Dear Uses, I have sent this error to the QE-GPU forum nearly 2 weeks ago; however, I didn't receive any reply. Maybe in QE forum one can help, so I repeat here:
I parepared an input for relaxation of carbon nanotube that is in periodic form only in one-dimension with carbon monoxide in it. While it runs with pw.x, it encounter with error by pw-gpu. Both programs are on the same machine, but in different directory ( pw.x is in espresso-5.0.3, pw-gpu is in espresso-503). I installed the patch files on both programs. I used MPICH and ifort (comoserxe 2013 update 2) for both. I compiled pw-gpu.x without magma, as I saw some errors such as cdiaghg error related to it. I used core-i7 and GTX-660Ti, all for test. I used pw-gpu.x on this system to run 1*1*3 supercell of carbon nanotube without any problem. The only difference of this new input with its pure form comes back to the presence of CO inside it and vacuum in x and y direction. My GPU has only 2G and my system has 8G (the system is only for test). I attached both input and outputs (output of pw-gpu.x comes with error before starting diagonalization step, but the output of pw.x has no problem. However, I canceled the pw.x when I ensured that everything is ok due to its high cpu-time on core-i7). I will thank if anybody can help. 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. -------------- next part -------------- A non-text attachment was scrubbed... Name: 55_113_CO_inside_ontop.in Type: application/octet-stream Size: 2608 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140614/aa326486/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: 55_113_CO_inside_ontop.out Type: application/octet-stream Size: 21134 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140614/aa326486/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: 55_113_CO_inside_ontop_gpu.out Type: application/octet-stream Size: 15098 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140614/aa326486/attachment-0002.obj
