- 追加された行はこの色です。
- 削除された行はこの色です。
* 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/
I prepared sample job scripts for AENET to be used in our smith cluster system, which are located in
~ikutaro/AENET/example/scripts
and those for generation, training, and prediction are respectively,
- qsub_generate.sh
- qsub_train.sh
- qsub_predict.sh
** 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).
NOTE: generate.x is not parallelized with MPI or OpenMP, and the number of cores used should be 1 when submitting the job using the queueing system.
Or using a job script:
$ qsub qsub_generate.sh
In this example, the file "TiO2.train" is generated, and will be used in the training.
** Potential training [#x338bcd1]
Go to the 02-train/ directory and execute the following (for example, depending on your system)
$ mpirun -np 8 ~/AENET/src/aenet-2.0.3/bin/train.x-2.0.3-ifort_intelmpi train.in > train.out
Using a job script:
$ qsub qsub_train.sh
When the training is finished, we obtain the following potentials
- O.10tw-10tw.ann
- Ti.10tw-10tw.ann
which will be used in the prediction.
** Using the potential to predict energy and forces [#wa7bbddf]
Go to the 03-predict/ directory and execute the following (for example, depending on your system)
$ mpirun -np 8 ~/AENET/src/aenet-2.0.3/bin/predict.x-2.0.3-ifort_intelmpi predict.in > predict.out
Make sure that there are ANN potentials generated in the previous step.
Using a job script:
$ qsub qsub_predict.sh