FallBacks or not?

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Zenith
Posts: 6
Joined: Sat Feb 02, 2019 6:21 pm

FallBacks or not?

Post by Zenith » Tue Feb 05, 2019 5:42 pm

Hi everyone,
I'm new in materials simulation. I want to install Abinit, i read some documentations about and i've a problem: I can't understand the exact meaning of FallBacks and what should i do with the plugins like: BigDFT, Atompaw, wannier90 .. or even LibXC and NetCDF... Should i install them myself, in any version i want, or let the configure script do its job? .. And What's the difference between the two cases?
If necessary, I will install them from the sources.

Thanks in advance!

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jbeuken
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Re: FallBacks or not?

Post by jbeuken » Tue Feb 05, 2019 11:50 pm

Hi

the build system (BS) installs the fallbacks that you request ;)

if you put in you .ac file

Code: Select all

with_trio_flavor="netcdf"
with_dft_flavor="atompaw+libxc+wannier90"

the BS downloads, compiles and installs the fallbacks inside the abinit folder and will be used to build abinit binary...

if you wants install fallbacks yourself, you can find in https://www.abinit.org/fallbacks, the versions require for each versions of abinit

A+
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Jean-Michel Beuken
Computer Scientist

Zenith
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Joined: Sat Feb 02, 2019 6:21 pm

Re: FallBacks or not?

Post by Zenith » Sat Feb 09, 2019 7:43 pm

Hi,
Thanks for your answer!
1) If I understand correctly, for better benefit of the features of these plugin librairies, i have to install them myself; isn't it?

2) I have to install Abinit on a small HPC, i'm looking for the best installing manner to benefit fully of Abinit... In that way, for installing NetCDF, is it sufficient what is described on the Wiki https://wiki.abinit.org/doku.php?id=build:install_netcdf, or it's better to take in account parallelism by enabling it and using mpicc and mpifort instead, for the compilation of HDF5 and NetCDF ?

Thanks!

ebousquet
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Re: FallBacks or not?

Post by ebousquet » Mon Feb 11, 2019 3:25 pm

Hi Zenith,
If your cluster is connected to internet then let Abinit installs the fallback automatically, this is the best option. It is strongly advised to have netcdf and libxc, the rest is up to what you want to do (wannier90, etc).
Best wishes,
Eric

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jbeuken
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Re: FallBacks or not?

Post by jbeuken » Mon Feb 11, 2019 9:17 pm

Hi Zenith,

As Eric says, it's better to let ABINIT install standard plugins....

Concerning the HDF5 problem, the build system of ABINIT does not yet support "as standard" the installation of HDF5 ( parallel or serial )...
( the installation of internal netcdf fallback does not support HDF5... )

But, if you compile, as external libraries, netcdf-4 (with MPI-IO support) + serial hdf5 librairies, ABINIT can "take advantage" of it...

Regards

jmb
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Jean-Michel Beuken
Computer Scientist

Zenith
Posts: 6
Joined: Sat Feb 02, 2019 6:21 pm

Re: FallBacks or not?

Post by Zenith » Tue Feb 12, 2019 9:02 am

Thank you for all your response-advices!

Regards

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