[QE-users] QE-GPU Installation on i9/RTX4070 setup

[Paolo Giannozzi]

On 2/5/25 12:09, R T Phillips via users wrote:

> After installation of the nvhpc, nvaccelinfo produces the following 
> output. Does this demonstrate that a "proper parallel environment" can 
> be detected, as mentioned in the QE Guide?

it demonstrates that you have a GPU, but little more than that:
   "proper parallel environment" == "MPI libraries + fortran compiler".
You do not need MPI if you have just one GPU by the way.

Paolo

> After the installation of nvhpc, I have tried both the 
> default .configure, and also a bash script of QE-7.3.1 (see attached), 
> setting the environment variables specified in $2.4 of the QE Users' 
> Guide, and nvhpc.
> 
> Both produce config.log files which reveal problems in finding various 
> components - the Guide warns that this might occur. I have trawled many 
> websites for a solution but have not resolved this problem.  I have 
> tried some variants of the above, which have led to apparently 
> successful configuration runs, but 'make' subsequently fails.
> 
> It is pretty obvious that I am completely inexpert at this, and would 
> greatly appreciate advice if anyone can spot what I am doing incorrectly.
> 
> Richard Phillips, Cavendish Lab. UK
> 
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216