[QE-users] "d3q" with QE7.1__d3_qq2rr.x error

[Lorenzo Paulatto]

Thank you for reporting Xin Jin,

I mistakenly forgot to put a default value for this parameter, you can 
set "-c 1" or "-c 2", it won't make any difference (I could not find any 
case where it makes a difference). Anyway, the bug is fixed already in 
development version.

Thank you for reporting.

LP

On 1/26/23 22:09, xin.jin at mail.com wrote:

> Dear QE community,
>
> This post concerns the "d3q" and "thermal2" software working with QE.
>
> I have installed "d3q" on both my computer and an HPC cluster, along 
> with QE7.1. Although it's compiled successfully, when I run tests in 
> the "examples" folder, I always get stuck at the d3_qq2rr.x calculation.
>
> From the command line, I receive this error message:
>
> #####################################################
>
> Starting run at: Thu Jan 26 13:10:22 EST 2023
>
> computing 3-body force constants
>
> *** The MPI_Comm_f2c() function was called before MPI_INIT was invoked.
>
> *** This is disallowed by the MPI standard.
>
> *** Your MPI job will now abort.
>
> [bc12109.int.ets1.calculquebec.ca:240309] Local abort before MPI_INIT 
> completed completed successfully, but am not able to aggregate error 
> messages, and not able to guarantee that all other processes were killed!
>
> #####################################################
>
> In the d3_qq2rr.out file, it shows error:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      Error in routine cmdline_param (1):
>
>      required parameter not found '-c'
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> My environment is simply openmpi 4.1.2, gcc 9.5.0 (on HPC: openmpi 
> 4.0.3, gcc 9.3.0).
>
> I would greatly appreciate that if someone could offer me a solution.
>
> Best regards,
>
> Xin Jin
>
> Ph.D. in Energy Science and Materials
>
> Postdoctoral Researcher
>
> Institution: Institut National de la Recherche Scientifique
>
> - Énergie, Matériaux et Télécommunications (INRS-EMT)
>
>
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