DDD Energy Manual - Revision history

Nbertin at 00:03, 15 June 2018

2018-06-15T00:03:21Z

← Older revision		Revision as of 00:03, 15 June 2018
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	make		make

	Make sure that the compilation mode is set to <tt>SERIAL</tt> in the global makefile.setup file before compiling. Use flag <tt>-D_ENERGY_GPU</tt> to enable GPU computations. Successful compilation will create executable <tt>paradiseng</tt> in the global <tt>bin/</tt> folder.		Make sure that the compilation mode is set to <tt>SERIAL</tt> in the global makefile.setup file before compiling. Use flag <tt>-D_ENERGY_GPU</tt> to enable GPU computations. Use flag <tt>-D_SPECTRAL</tt> to enable calculations using the spectral method (see Bertin, arXiv, 2018 [https://arxiv.org/pdf/1804.00803.pdf PDF]). The spectral method requires the FFTW library to be installed (see instructions to install FFTW [[Install_FFTW3 \| here]]). Compile without flag <tt>-D_SPECTRAL</tt> if FFTW is not installed. Successful compilation will create executable <tt>paradiseng</tt> in the global <tt>bin/</tt> folder.

	== Usage ==		== Usage ==
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	* <tt>rclarge2</tt>: value for the second large core radius used in the regularization procedure		* <tt>rclarge2</tt>: value for the second large core radius used in the regularization procedure
	* <tt>GPU</tt>: toogle to enable GPU-accelerated calculations		* <tt>GPU</tt>: toogle to enable GPU-accelerated calculations
	* <tt>spectral</tt>: toogle to use the spectral approach (see Bertin, arXiv, 2018) to evaluate the volume-based energy (very efficient). When the spectral method is used, the number of periodic images (<tt>numPBCimg</tt>) is ignored, and the values of the large core radius (<tt>rclarge1</tt> and <tt>rclarge2</tt>) are automatically re-calculated based on the grid resolution <tt>numGrid</tt>. The spectral method is not compatible with GPU calculation as of now.		* <tt>spectral</tt>: toogle to use the spectral approach (see Bertin, arXiv, 2018 [https://arxiv.org/pdf/1804.00803.pdf PDF]) to evaluate the volume-based energy (very efficient). When the spectral method is used, the number of periodic images (<tt>numPBCimg</tt>) is ignored, and the values of the large core radius (<tt>rclarge1</tt> and <tt>rclarge2</tt>) are automatically re-calculated based on the grid resolution <tt>numGrid</tt>. The spectral method is not compatible with GPU calculation as of now.

	As an example, the following lines can be added at the end of any existing control file in order to use it with tool <tt>paradiseng</tt>:		As an example, the following lines can be added at the end of any existing control file in order to use it with tool <tt>paradiseng</tt>:

Nbertin at 19:54, 24 May 2018

2018-05-24T19:54:16Z

Nbertin: Created page with "
DDD Energy calculation

DDD Energy Manuals

..."

2018-05-24T19:46:44Z

Created page with "<P ALIGN="CENTER">DDD Energy calculation</P> <P ALIGN="CENTER"><FONT SIZE="+2" color="darkred"><STRONG> DDD Energy Manuals</STRONG></font></P> <DIV> <P ALIGN="CENTER"><STRONG>..."

New page
<P ALIGN="CENTER">DDD Energy calculation</P>
<P ALIGN="CENTER"><FONT SIZE="+2" color="darkred"><STRONG>
DDD Energy Manuals</STRONG></font></P>
<DIV>
<P ALIGN="CENTER"><STRONG>Nicolas Bertin</STRONG></P>
</DIV>
<DIV>
<P ALIGN="CENTER">May 2018</P>
</DIV>

<HR>

This page details how to use the DDD energy calculation tool (see Bertin and Cai, JMPS, 2018) to compute the stored energy associated with periodic, discrete dislocation structures generated from ParaDiS.

== Compilation ==

The DDD energy calculation tool is located in directory <tt>utilities/energy</tt> of the ParaDiS code. The compilation of the code is performed with

cd utilities/energy
make

Make sure that the compilation mode is set to <tt>SERIAL</tt> in the global makefile.setup file before compiling. Use flag <tt>-D_ENERGY_GPU</tt> to enable GPU computations. Successful compilation will create executable <tt>paradiseng</tt> in the global <tt>bin/</tt> folder.

