<div class="__aliyun_email_body_block"><div  style="line-height:1.7;font-family:Tahoma,Arial,STHeiti,SimSun;font-size:14.0px;color:#000000;"><div  style="clear:both;">Hi Ye and Paolo, </div><div  style="clear:both;"><br ></div><div  style="clear:both;">Thanks for your reply.</div><div  style="clear:both;">Yes, the fftw3 should be intalled separately. <br ></div><div  style="clear:both;"><br ></div><div  id="mailbox-conversation">-----------------------------------------------------------<br ></div><div >Lvlin Kuang</div><div ><span  class=" __aliyun_node_has_color __aliyun_node_has_bgcolor" style="color:#000000;font-family:tahoma,arial,stheiti,simsun;font-size:14.0px;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:#ffffff;text-decoration-style:initial;text-decoration-color:initial;display:inline;float:none;">-----------------------------------------------------------</span></div><div ><br ></div><div  style="clear:both;"><br ></div><blockquote  style="margin-right:.0px;margin-top:.0px;margin-bottom:.0px;font-family:Tahoma,Arial,STHeiti,SimSun;font-size:14.0px;color:#000000;"><div  style="clear:both;">------------------------------------------------------------------</div><div  style="clear:both;">From:Ye Luo <xw111luoye@gmail.com></div><div  style="clear:both;">Sent At:2021 Dec. 8 (Wed.) 00:32</div><div  style="clear:both;">To:kuangll <kuangll@aliyun.com>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org></div><div  style="clear:both;">Subject:Re: [QE-users] [[QE-GPU]Can't find include file fftw3.f03(QE-7.0-rc1)</div><div  style="clear:both;"><br ></div><div ><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 >__FFTW while you tried to override its decision and thus hit failure at compile time.<br ></span></div><div ><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></div><div ><span ><br > </span></div><div ><span >Best,</span> Ye<br ></div><div ><div >===================<br >
Ye Luo, Ph.D.<br >Computational Science Division & Leadership Computing Facility<br >
Argonne National Laboratory</div><br ></div></div><br ><div  class="gmail_quote"><div  class="gmail_attr">On Tue, Dec 7, 2021 at 6:49 AM kuangll via users <<a  href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>> wrote:<br ></div><div  class=" __aliyun_node_has_color" style="line-height:1.7;font-family:Tahoma,Arial,STHeiti,SimSun;font-size:14.0px;color:#000000;"><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 >Then error accur when compiling progress to this step: </span></div><div  style="clear:both;"><span ><br ></span></div><div  style="clear:both;"><span ></span><p  style="margin:.0in;font-family:Calibri;font-size:15.0px;">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  class=" __aliyun_node_has_color" style="color:#e84c22;">la_types.f90</span></p><p  style="margin:.0in;font-family:Calibri;font-size:15.0px;">NVFORTRAN-F-0906-<span  class=" __aliyun_node_has_bgcolor" style="background:none .0% .0% repeat scroll yellow;">Can't find include file
fftw3.f03</span> (fft_scalar.FFTW3.f90: 40)</p><p  style="margin:.0in;font-family:Calibri;font-size:15.0px;">NVFORTRAN/x86-64
Linux 21.9-0: compilation aborted</p><p  style="margin:.0in;font-family:Calibri;font-size:15.0px;">NVFORTRAN-W-0006-Input
file empty (fft_scalar.ESSL.f90)</p><p  style="margin:.0in;font-family:Calibri;font-size:15.0px;">NVFORTRAN/x86-64
Linux 21.9-0: compilation completed with warnings</p><p  style="margin:.0in;font-family:Calibri;font-size:15.0px;">NVFORTRAN-W-0006-Input
file empty (fft_scalar.FFTW.f90)</p><p  style="margin:.0in;font-family:Calibri;font-size:15.0px;">NVFORTRAN/x86-64
Linux 21.9-0: compilation completed with warnings</p><p  style="margin:.0in;font-family:Calibri;font-size:15.0px;">make[1]:
*** [../make.inc:16: fft_scalar.FFTW3.o] Error 2</p><p  style="margin:.0in;font-family:Calibri;font-size:15.0px;">make[1]:
*** Waiting for unfinished jobs....</p><div ></div><span ><br ></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  class=" __aliyun_node_has_color" id="gmail-m_2006727217259362560mailbox-conversation" style="margin:.0px;padding:.0px;border:.0px none;outline:currentcolor none .0px;color:#000000;font-family:Tahoma,Arial,STHeiti,SimSun;font-size:14.0px;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  class=" __aliyun_node_has_color" style="margin:.0px;padding:.0px;border:.0px none;outline:currentcolor none .0px;color:#000000;font-family:Tahoma,Arial,STHeiti,SimSun;font-size:14.0px;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  class=" __aliyun_node_has_color" style="margin:.0px;padding:.0px;border:.0px none;outline:currentcolor none .0px;color:#000000;font-family:Tahoma,Arial,STHeiti,SimSun;font-size:14.0px;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  class=" __aliyun_node_has_color __aliyun_node_has_bgcolor" style="margin:.0px;padding:.0px;border:.0px none;outline:currentcolor none .0px;color:#000000;font-family:tahoma,arial,stheiti,simsun;font-size:14.0px;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:#ffffff;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>_______________________________________________<br >
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