[Pw_forum] BUG report about compatibility between he openmpi and QE

[vega]

Dear all,

I found something strange when I use QE with openmpi to calculate the surface geometry of anatase 101.
QE with openmpi could calculate very thin slabs of 1X3 101 anatase surface. But when I increase the thickness
of the slab, the system has 96 atoms or more, QE with openmpi calculation crashed and reported that the 'Stack trace terminated abnormally', then process killed on some nodes. I tried times times again, but the job crashed again and again.

I recompile the code again with the mpich2 again with the same compiler same MKL same fftw, today. 
Then I triggered the same job. The job can run smoothly with MPICH2.

So I think openmpi may have some kind of bug.

vega


=================================================================================
Vega Lew (weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
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