Dear Ahtoh, On Jan 19, 2013, at 1:44 PM, ????? ?????????? <tenebrosus.scriptor at gmail.com> wrote: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine cegterg (5014): > cannot allocate spsi > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
This can happen if PWscf tries to allocate more memory than available on the system. Possible solutions depend by how you run the code?. > The problem persists when turning on/off OpenMP and CUDA; both with GNU > (4.4.6) and Intel (13.0.1) compilers, MKL and reference BLAS. > > System: Intel(R) Core(TM) i7-2600K CPU @ 3.40GHz; 4 cores; 16 Gb of RAM; > 32-bit CentOS 6.2 (PAE kernel 2.6.32-220.13.1.el6.i686). and if I correctly guess you are running the serial calculation using OpenMP. Since you running with lot K point I can say that before the ortho-diagonalization step due to some additional allocations the required memory blows up. I believe that if you can share also the upper part of the output is much better to understand your problem because in a specific point QE prints the memory required for some data structures allocated during the execution. Btw, are you trying also QE-GPU? Cheers, Filippo (please mention name and institution if it is possible ;-) -- Mr. Filippo SPIGA, M.Sc. http://filippospiga.me ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130119/9667b185/attachment.html
