|
|
| (16 intermediate revisions by the same user not shown) |
| Line 1: |
Line 1: |
| == VASP binaries ==
| | #REDIRECT [[HPC/Applications/vasp]] |
| The vasp5 modules from version vasp5/5.2.12a-mkl-4 onwards
| |
| contain several binaries built using different sets of preprocessor flags in the Makefile.
| |
| Modules with earlier versions only contain 2 binaries, <code>vasp</code> and <code>vasp-gamma</code>.
| |
| In addition, those binaries are provided once more with the inclusion of the
| |
| [http://theory.cm.utexas.edu/vtsttools/ transition state tools for VASP by Graeme Henkelman].
| |
| | |
| To verify the binaries available for a module, run, once the module has been loaded:
| |
| ls $VASP5_HOME/bin
| |
| | |
| Copy a sample job script from:
| |
| $VASP5_HOME/vasp.job
| |
| | |
| Choose a binary appropriate for your task and pass it to <code>mpirun</code> in the job script. There is no need for full path names.
| |
| | |
| === Available binaries and their flags ===
| |
| <!--
| |
| sed -n '/DMPI_BLOCK/s/.*"//p' embody-5.2.12a-mkl-4/build.log | uniq
| |
| sed -n '/DMPI_BLOCK/s/.*8000//p' embody-5.2.12a-mkl-4/build.log | uniq
| |
| -->
| |
| {| class="wikitable" cellpadding="5" style="text-align:left; font-family: monospace;"
| |
| |- style="background:#eee; text-align:center; font-weight: bold; font-family: sans-serif;"
| |
| | rowspan="2" | MD capabilities
| |
| | rowspan="2" | Flags used
| |
| | colspan="2" align="center" | Binary name
| |
| |- style="background:#eee; text-align:center; font-weight: bold; font-family: sans-serif;"
| |
| | Regular source
| |
| | [http://theory.cm.utexas.edu/vtsttools/downloads/ VTST-patched source]
| |
| |-
| |
| ! rowspan="4" style="font-family: sans-serif;" | Conventional
| |
| | (none)
| |
| | '''vasp'''
| |
| | style="background:#efe;" | '''vasp-vtst'''
| |
| |-
| |
| | -DNGZhalf
| |
| | '''vasp-chargehalf'''
| |
| | style="background:#efe;" | '''vasp-vtst-chargehalf'''
| |
| |-
| |
| | -DwNGZhalf
| |
| | '''vasp-gamma'''
| |
| | style="background:#efe;" | '''vasp-vtst-gamma'''
| |
| |-
| |
| | -DwNGZhalf -DNGZhalf
| |
| | '''vasp-gamma-chargehalf'''
| |
| | style="background:#efe;" | '''vasp-vtst-gamma-chargehalf'''
| |
| |- style="background:#eef;"
| |
| ! rowspan="4" style="font-family: sans-serif;" | [http://cms.mpi.univie.ac.at/vasp/vasp/Advanced_MD_techniques.html Advanced<br>MD techniques]
| |
| | -Dtbdyn
| |
| | '''vasp-tbdyn'''
| |
| | style="background:#dee;" | '''vasp-vtst-tbdyn'''
| |
| |- style="background:#eef;"
| |
| | -Dtbdyn -DNGZhalf
| |
| | '''vasp-tbdyn-chargehalf'''
| |
| | style="background:#dee;" | '''vasp-vtst-tbdyn-chargehalf'''
| |
| |- style="background:#eef;"
| |
| | -Dtbdyn -DwNGZhalf
| |
| | '''vasp-tbdyn-gamma'''
| |
| | style="background:#dee;" | '''vasp-vtst-tbdyn-gamma'''
| |
| |- style="background:#eef;"
| |
| | -Dtbdyn -DwNGZhalf -DNGZhalf
| |
| | '''vasp-tbdyn-gamma-chargehalf'''
| |
| | style="background:#dee;" | '''vasp-vtst-tbdyn-gamma-chargehalf'''
| |
| |}
| |
| | |
| === Common flags ===
| |
| -DIFC -DRPROMU_DGEMV -DRACCMU_DGEMV -DCACHE_SIZE=16000 -DMPI -DMPI_BLOCK=8000
| |
| | |
| === Explanantion of flags ===
| |
| From <code>vasp.5.2/makefile.linux_pg</code>
| |
| <pre>
| |
| #-----------------------------------------------------------------------
| |
| # possible options for CPP:
| |
| # NGXhalf charge density reduced in X direction
| |
| # wNGXhalf gamma point only reduced in X direction
| |
| # avoidalloc avoid ALLOCATE if possible
| |
| # IFC work around some IFC bugs
| |
| # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000 P4
| |
| # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (usually faster)
| |
| # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (faster on P4)
| |
| # **** definitely use -DRACCMU_DGEMV if you use the mkl library
| |
| #-----------------------------------------------------------------------
| |
| …
| |
| #-----------------------------------------------------------------------
| |
| # additional options for CPP in parallel version (see also above):
| |
| # NGZhalf charge density reduced in Z direction
| |
| # wNGZhalf gamma point only reduced in Z direction
| |
| # scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)
| |
| #-----------------------------------------------------------------------
| |
| </pre>
| |
| | |
| == vdW-DF functional ==
| |
| 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.]
| |
| | |
| 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.
| |