VASP 5.3.5 (Build 10)


Level of support

Tier 3 NSC will not be able to help you much with this program, either because we lack the in-house experience, or because it is a test installation. In general, these types of installations are untested, and will not be updated unless you send a request to NSC.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

Installed by Weine Olovsson on 2015–06–23.

Description

Build of VASP using OpenMP

While OpenMP is not built into the VASP source code at present, it is available in the intel MKL library. For discussion, see the VASP wiki.

This installation is similar to build02, with the difference that the -openmp flag was used together with

BLAS= -mkl=parallel

and newer intel fortran compiler, intel mpi and mkl:

module add intel/15.0.3.187 impi/5.0.3.048 mkl/11.2.3

OBS: this is a version for testing purposes, not recommended for regular calculations.

How to run

Launch by mpprun using the direct path, e.g.:

mpprun /software/apps/vasp/5.3.5-01Apr14/build10/vasp

In the job script the number of threads needs to be set, for example:

export OMP_NUM_THREADS=2 

Known issues

See default version (build02).

Compilation options

Setting Value
Compiler Intel Fortran 15.0.3.187
Optimization -O2 -ip -xavx
BLAS/LAPACK MKL 11.2.3
FFTs from MKL
Scalapack support Enabled
Collective calls Enabled
MPI IntelMPI 5.0.3.048

Tests

OBS: This version is only for testing purposes, not recommended for regular calculations.