HPC/Applications/vasp5: Difference between revisions
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== VASP binaries == | == VASP binaries == | ||
The vasp5 modules | The vasp5 modules from version vasp5/5.2.12a-mkl-4 onwards | ||
built using different sets of preprocessor flags in the Makefile. | 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>. | 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 | |||
[http://theory.cm.utexas.edu/vtsttools/downloads/ VTST patch by Graeme Henkelman] applied. | |||
To | To verify the binaries available for a module, run, once the module has been loaded: | ||
ls $VASP5_HOME/bin | ls $VASP5_HOME/bin | ||
| Line 19: | Line 21: | ||
{| class="wikitable" cellpadding="5" style="text-align:left; font-family: monospace;" | {| class="wikitable" cellpadding="5" style="text-align:left; font-family: monospace;" | ||
|- style="background:#eee; text-align:center; font-weight: bold; font-family: sans-serif;" | |- style="background:#eee; text-align:center; font-weight: bold; font-family: sans-serif;" | ||
| rowspan="2" | MD capabilities | |||
| rowspan="2" | Flags used | | rowspan="2" | Flags used | ||
| colspan="2" align="center" | Binary name | | colspan="2" align="center" | Binary name | ||
|- style="background:#eee; text-align:center; font-weight: bold; font-family: sans-serif;" | |- style="background:#eee; text-align:center; font-weight: bold; font-family: sans-serif;" | ||
| Regular | | Regular source | ||
| VTST-patched | | VTST-patched source | ||
|- | |- | ||
! rowspan="4" style="font-family: sans-serif;" | Conventional | |||
| (none) | | (none) | ||
| '''vasp''' | | '''vasp''' | ||
| Line 41: | Line 45: | ||
| style="background:#efe;" | '''vasp-vtst-gamma-chargehalf''' | | style="background:#efe;" | '''vasp-vtst-gamma-chargehalf''' | ||
|- style="background:#eef;" | |- 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 | | -Dtbdyn | ||
| '''vasp-tbdyn''' | | '''vasp-tbdyn''' | ||
Revision as of 16:05, March 19, 2012
VASP binaries
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, vasp and vasp-gamma.
In addition, those binaries are provided once more with the
VTST patch by Graeme Henkelman applied.
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 mpirun in the job script. There is no need for full path names.
Available binaries and their flags
| MD capabilities | Flags used | Binary name | |
| Regular source | VTST-patched source | ||
| Conventional | (none) | vasp | vasp-vtst |
|---|---|---|---|
| -DNGZhalf | vasp-chargehalf | vasp-vtst-chargehalf | |
| -DwNGZhalf | vasp-gamma | vasp-vtst-gamma | |
| -DwNGZhalf -DNGZhalf | vasp-gamma-chargehalf | vasp-vtst-gamma-chargehalf | |
| Advanced MD techniques |
-Dtbdyn | vasp-tbdyn | vasp-vtst-tbdyn |
| -Dtbdyn -DNGZhalf | vasp-tbdyn-chargehalf | vasp-vtst-tbdyn-chargehalf | |
| -Dtbdyn -DwNGZhalf | vasp-tbdyn-gamma | vasp-vtst-tbdyn-gamma | |
| -Dtbdyn -DwNGZhalf -DNGZhalf | vasp-tbdyn-gamma-chargehalf | vasp-vtst-tbdyn-gamma-chargehalf | |
Common flags
-DIFC -DRPROMU_DGEMV -DRACCMU_DGEMV -DCACHE_SIZE=16000 -DMPI -DMPI_BLOCK=8000
Explanantion of flags
From vasp.5.2/makefile.linux_pg
#----------------------------------------------------------------------- # 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) #-----------------------------------------------------------------------
vdW-DF functional
All binaries support the use of the 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 vdw_kernel.bindat by means of the environment variable $VASP5_HOME which is set by the module. This is a Carbon-specific extension.