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• AENET_tutorial_e/example へ行く。
  • 1 (2021-01-21 (木) 00:50:09)
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Running the TiO2 example †

Having compiled AENET executables (*.x), let us run them by using the example provided at the AENET web page (see the download section).

Prep †

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 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 †

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).