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4.5 Restrictions in vasp.4.X and restrictions due to parallelization

 

In most respects vasp.4.X should behave like vasp.3.2. However in vasp.4.4, IALGO=48 was redesigned to work more reliable in problematic cases. Therefore the iteration history might not be directly comparable. Vasp.4.X also subtracts the atomic energies in each iteration, vasp.3.2 does not. Once again this means that the energies written in each electronic step are not comparable.

But the parallel version (i.e. if vasp is compiled with the MPI flag) has some further restriction, some of them might be removed in the future (but to remove them a rather larger programming effort would be required, so currently there are no plans to do that).

Here is a list of features not supported by vasp.4.2 running on a parallel machine:


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Next: 5 Files used by Up: 4 Parallelization of vasp.4 Previous: 4.4 Files in parallel

MASTER USER VASP
Mon Mar 29 10:38:29 MEST 1999