noncollinear compile

Questions regarding compilation of VASP on various platforms.

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noncollinear compile

#1 Post by jghe » Sat Aug 10, 2013 2:44 pm

Hi All,

I can compile the noncollinear version VASP on our new cluster but it failed after 5 steps, the error is listed as following:

entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.836467743710E+02 0.83647E+02 -0.58215E+03 32768 0.739E+02
DAV: 2 -0.156876572145E+01 -0.85216E+02 -0.79466E+02 51120 0.147E+02
DAV: 3 -0.708089190908E+01 -0.55121E+01 -0.54973E+01 41472 0.416E+01
DAV: 4 -0.712675380381E+01 -0.45862E-01 -0.45857E-01 44976 0.467E+00
DAV: 5 -0.712732207402E+01 -0.56827E-03 -0.56826E-03 42384 0.518E-01 0.234E+00
Error EDDDAV: Call to ZHEGV failed. Returncode = 49 2 32

The collinear version works well on the same machine. I also could use noncollinear version do the collinear calculation (no any error).
I changed MKL, it does not work neither.
Any suggest?

Thank you!

Last edited by jghe on Sat Aug 10, 2013 2:44 pm, edited 1 time in total.