[Pw_forum] Problem in running GPU version of PW on big input

Filippo Spiga spiga.filippo at gmail.com
Thu Mar 6 22:55:00 CET 2014

Dear 马璐 ,

first of all I do suggest to try to run at least one iteration using the standard CPU-only pw.x. In principle if the CPU-only code works then QE-GPU can run (if the computation blows up or numbers are wrong... this is a different story).

On Mar 5, 2014, at 1:53 PM, 马璐 <somnusfish at gmail.com> wrote:
> I get the following messages:
>> [root at node

>> 19 CHNO]# mpirun -np 2 ../bin/pw-gpu.x -in CHNO.scf.in > gup0.5.txt
>> --------------------------------------------------------------------------
>> mpirun noticed that the job aborted, but has no info as to the process
>> that caused that situation.
>> —————————————————————————————————————

There are no real error messages, it is clear to understand what went wrong. Please recompile the code and send back the config.log (saved under GPU/install/). can you share more details about the hardware?

One good best practice:

>> [root at node19 CHNO]# mpirun -np 2 ../bin/pw-gpu.x -in CHNO.scf.in > gup0.95.txt

Do not run as a root. Never.


Mr. Filippo SPIGA, M.Sc.
http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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