HPC/Applications/vasp5
VASP binaries
The vasp5 modules as of version vasp5/5.2.12a-mkl-4 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.
To inspect the available binaries, 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
| Binary name | Flags used |
|---|---|
| vasp | (none) |
| vasp-chargehalf | -DNGZhalf |
| vasp-gamma | -DwNGZhalf |
| vasp-gamma-chargehalf | -DwNGZhalf -DNGZhalf |
| vasp-tbdyn | -Dtbdyn |
| vasp-tbdyn-chargehalf | -DNGZhalf -Dtbdyn |
| vasp-tbdyn-gamma | -DwNGZhalf -Dtbdyn |
| vasp-tbdyn-gamma-chargehalf | -DwNGZhalf -DNGZhalf -Dtbdyn |
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.