In the WIEN2k 14.2 userguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ] on page 80, it
says:
/lapw0_mpi is parallelized over the number of atoms and with a parallel
FFT, which is important in case you have large FFT grids. This method
leads to good scalability as long as there are more atoms than processors./
As the second sentence above says, you can use 128 cores or less, but
you should NOT use more cores than that.
In the post at that link, the structure had 8 atoms, but the .machines
file was set to use 48 cores. So the .machines file needed to be
changed to not use more than 8 cores.
On 6/24/2016 7:53 AM, Wangwei Lan wrote:
Dear WIEN2K user,
I am now doing parallel calculation on lapw0, one thing I notice is
that, lapw0 is only paralleled over atoms, as discussed here
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06622.html
In my case, I have a 4x4x4 supercell, and in total 128 atoms, so that
requires 128 cores. However, it's seems impossible for me to use so
many cores at this time. Is my understanding correct on this issue?
Does anyone have a good idea on how to solve this problem? Thanks in
advance.
Best Regards
Wangwei Lan
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