If you could tell us more about what exactly error messages you get, more people could help you.
2007/6/8, Haiying He <[EMAIL PROTECTED]>:
Hi, Joachim Thank you very much for your comments. We tried with Siesta2.0.1 and so far no success. Could you please send us the arch.make file? Sincerely Haiying Joachim Hein wrote: > Hi, > > For a Bluegene, I would not bother with a SIESTA 1.3f1 version, which is > an old legacy version. SIESTA 2.0 has a couple of bugs removed and is far > superior when it comes to scalability, which is key for a BlueGene system. > While I have successfully build SIESTA 2.0 and 2.0.1 using xlf9.1 for IBM > Power5 machines, I have never tried building SIESTA 2.0 on our Bluegene. > > Please keep us posted how it goes. > > Best wishes > Joachim > > > > > >> Dear all, >> >> We are recently trying to compile siesta1.3f1p at the Bluegene in >> Juelich >> (IBM BlueGene/L, Jon von Neumann Institute fur Computing >> Froschungszentrum >> Julich), Germany. The compiler is IBM XL Fortran V10.1. But >> the results (the total energies and Fermi energies) of our test >> calculations (inputs coming with the Siesta package) show to be way off. >> I >> attach the results of this bluegene >> and our local machine (rama) for comparison. >> >> The apparent difference as I can see is as follows: >> 1) exchange and correlation energy >> 2) harris energy >> 3) SCF falls into an energy close to E_harris (harris electron density) >> for the bluegene. > -- Haiying He Department of Physics Michigan Technological University Houghton, MI 49931
