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• AENET_tutorial_e/example へ行く。
  • 1 (2021-01-21 (木) 00:50:09)
  • 2 (2021-01-21 (木) 00:54:29)
  • 3 (2021-01-21 (木) 13:08:42)

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* Running the TiO2 example [#p04fc2aa]
Having compiled AENET executables (*.x), let us run them by using the example provided at the AENET web page (see the [[download>http://ann.atomistic.net/download/]] section).

** Prep [#s68ea619]
In the AENET directory (~/AENET), create the example directory as
 $ cd ~/AENET
 $ mkdir examples
and change the directory
 $ cd examples
Download the example file
 $ wget http://ann.atomistic.net/files/aenet-example-01-TiO2.tar.bz2
and expand
and expand it
 $ tar jxvf aenet-example-01-TiO2.tar.bz2
to get 
 aenet-example-01-TiO2/
In this directory, we can find the following directories:

 01-generate/  02-train/  03-predict/  04-MD-ASE/  LICENSE  README  xsf/

** Training set generation [#f3902a38]

Go to the 01-generate/ directory and execute

 $ ~/AENET/src/aenet-2.0.3/bin/generate.x-2.0.3-ifort_intelmpi generate.in > generate.out

NOTE: generate.x is not parallelized with MPI or OpenMP, and submission using the queueing system may fail (at least with our system).