Molecular dynamics calculations: Difference between revisions
| Line 18: | Line 18: | ||
| Ensemble || Andersen || Nose-Hoover || Langevin || Multiple Andersen | | Ensemble || Andersen || Nose-Hoover || Langevin || Multiple Andersen | ||
|- | |- | ||
| rowspan="3" |NVE||{{TAG|MDALGO}}=1 || {{TAG|MDALGO}}=2 || {{TAG|MDALGO}}=3 | | rowspan="3" |NVE||{{TAG|MDALGO}}=1 || {{TAG|MDALGO}}=2 || {{TAG|MDALGO}}=3 | | ||
|- | |- | ||
|{{TAG|ISIF}}=0 ||{{TAG|ISIF}}=0 ||{{TAG|ISIF}}=0 | |{{TAG|ISIF}}=0 ||{{TAG|ISIF}}=0 ||{{TAG|ISIF}}=0 | | ||
|- | |- | ||
|{{TAG|ANDERSEN_PROB}}=0.0 || || | |{{TAG|ANDERSEN_PROB}}=0.0 || || | | ||
|- | |- | ||
| rowspan="2"|NVT || {{TAG|MDALGO}}=1, {{TAG|ISIF}}=2 || {{TAG|MDALGO}}=2 || {{TAG|MDALGO}}=3 | | | rowspan="2"|NVT || {{TAG|MDALGO}}=1, {{TAG|ISIF}}=2 || {{TAG|MDALGO}}=2 || {{TAG|MDALGO}}=3 | | ||
|- | |- | ||
|{{TAG|ISIF}}=2 ||{{TAG|ISIF}}=2 ||{{TAG|ISIF}}=2 | |{{TAG|ISIF}}=2 ||{{TAG|ISIF}}=2 ||{{TAG|ISIF}}=2 | | ||
|- | |- | ||
| µVT || yes || yes || yes || | | µVT || yes || yes || yes || | ||
|- | |- | ||
| rowspan="2"|NPT || not available || not available || {{TAG|MDALGO}}=3 | | rowspan="2"|NPT || not available || not available || {{TAG|MDALGO}}=3 | | ||
|- | |- | ||
| || || || {{TAG|ISIF}}=3 | | | || || || {{TAG|ISIF}}=3 | | ||
|} | |} | ||
Revision as of 10:01, 29 May 2019
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.
Combination of Ensembles and thermostats
Thermostat Ensemble Andersen Nose-Hoover Langevin Multiple Andersen NVE MDALGO=1 MDALGO=2 MDALGO=3 | ISIF=0 ISIF=0 ISIF=0 | ANDERSEN_PROB=0.0 NVT MDALGO=1, ISIF=2 MDALGO=2 MDALGO=3 | ISIF=2 ISIF=2 ISIF=2 | µVT yes yes yes NPT not available not available MDALGO=3 | ISIF=3 |