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

[xin.jin at mail.com]

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)

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230126/be384dcf/attachment.html>