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<p class="MsoNormal">Hi everyone,<o:p></o:p></p>
<p class="MsoNormal">I have been attempting to assist one of our researchers in using QE with environ.<o:p></o:p></p>
<p class="MsoNormal">I’ve successfully compiled QE 6.2 using the following:<o:p></o:p></p>
<p class="MsoNormal" style="text-indent:.5in">Intel compiler 17.0.2<o:p></o:p></p>
<p class="MsoNormal" style="text-indent:.5in">Intel MPI 2.174<o:p></o:p></p>
<p class="MsoNormal" style="text-indent:.5in">Intel MKL 2.174<o:p></o:p></p>
<p class="MsoNormal">And used the following:<o:p></o:p></p>
<p style="margin:0in;margin-bottom:.0001pt;text-indent:.5in"><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">./configure --enable-environment --enable-parallel --with-scalapack=intel FFT_LIBS="-L$MKLROOT/lib/intel64
</span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">-lmkl_intel_lp64 -lmkl_sequential -lmkl_core"<o:p></o:p></span></p>
<p class="MsoNormal">This seems to work fine but when I try to install Environ, the patches seem to run fine and all the necessary files seem to have been generated and modified.<o:p></o:p></p>
<p class="MsoNormal">Attempts to compile pw.x with environ lead to the following error:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__ENVIRONMENT -D__DFTI -D__MPI -D__SCALAPACK -I/home/cmuir/qe-6.2//include -I/home/cmuir/qe-6.2//FoX/finclude -I../include/ -I/cm/shared/apps/intel/compilers_and_libraries/2017.2.174/mkl/include
-I../../iotk/src -I../../Modules -I../../FFTXlib -I../../LAXlib -I../../UtilXlib -I../../KS_Solvers/Davidson -I../../KS_Solvers/CG -c plugin_initbase.f90<o:p></o:p></p>
<p class="MsoNormal">plugin_initbase.f90(30): error #6460: This is not a field name that is defined in the encompassing structure. [NPP]<o:p></o:p></p>
<p class="MsoNormal"> ir_end = MIN(dfftp%nnr,dfftp%nr1x*dfftp%nr2x*dfftp%npp(me_bgrp+1))<o:p></o:p></p>
<p class="MsoNormal">-----------------------------------------------------^<o:p></o:p></p>
<p class="MsoNormal">plugin_initbase.f90(30): error #6158: The structure-name is invalid or is missing. [DFFTP]<o:p></o:p></p>
<p class="MsoNormal"> ir_end = MIN(dfftp%nnr,dfftp%nr1x*dfftp%nr2x*dfftp%npp(me_bgrp+1))<o:p></o:p></p>
<p class="MsoNormal">-----------------------------------------------^<o:p></o:p></p>
<p class="MsoNormal">compilation aborted for plugin_initbase.f90 (code 1)<o:p></o:p></p>
<p class="MsoNormal">Not a fortran programmer but it’s looking like the dfftp and npp variables were not imported into plugin_initbase.f90<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Can anyone assist? <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks<o:p></o:p></p>
<p class="MsoNormal">Chris<o:p></o:p></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:#1F497D;mso-fareast-language:EN-JM">------------------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:#1F497D;mso-fareast-language:EN-JM">Christopher Muir<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:#1F497D;mso-fareast-language:EN-JM">Information Technology Officer<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:#1F497D;mso-fareast-language:EN-JM">Mona Information Technology Services<o:p></o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:#1F497D;mso-fareast-language:EN-JM">The University of the West Indies<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:#1F497D;mso-fareast-language:EN-JM">Mona Campus<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:#1F497D;mso-fareast-language:EN-JM">Jamaica, W.I.<o:p></o:p></span></b></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:#1F497D;mso-fareast-language:EN-JM">T: 876-977-1785<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:#1F497D;mso-fareast-language:EN-JM">E:
<a href="mailto:christopher.muir@uwimona.edu.jm"><span style="color:#0563C1">christopher.muir@uwimona.edu.jm</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:#1F497D;mso-fareast-language:EN-JM"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:8.0pt;font-family:"Arial",sans-serif;color:#1F497D;mso-fareast-language:EN-JM">CONFIDENTIALITY: This email (including any attachments) may contain confidential, proprietary and/or privileged information.
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in error, please notify the sender and delete this email (including any attachments) from your system. Thank you.<o:p></o:p></span></p>
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