Dear all:
Below my comment is based not only on Wien2k but on other
ab-initio/first-principles codes in which relatively larger memory is
consumed and the number of iteration is fewer, than, say, molecular
dynamics codes.
With the introduction of an mpi benchmark (thanks Peter), I would like
I think I am using $SCRATCH. In my .cshrc file, I have the line,
setenv SCRATCH ./
This machine is a shared memory machine, 4 CPUs in one node. Since the
communication between nodes is slow, I only use one node in k-point
parallel style NOT MPI parallel.
The same thing happens on our IBM Linux
I can hardly help without more info. Anyway, without a local SCRATCh dir
even without $para it should be ok.
(execute vec2old_lapw -p on the commandline in this subdir.
What do you get ? Eventually change the first line of the script to -fx.)
Yes, of course the iterative diagonalization needs
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