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Difference between revisions of "VCAIMAGES"

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{{TAGDEF|VCAIMAGES|[real]|-1}}
 
{{TAGDEF|VCAIMAGES|[real]|-1}}
  
Description: The tag {{TAG|VCAIMAGES}} allows to perform two different MD's with e.g. different {{TAG|POTCAR}} files and perform force averaging between the two calculations.
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Description: The tag {{TAG|VCAIMAGES}} allows to perform thermodynamic coupling constant integrations. To achive this two molecular dynamics simulations are performed with e.g. different {{TAG|POTCAR}} or {{TAG|KPOINT}} files and force averaging between the two calculations is done.
 
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The tag {{TAG|VCAIMAGES}} gives the weight of the first image. The weight of the second image is 1-{{TAG|VCAIMAGES}}. Each image needs a seperate directory with all important files in it ({{TAG|POSCAR}}, {{TAG|INCAR}}, {{TAG|KPOINTS}} and {{TAG|POTCAR}}). The subdirectories for images one
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The tag {{TAG|VCAIMAGES}} internally splits the available nodes into two groups, and each group
and two have to be named '''01''' and '''02''', respectively. The tags {{TAG|VCAIMAGES}} and {{TAG|NCORE_IN_IMAGE1}} have to be the same in the {{TAG|INCAR}} files of the parent directory and both subdirectories. {{TAG|POTCAR}}, {{TAG|POSCAR}} and {{TAG|KPOINTS}} are first seeked in the root directory, and if they do not exist they have to be in the subdirectories '''01''' or '''02'''. The {{TAG|KPOINTS}} files can differ in the subdirectories. Also the remaining {{TAG|INCAR}} tags can differ in the subdirectories.
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than performs an independent VASP calculation (this implies {{TAG|VCAIMAGES}} only works in the MPI version).  
 +
This behavior is implemented in the same way as
 +
the nudged elastic band method described under the tag {{TAG|IMAGES}}. As opposed to the nudged
 +
elastic band method, VASP creates always two images by setting the tag {{TAG|IMAGES}}=2 internally.
 +
The two calculations are performed in the subdirectories 01 and 02 (as opposed to the nudged elastic
 +
band method, the subdirectories 00 and 03  are not required). A precise description of the file
 +
reading and writing is given below.
  
Forces and energies are averaged over the two images.
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The two VASP calculations are essentially performed independently in the subdirectories 01 and 02.
 +
One the forces and energies of the two calculations are averaged, according the to tag {{TAG|VCAIMAGES}}.
 +
Specificially, the values supplied in the tag {{TAG|VCAIMAGES}} determines the weight of the calculations
 +
performed in the subdirectory 01. The weight of the second image is 1-{{TAG|VCAIMAGES}}.  
  
By setting {{TAG|VCAIMAGES}}>-1 (regardless of the value) the tag {{TAG|IMAGES}}=2 is automatically set. This means the communicator is split into two images. To set the number of cores in the first image the tag {{TAG|NCORE_IN_IMAGE1}} has to be set. The second image contains the remaining number of cores.
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File handling: When VASP is started it reads the file {{TAG|INCAR}} in the root directory.
 +
The following tags are also read from the root {{TAG|INCAR}} file:
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{{TAG|NCORE_IN_IMAGES1}}, {{TAG|IMAGES}}, {{TAG|KIMAGES}}, {{TAG|FOURORBIT}}, {{TAG|KPAR}}, {{TAG|NCORE}},
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{{TAG|NCORES_PER_BAND}}, {{TAG|NPAR}}, {{TAG|NCSHMEM}}. Subsequently, VASP
 +
splits the MPI communicator into two subgroups, and continues reading from the {{TAG|INCAR}}
 +
file in the subdirectories 01 and 02. If the INCAR files are missing, VASP will continue
 +
reading from the root INCAR file. The same logic is used from the files {{TAG|KPOINTS}} and {{TAG|POTCAR}}):
 +
if they exist in the subdirectories, they will be read from the subdirectories 01 and 02, if they
 +
are missing the files are read from the root directory. The {{TAG|POSCAR}} and all other input files
 +
are always read from the subdirectories 01 and 02. All output files (including {{TAG|OUTCAR}} and {{TAG|OSZICAR}})
 +
are always written to the subdirectories 01 and 02.
 +
 
 +
 
 +
Special handling: In some cases it might be desirable to use a different number of cores for
 +
the first image and the second imaged. For instance, this might be expedient for calculations
 +
where thermodynmic integration is performed from a coarse to a dense k-point grid.
 +
To set the number of cores in the first image the tag {{TAG|NCORE_IN_IMAGE1}} has to be set. The second image then
 +
contains the remaining cores.
  
 
== Related Tags and Sections ==
 
== Related Tags and Sections ==
{{TAG|NCORE_IN_IMAGE1}}
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{{TAG|NCORE_IN_IMAGE1| IMAGES}}
  
 
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[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Thermodynamic integration]]
 
[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Thermodynamic integration]]

Revision as of 06:25, 31 March 2020

VCAIMAGES = [real]
Default: VCAIMAGES = -1 

Description: The tag VCAIMAGES allows to perform thermodynamic coupling constant integrations. To achive this two molecular dynamics simulations are performed with e.g. different POTCAR or KPOINT files and force averaging between the two calculations is done.


The tag VCAIMAGES internally splits the available nodes into two groups, and each group than performs an independent VASP calculation (this implies VCAIMAGES only works in the MPI version). This behavior is implemented in the same way as the nudged elastic band method described under the tag IMAGES. As opposed to the nudged elastic band method, VASP creates always two images by setting the tag IMAGES=2 internally. The two calculations are performed in the subdirectories 01 and 02 (as opposed to the nudged elastic band method, the subdirectories 00 and 03 are not required). A precise description of the file reading and writing is given below.

The two VASP calculations are essentially performed independently in the subdirectories 01 and 02. One the forces and energies of the two calculations are averaged, according the to tag VCAIMAGES. Specificially, the values supplied in the tag VCAIMAGES determines the weight of the calculations performed in the subdirectory 01. The weight of the second image is 1-VCAIMAGES.

File handling: When VASP is started it reads the file INCAR in the root directory. The following tags are also read from the root INCAR file: NCORE_IN_IMAGES1, IMAGES, KIMAGES, FOURORBIT, KPAR, NCORE, NCORES_PER_BAND, NPAR, NCSHMEM. Subsequently, VASP splits the MPI communicator into two subgroups, and continues reading from the INCAR file in the subdirectories 01 and 02. If the INCAR files are missing, VASP will continue reading from the root INCAR file. The same logic is used from the files KPOINTS and POTCAR): if they exist in the subdirectories, they will be read from the subdirectories 01 and 02, if they are missing the files are read from the root directory. The POSCAR and all other input files are always read from the subdirectories 01 and 02. All output files (including OUTCAR and OSZICAR) are always written to the subdirectories 01 and 02.


Special handling: In some cases it might be desirable to use a different number of cores for the first image and the second imaged. For instance, this might be expedient for calculations where thermodynmic integration is performed from a coarse to a dense k-point grid. To set the number of cores in the first image the tag NCORE_IN_IMAGE1 has to be set. The second image then contains the remaining cores.

Related Tags and Sections

NCORE_IN_IMAGE1