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:

ls $VASP5_HOME/

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.