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@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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country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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