[Pw_forum] A "relax" input runs on CPU (pw.x) but not on CPU-GPU (pw-gpu.x)

[Reza Behjatmanesh-Ardakani]

Dear Filippo

Due to the nature of QE which is iterative, I think lack of ECC and even double precision floating point in gaming cards (GTX) comparing to tesla cards

is not serious problem for QE-GPU. Some authors have checked this for AMBER molecular dynamics simulation code. See following site:


http://www.hpcwire.com/2014/03/13/ecc-performance-price-worth-gpus


and see the following paper:


www.rosswalker.co.uk/papers/2014_03_ECC_AMBER_Paper_10.1002_cpe.3232.pdf



I encourage the users of QE-GPU to test it for QE, and report the difference on the site.
 
PS: to be able to test the results for GTX and TESLA, it is needed QE-GPU code to be run on GTX :-)


With the Best Regards

   Reza Behjatmanesh-Ardakani
   Associate Professor of Physical Chemistry
   Address:
   Department of Chemistry,
   School of Science,
   Payame Noor University (PNU),
   Ardakan,
   Yazd,
   Iran.
   E-mails: 
          1- reza_b_m_a at yahoo.com (preferred),
          2- behjatmanesh at pnu.ac.ir, 
          3- reza.b.m.a at gmail.com.