d961815161%7C4a5378f929f44d3ebe89669d03ada9d8%7C0%7C0%7C637648031662143598%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=caWqSH875lt41k2ZwGCajOiiE6BzWcAq4tsUCaYZYFc%3D&reserved=0>, and included
>
> ./utils/get_opt_externals ALL
>
> Thank You
> Jay
>
> _______________________________________________
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>


--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.bccms.uni-bremen.de%2Fcms%2Fpeople%2Fb-aradi%2F&data=04%7C01%7Cj.johal%40soton.ac.uk%7C2c45d3c93c494389122208d961815161%7C4a5378f929f44d3ebe89669d03ada9d8%7C0%7C0%7C637648031662143598%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=wE%2Fx59wW6L%2FXVHerOqyLSBELGzN0gTsBdp5ULPk9U%2Bc%3D&reserved=0


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