== Usage ==

=== Input files ===

The DDD energy tool requires the same input files as the ParaDiS code, i.e. a control file and a data file. The calculation of the energy is performed using the following command:

./paradiseng -d file.data file.ctrl

The control file for the energy tool <tt>paradiseng</tt> requires some additional parameters compared to the original control files used for ParaDiS simulations. There are 6 additional parameters that are specific to the energy calculation and that must be specified in the control file:

* <tt>numPBCimg</tt>: number of periodic images (in each direction) to be considered in the calculation
* <tt>numGrid</tt>: resolution of the grid (in each direction) used to calculate the volume-based energy
* <tt>rclarge1</tt>: value for the first large core radius used in the regularization procedure
* <tt>rclarge2</tt>: value for the second large core radius used in the regularization procedure
* <tt>GPU</tt>: toogle to enable GPU-accelerated calculations
* <tt>spectral</tt>: toogle to use the spectral approach (see Bertin, 2018) to evaluate the volume-based energy (very efficient). When the spectral method is used, the number of periodic images (<tt>numPBCimg</tt>) is ignored, and the values of the large core radius (<tt>rclarge1</tt> and <tt>rclarge2</tt>) are automatically re-calculated based on the grid resolution <tt>numGrid</tt>. The spectral method is not compatible with GPU calculation as of now.

As an example, the following lines can be added at the end of any existing control file in order to use it with tool <tt>paradiseng</tt>:

##----------------------------------
## ENERGY
##----------------------------------
numPBCimg = 3
numGrid = 64
rclarge1 = 1000.0
rclarge2 = 1500.0
GPU = 1
spectral = 0

=== Examples ===

Examples of input files to compute the energy of DDD configurations are provided in

utilities/energy/examples

The examples can be run using the following commands:

cd utilities/energy/examples
../../../bin/paradiseng -d taylor_edge_20.data taylor_edge_20.ctrl
../../../bin/paradiseng -d rs0001.data rs0001.ctrl

The value of the stored energy is outputted in the console and in file <tt>energy.dat</tt>. File <tt>energy.dat</tt> is created in the output directory of the simulation (specified with control parameter <tt>dirname</tt>). The first column is the dislocation density (<math>m^{-2}</math>), and the second the value of the stored energy (<math>J/b^3</math>).

← Older revision		Revision as of 19:54, 24 May 2018
Line 1:		Line 1:
	<P ALIGN="CENTER">DDD Energy calculation</P>		<P ALIGN="CENTER">DDD Energy calculation</P>
	<P ALIGN="CENTER"><FONT SIZE="+2" color="darkred"><STRONG>		<P ALIGN="CENTER"><FONT SIZE="+2" color="darkred"><STRONG>
	DDD Energy ~~Manuals~~</STRONG></font></P>		DDD Energy Manual</STRONG></font></P>
	<DIV>		<DIV>
	<P ALIGN="CENTER"><STRONG>Nicolas Bertin</STRONG></P>		<P ALIGN="CENTER"><STRONG>Nicolas Bertin</STRONG></P>
Line 38:		Line 38:
	* <tt>rclarge2</tt>: value for the second large core radius used in the regularization procedure		* <tt>rclarge2</tt>: value for the second large core radius used in the regularization procedure
	* <tt>GPU</tt>: toogle to enable GPU-accelerated calculations		* <tt>GPU</tt>: toogle to enable GPU-accelerated calculations
	* <tt>spectral</tt>: toogle to use the spectral approach (see Bertin, 2018) to evaluate the volume-based energy (very efficient). When the spectral method is used, the number of periodic images (<tt>numPBCimg</tt>) is ignored, and the values of the large core radius (<tt>rclarge1</tt> and <tt>rclarge2</tt>) are automatically re-calculated based on the grid resolution <tt>numGrid</tt>. The spectral method is not compatible with GPU calculation as of now.		* <tt>spectral</tt>: toogle to use the spectral approach (see Bertin, arXiv, 2018) to evaluate the volume-based energy (very efficient). When the spectral method is used, the number of periodic images (<tt>numPBCimg</tt>) is ignored, and the values of the large core radius (<tt>rclarge1</tt> and <tt>rclarge2</tt>) are automatically re-calculated based on the grid resolution <tt>numGrid</tt>. The spectral method is not compatible with GPU calculation as of now.

	As an example, the following lines can be added at the end of any existing control file in order to use it with tool <tt>paradiseng</tt>:		As an example, the following lines can be added at the end of any existing control file in order to use it with tool <tt>paradiseng</tt>:
Line 64:		Line 64:
	../../../bin/paradiseng -d rs0001.data rs0001.ctrl		../../../bin/paradiseng -d rs0001.data rs0001.ctrl

	The value of the stored energy is outputted in the console and in file <tt>energy.dat</tt>. File <tt>energy.dat</tt> is created in the output directory of the simulation (specified with control parameter <tt>dirname</tt>). The first column is the dislocation density (<math>m^{-2}</math>), and the second the value of the stored energy (<math>J/b^3</math>).		The value of the stored energy is outputted in the console and in file <tt>energy.dat</tt>. File <tt>energy.dat</tt> is created in the output directory of the simulation (specified with control parameter <tt>dirname</tt>). The first column is the dislocation density (<math>m^{-2}</math>), and the second column is the value of the stored energy (<math>J/b^3</math>).

DDD Energy Manual - Revision history

Nbertin at 00:03, 15 June 2018

Nbertin at 19:54, 24 May 2018

Nbertin: Created page with "DDD Energy calculation DDD Energy Manuals ..."

Nbertin: Created page with "
DDD Energy calculation

DDD Energy Manuals

..."