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<DIV><FONT face=Arial size=2>Dear all,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I found something strange when I use QE with
openmpi to calculate the surface geometry of anatase 101.</FONT></DIV>
<DIV><FONT face=Arial size=2>QE with openmpi could calculate very thin slabs of
1X3 101 anatase surface. But when I increase the thickness</FONT></DIV>
<DIV><FONT face=Arial size=2>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.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I recompile the code again with the mpich2 again
with the same compiler same MKL same fftw, today. </FONT></DIV>
<DIV><FONT face=Arial size=2>Then I triggered the same job. The job can run
smoothly with MPICH2.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>So I think openmpi may have some kind of
bug.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>vega</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV> </DIV>
<DIV><FONT face=Arial
size=2>=================================================================================<BR>Vega
Lew (weijia liu)<BR>PH.D Candidate in Chemical Engineering<BR>State Key
Laboratory of Materials-oriented Chemical Engineering<BR>College of Chemistry
and Chemical Engineering<BR>Nanjing University of Technology, 210009, Nanjing,
Jiangsu, China</FONT></DIV></BODY></HTML>