* 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 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).