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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