<div dir="ltr"><div>No matter how many places mention modifying QE make.inc on the internet, touching make.inc or Makefiles are **non-standard** practice and you are responsible and need to be capable of understanding and handling any failures.</div><div>Instead, non-power users are expected to work with configure/cmake and make sure they recognize the intended libraries.</div><div><br></div><div>In your case, configure didn't find a proper FFTW3 to use and decided to use internal FFTW and thus put <span><span>__FFTW while you tried to override its decision and thus hit failure at compile time.<br></span></span></div><div><span><span>FFTW3 is a bit unique, it is not a headless fortran library but requires files to be included like fftw3.f03. For this reason, both include path and library path need to be properly set on the compile command line. Clearly something is missing.</span></span></div><div><span><span><br> </span></span></div><div><span><span>Best,</span></span> Ye<br></div><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr">===================<br>
Ye Luo, Ph.D.<br>Computational Science Division & Leadership Computing Facility<br>
Argonne National Laboratory</div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 7, 2021 at 6:49 AM kuangll via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="line-height:1.7;font-family:Tahoma,Arial,STHeiti,SimSun;font-size:14px;color:rgb(0,0,0)"><div style="clear:both">Hi experts,</div><div style="clear:both"><br></div><div style="clear:both">I try to compile the QE - GPU version, with version qe-7.0-rc1. </div><div style="clear:both"><br></div><div style="clear:both">I use HPC SDK 21.9, and after successfully configuring, I modify the DFLAGS in make.inc and use <span>-D__FFTW3 instead of <span>-D__FFTW. </span></span></div><div style="clear:both"><span><span>Then error accur when compiling progress to this step: </span></span></div><div style="clear:both"><span><span><br></span></span></div><div style="clear:both"><span><span></span></span><p style="margin:0in;font-family:Calibri;font-size:15px">mpif90 -fast
-Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__CUDA -D__USE_CUSOLVER
-D__FFTW3 -D__MPI<span>  </span>-cuda
-gpu=cc80,cuda11.4 -I/qe/q-e-qe-7.0-rc1//external/devxlib/src
-I/qe/q-e-qe-7.0-rc1//external/devxlib/include -acc
-I/qe/q-e-qe-7.0-rc1//external/devxlib/src -I/qe/q-e-qe-7.0-rc1//include
-I/qe/q-e-qe-7.0-rc1//FoX/finclude<span>   </span>-c <span style="color:rgb(232,76,34)">la_types.f90</span></p><p style="margin:0in;font-family:Calibri;font-size:15px">NVFORTRAN-F-0906-<span style="background:yellow none repeat scroll 0% 0%">Can't find include file
fftw3.f03</span> (fft_scalar.FFTW3.f90: 40)</p><p style="margin:0in;font-family:Calibri;font-size:15px">NVFORTRAN/x86-64
Linux 21.9-0: compilation aborted</p><p style="margin:0in;font-family:Calibri;font-size:15px">NVFORTRAN-W-0006-Input
file empty (fft_scalar.ESSL.f90)</p><p style="margin:0in;font-family:Calibri;font-size:15px">NVFORTRAN/x86-64
Linux 21.9-0: compilation completed with warnings</p><p style="margin:0in;font-family:Calibri;font-size:15px">NVFORTRAN-W-0006-Input
file empty (fft_scalar.FFTW.f90)</p><p style="margin:0in;font-family:Calibri;font-size:15px">NVFORTRAN/x86-64
Linux 21.9-0: compilation completed with warnings</p><p style="margin:0in;font-family:Calibri;font-size:15px">make[1]:
*** [../make.inc:16: fft_scalar.FFTW3.o] Error 2</p><p style="margin:0in;font-family:Calibri;font-size:15px">make[1]:
*** Waiting for unfinished jobs....</p><div></div><span><span><br></span></span></div><div style="clear:both">I check there's no file <span style="font-weight:700">fftw3.f09</span> in <span>LAXlib directory.</span>  Where can I get this file? </div><div style="clear:both"><br></div><div style="clear:both">Thanks.</div><div style="clear:both"><br></div><div style="clear:both"><div id="gmail-m_2006727217259362560mailbox-conversation" style="margin:0px;padding:0px;border:0px none;outline:currentcolor none 0px;color:rgb(0,0,0);font-family:Tahoma,Arial,STHeiti,SimSun;font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-indent:0px;text-transform:none;text-decoration-style:initial;text-decoration-color:initial">-----------------------------------------------------------<br></div><div style="margin:0px;padding:0px;border:0px none;outline:currentcolor none 0px;color:rgb(0,0,0);font-family:Tahoma,Arial,STHeiti,SimSun;font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-indent:0px;text-transform:none;text-decoration-style:initial;text-decoration-color:initial">Lvlin Kuang</div><div style="margin:0px;padding:0px;border:0px none;outline:currentcolor none 0px;color:rgb(0,0,0);font-family:Tahoma,Arial,STHeiti,SimSun;font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-indent:0px;text-transform:none;text-decoration-style:initial;text-decoration-color:initial"><span style="margin:0px;padding:0px;border:0px none;outline:currentcolor none 0px;color:rgb(0,0,0);font-family:tahoma,arial,stheiti,simsun;font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;text-align:start;text-indent:0px;text-transform:none;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none">-----------------------------------------------------------</span></div></div><div style="clear:both"><br></div><div style="clear:both"><br></div></div></div>_______________________________________________<br>
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