[Wien] lapw1(c)_mpi crash in the initialization procedure

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Wed Mar 16 14:29:39 CET 2005


> The modules.F file should contain the line

I just compared the modules.F versions of WIEN2k with the one sent by 
Renate.
Besides the   BLOCKSIZE=48    vs   80, there is a small difference when 
setting LLD, but for me this looks not so important (though it may be in 
special cases).

<       lld = max(1,numroc(N, blocksize, myrow, 0, npe))
---
>       lld = numroc(N, blocksize, myrow, 0, npe)


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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