Molecular dynamics calculations

From VASP Wiki

Compilation

First of all to run molecular dynamics calculation VASP has to be compiled using the -Dtbdyn precompiler flag in the makefile.include file. A sample input using this tag would look like this:

CPP     = $(CPP_) -DHOST=\"IFC9_fftw\" \
          -Dkind8 -DNGXhalf  -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc  \
          -Dtbdyn

Main INCAR tags

  • IBRION=0: Molecular dynamics calculations are enabled by setting the IBRION tag to 0.
  • MDALGO: This tag selects the type of molecular dynamics calculations that is going to be executed (regular equations of motion, metadynamics etc.). It also includes the choice of ensemble, thermostat and barostat.


Table of Ensembles

Thermostat
Ensemble Andersen Nose-Hoover Langevin Multiple Andersen
NVE MDALGO=1 MDALGO=2 {MDALGO=3
ISIF=0 ISIF=0 ISIF=0


Thermostat
Ensemble Andersen Nose-Hoover Langevin Multiple Andersen
NVE MDALGO=1, ISIF=0 yes yes
ISIF=0
ANDERSEN_PROB=0.0 NVT MDALGO=1, ISIF=2 yes yes
µVT yes yes yes
NPT not available not available yes