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| == VASP binaries ==
| | #REDIRECT [[HPC/Applications/vasp]] |
| Some options for VASP cannot be configured at runtime (by input data) but must be chosen when compiling.
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| Since no single set of compile-time choices is appropriate for all uses, a number of binaries are provided, distinguished by their name.
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| The vasp5 modules from version vasp5/5.2.12a-mkl-4 onwards
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| contain several binaries built using different sets of preprocessor flags in the Makefile.
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| Earlier modules only contain two binaries, <code>vasp</code> and <code>vasp-gamma</code>.
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| Additional binaries are provided for useful preprocessor flag combinations
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| after applying patches from the group of Graeme Henkelman (UT Austin) to the source code:
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| * [http://theory.cm.utexas.edu/vtsttools/ Transition state tools for VASP], and
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| * [http://theory.cm.utexas.edu/vtsttools/bader/ DOS Projection in Bader Volumes].
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| To verify the binaries available for a module, run, once the module has been loaded:
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| ls $VASP5_HOME/bin
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| === Available binaries and their flags ===
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| <!--
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| sed -n '/DMPI_BLOCK/s/.*"//p' embody-5.2.12a-mkl-4/build.log | uniq
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| sed -n '/DMPI_BLOCK/s/.*8000//p' embody-5.2.12a-mkl-4/build.log | uniq
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| -->
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| This table lists the names of the binaries compiled from
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| * combinations of preprocessor flags, and
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| * variants of the source code, primarily enhancing capabilities of ionic updates.
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| Choose a binary appropriate for your task and pass its name to <code>mpirun</code> in the job script.
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| There is no need for full path names.
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| Copy a sample job script from:
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| $VASP5_HOME/vasp.job
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| | |
| {| class="wikitable" cellpadding="5" style="text-align:left; font-family: monospace;"
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| |- style="background:#e4e4e4; text-align:center; font-weight: bold; font-family: sans-serif;"
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| | rowspan="2" | MD capabilities
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| | rowspan="2" | Flags used
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| | colspan="3" align="center" | Binary name
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| |- style="background:#e4e4e4; text-align:center; font-weight: bold; font-family: sans-serif;"
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| | Official source
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| | [http://theory.cm.utexas.edu/vtsttools/downloads/ Patched for VTST]
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| | [http://theory.cm.utexas.edu/vtsttools/dos/ Patched for Bader-projected DOS]
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| |-
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| ! rowspan="4" style="background:#e4e4e4; font-family: sans-serif;" | Conventional
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| | style="background:#e4e4e4;" | (none)
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| | style="background:none;" | '''vasp'''
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| | style="background:#ded;" | '''vasp-vtst'''
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| | style="background:#fee;" | '''vasp-baderdos'''
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| |-
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| | style="background:#e4e4e4;" | -DNGZhalf
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| | style="background:none;" | '''vasp-chargehalf'''
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| | style="background:#ded;" | '''vasp-vtst-chargehalf'''
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| | style="background:#fee;" | '''vasp-baderdos-chargehalf'''
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| |-
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| | style="background:#e4e4e4;" | -DwNGZhalf
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| | style="background:none;" | '''vasp-gamma'''
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| | style="background:#ded;" | '''vasp-vtst-gamma'''
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| | style="background:#fee;" | '''vasp-baderdos-gamma'''
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| |-
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| | style="background:#e4e4e4;" | -DwNGZhalf -DNGZhalf
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| | style="background:none;" | '''vasp-gamma-chargehalf'''
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| | style="background:#ded;" | '''vasp-vtst-gamma-chargehalf'''
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| | style="background:#fee;" | '''vasp-baderdos-gamma-chargehalf'''
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| |-
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| ! rowspan="4" style="background:#e4e4e4; font-family: sans-serif;" | [http://cms.mpi.univie.ac.at/vasp/vasp/Advanced_MD_techniques.html Advanced<br>MD techniques]
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| | style="background:#e4e4e4;" | -Dtbdyn
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| | style="background:#ddf;" | '''vasp-tbdyn'''
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| | rowspan="4" style="background:#f0f0f0; text-align:center; font-style:oblique; font-family: sans-serif;" | not useful
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| | rowspan="4" style="background:#f0f0f0; text-align:center; font-style:oblique; font-family: sans-serif;" | not useful
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| |-
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| | style="background:#e4e4e4;" | -Dtbdyn -DNGZhalf
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| | style="background:#ddf;" | '''vasp-tbdyn-chargehalf'''
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| |-
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| | style="background:#e4e4e4;" | -Dtbdyn -DwNGZhalf
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| | style="background:#ddf;" | '''vasp-tbdyn-gamma'''
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| |-
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| | style="background:#e4e4e4;" | -Dtbdyn -DwNGZhalf -DNGZhalf
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| | style="background:#ddf;" | '''vasp-tbdyn-gamma-chargehalf'''
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| |}
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| | |
| === Explanantion of flags ===
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| From file <code>vasp.5.2/makefile.linux_pg</code> in the souce code.
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| <pre>
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| #-----------------------------------------------------------------------
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| # possible options for CPP:
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| # NGXhalf charge density reduced in X direction
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| # wNGXhalf gamma point only reduced in X direction
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| # avoidalloc avoid ALLOCATE if possible
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| # IFC work around some IFC bugs
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| # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000 P4
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| # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (usually faster)
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| # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (faster on P4)
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| # **** definitely use -DRACCMU_DGEMV if you use the mkl library
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| #-----------------------------------------------------------------------
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| …
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| #-----------------------------------------------------------------------
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| # additional options for CPP in parallel version (see also above):
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| # NGZhalf charge density reduced in Z direction
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| # wNGZhalf gamma point only reduced in Z direction
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| # scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)
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| #-----------------------------------------------------------------------
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| </pre>
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| === Common flags ===
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| -DIFC -DRPROMU_DGEMV -DRACCMU_DGEMV -DCACHE_SIZE=16000 -DMPI -DMPI_BLOCK=8000
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| == vdW-DF functional ==
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| All binaries support the use of the [http://cms.mpi.univie.ac.at/vasp/vasp/vdW_DF_functional_Langreth_Lundqvist_et_al.html vdW-DF functional of Langreth and Lundqvist et al.]
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| No specific preparations are needed other than setting the INCAR flags as documented. The binaries will find the required precalculated kernel file <code>vdw_kernel.bindat</code> by means of the environment variable <code>$VASP5_HOME</code> which is set by the module. This is a Carbon-specific extension.
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