Three molecular dynamics algorithm (Numerov, Verlet, Blanes and Moanes) allow to perform simulations in real (simulated) time, see ionmov. The displacement of atoms may be computed according to Newton's law, or by adding a friction force to it. Nose-Hoover thermostat is available with Verlet algorithm. Langevin dynamics is also available.
Specified lattice parameters, or angles, or atomic positions, can be kept fixed if needed, see topic_GeoConstraints.
The trajectories can be analyzed thanks to the APPA postprocessor.
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Compulsory input variables:
... dtion [Delta Time for IONs]
... ionmov [IONic MOVEs]
... mdtemp [Molecular Dynamics TEMPeratures]
Basic input variables:
... nnos [Number of NOSe masses]
... ntime [Number of TIME steps]
... qmass [Q thermostat MASS]
... vel [VELocity]
... vis [VIScosity]
Useful input variables:
... friction [internal FRICTION coefficient]
... nctime [NetCdf TIME between output of molecular dynamics informations]
... noseinert [NOSE thermostat INERTia factor]
... restartxf [RESTART from (X,F) history]
Input variables for experts:
... bmass [Barostat MASS]
... delayperm [DELAY between trials to PERMUTE atoms]
... densfor_pred [DENSity and FORces PREDictor]
... diismemory [Direct Inversion in the Iterative Subspace MEMORY]
... extrapwf [flag - EXTRAPolation of the Wave-Functions]
... mdwall [Molecular Dynamics WALL location]
... signperm [SIGN of PERMutation potential]
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tests/fast/Input: t21.in t29.in
tests/mpiio/Input: t21.in t22.in
tests/paral/Input: t21.in t22.in t23.in
tests/v2/Input: t88.in
tests/v3/Input: t40.in
tests/v5/Input: t01.in t03.in t04.in
tests/v8/Input: t12.in
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