第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Running the TiO2 example [#p04fc2aa]
Having compiled AENET executables (*.x), let us run them ...
** Prep [#s68ea619]
In the AENET directory (~/AENET), create the example dire...
$ cd ~/AENET
$ mkdir examples
and change the directory
$ cd examples
Download the example file
$ wget http://ann.atomistic.net/files/aenet-example-01-T...
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/ LICENS...
I prepared sample job scripts for AENET to be used in our...
~ikutaro/AENET/example/scripts
and those for generation, training, and prediction are re...
- 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_int...
NOTE: generate.x is not parallelized with MPI or OpenMP, ...
Or using a job script:
$ qsub qsub_generate.sh
In this example, the file "TiO2.train" is generated, and ...
** Potential training [#x338bcd1]
Go to the 02-train/ directory and execute the following (...
$ mpirun -np 8 ~/AENET/src/aenet-2.0.3/bin/train.x-2.0.3...
Using a job script:
$ qsub qsub_train.sh
When the training is finished, we obtain the following po...
- O.10tw-10tw.ann
- Ti.10tw-10tw.ann
which will be used in the prediction.
** Using the potential to predict energy and forces [#wa7...
Go to the 03-predict/ directory and execute the following...
$ mpirun -np 8 ~/AENET/src/aenet-2.0.3/bin/predict.x-2.0...
Make sure that there are ANN potentials generated in the ...
Using a job script:
$ qsub qsub_predict.sh
終了行:
* Running the TiO2 example [#p04fc2aa]
Having compiled AENET executables (*.x), let us run them ...
** Prep [#s68ea619]
In the AENET directory (~/AENET), create the example dire...
$ cd ~/AENET
$ mkdir examples
and change the directory
$ cd examples
Download the example file
$ wget http://ann.atomistic.net/files/aenet-example-01-T...
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/ LICENS...
I prepared sample job scripts for AENET to be used in our...
~ikutaro/AENET/example/scripts
and those for generation, training, and prediction are re...
- 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_int...
NOTE: generate.x is not parallelized with MPI or OpenMP, ...
Or using a job script:
$ qsub qsub_generate.sh
In this example, the file "TiO2.train" is generated, and ...
** Potential training [#x338bcd1]
Go to the 02-train/ directory and execute the following (...
$ mpirun -np 8 ~/AENET/src/aenet-2.0.3/bin/train.x-2.0.3...
Using a job script:
$ qsub qsub_train.sh
When the training is finished, we obtain the following po...
- O.10tw-10tw.ann
- Ti.10tw-10tw.ann
which will be used in the prediction.
** Using the potential to predict energy and forces [#wa7...
Go to the 03-predict/ directory and execute the following...
$ mpirun -np 8 ~/AENET/src/aenet-2.0.3/bin/predict.x-2.0...
Make sure that there are ANN potentials generated in the ...
Using a job script:
$ qsub qsub_predict.sh
ページ名:
![[PukiWiki]](image/logo_state-senri3_80x80.png "[PukiWiki]"){kind=logo}
