HPC/Applications/vasp5

VASP binaries

The vasp5 modules as of version vasp5/5.2.12a-mkl-4 contain several binaries, determined by preprocessor flags in the Makefile as shown.

To inspect the available binaries:

ls $VASP5_HOME/bin

Available binaries and their flags

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.