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</o:shapelayout></xml><![endif]--></head><body lang=EN-CA link="#0563C1" vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Dear QE community,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>This post concerns the "d3q" and "thermal2" software working with QE.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>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.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>From the command line, I receive this error message:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>#####################################################<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Starting run at: Thu Jan 26 13:10:22 EST 2023<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>computing 3-body force constants<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>*** The MPI_Comm_f2c() function was called before MPI_INIT was invoked.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>*** This is disallowed by the MPI standard.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>*** Your MPI job will now abort.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>[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!<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>#####################################################<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>In the d3_qq2rr.out file, it shows error:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> Error in routine cmdline_param (1):<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> required parameter not found '-c'<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>My environment is simply openmpi 4.1.2, gcc 9.5.0 (on HPC: openmpi 4.0.3, gcc 9.3.0).<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>I would greatly appreciate that if someone could offer me a solution.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Best regards,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal style='line-height:11.0pt'><span lang=EN-US>Xin Jin<o:p></o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=EN-US>Ph.D. in Energy Science and Materials<o:p></o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=FR-CA>Postdoctoral Researcher<o:p></o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=FR-CA>Institution: Institut National de la Recherche Scientifique<o:p></o:p></span></p><p class=MsoNormal style='line-height:11.0pt'><span lang=FR-CA>- Énergie, Matériaux et Télécommunications (INRS-EMT)<o:p></o:p></span></p><p class=MsoNormal><span lang=FR-CA><o:p> </o:p></span></p></div></body></html>