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<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">Hi
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">You need to edit the make.inc file and recompile.
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">It the line with
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">CUDA_LIBS=-cudalib=cufft,cublas,cusolver … etc
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">You need to add curan
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">Like this
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">CUDA_LIBS=-cudalib=cufft,cublas,cusolver,curand<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">Kind regards
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt">Pietro
<o:p></o:p></span></span></p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p> </o:p></span></span></p>
<p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">
Mail</a> for Windows</p>
<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p> </o:p></span></span></p>
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<p class="MsoNormal" style="border:none;padding:0in"><b>From: </b><a href="mailto:thomasanson53@gmail.com">Anson Thomas</a><br>
<b>Sent: </b>Thursday, September 23, 2021 5:09 AM<br>
<b>To: </b><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>Subject: </b>[QE-users] [QE-GPU] - Error 'making' pw</p>
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<p class="MsoNormal"><span class="DefaultFontHxMailStyle"><span style="font-size:12.0pt"><o:p> </o:p></span></span></p>
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<p class="MsoNormal">I am trying to install the latest version of quantum espresso (6.8) with GPU- support on an Ubuntu 18.04.5 LTS (GNU/Linux 4.15.0-135-generic x86_64)<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">System Configuration:<o:p></o:p></p>
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<p class="MsoNormal">Processor: Intel Xeon Gold 5120 CPU ],[ 2.20 GHz (2 Processor)<o:p></o:p></p>
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<p class="MsoNormal">RAM: 96 GB<o:p></o:p></p>
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<p class="MsoNormal">HDD: 6 TB<o:p></o:p></p>
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<p class="MsoNormal">Graphics Card: NVIDIA Quadro P5000 (16 GB)<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Following the steps given at <a href="https://gitlab.com/QEF/q-e-gpu/-/wikis/home">
https://gitlab.com/QEF/q-e-gpu/-/wikis/home</a>, I installed all required packages (CUDA Toolkit v8+, PGI Compilers v17.10+, OpenMP package v3+), and tried configuring using<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">./configure --with-cuda="/opt/nvidia/hpc_sdk/Linux_x86_64/21.7/cuda/11.4/" --with-cuda-runtime=11.4 --with-cuda-cc=6.1 --enable-openmp --with- scalapack=no<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">It successfully configures, but on doing 'make all', <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">It works fine until it starts compiling pw.x. This is the error that I am getting<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">make[1]: Entering directory '/home/anson/qe/qe-6.8/PW'<o:p></o:p></p>
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<p class="MsoNormal">( cd src ; make all || exit 1 )<o:p></o:p></p>
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<p class="MsoNormal">make[2]: Entering directory '/home/anson/qe/qe-6.8/PW/src'<o:p></o:p></p>
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<p class="MsoNormal">if test -n "" ; then \<o:p></o:p></p>
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<p class="MsoNormal">( cd ../.. ; make || exit 1 ) ; fi<o:p></o:p></p>
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<p class="MsoNormal">mpif90 -mp -cuda -gpu=cc6.1,cuda11.4 -o pw.x \<o:p></o:p></p>
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<p class="MsoNormal"> pwscf.o libpw.a ../../Modules/libqemod.a ../../KS_Solvers/libks_solvers.a ../../upflib/libupf.a ../../XClib/xc_lib.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a /home/anson/qe/qe-6.8//clib/clib.a
/home/anson/qe/qe-6.8//MBD/libmbd.a -cudalib=cufft,cublas,cusolver /home/anson/qe/qe-6.8//external/devxlib/src/libdevXlib.a /home/anson/qe/qe-6.8//EIGENSOLVER_GPU/lib_eigsolve/lib_eigsolve.a -L/home/anson/qe/qe-6.8//external/devxlib/src -ldevXlib -L/usr/local/lib
-llapack -lblas -L/home/anson/qe/qe-6.8//FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -lblas<o:p></o:p></p>
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<p class="MsoNormal">../../Modules/libqemod.a(random_numbers_gpu.o): In function `random_numbers_gpum_randy_vect_gpu_':<o:p></o:p></p>
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<p class="MsoNormal">/home/anson/qe/qe-6.8/Modules/random_numbers_gpu.f90:67: undefined reference to `curandDestroyGenerator'<o:p></o:p></p>
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<p class="MsoNormal">/home/anson/qe/qe-6.8/Modules/random_numbers_gpu.f90:68: undefined reference to `curandCreateGenerator'<o:p></o:p></p>
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<p class="MsoNormal">/home/anson/qe/qe-6.8/Modules/random_numbers_gpu.f90:69: undefined reference to `curandSetPseudoRandomGeneratorSeed'<o:p></o:p></p>
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<p class="MsoNormal">/home/anson/qe/qe-6.8/Modules/random_numbers_gpu.f90:73: undefined reference to `curandGenerateUniformDouble'<o:p></o:p></p>
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<p class="MsoNormal">pgacclnk: child process exit status 1: /usr/bin/ld<o:p></o:p></p>
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<p class="MsoNormal">Makefile:315: recipe for target 'pw.x' failed<o:p></o:p></p>
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<p class="MsoNormal">make[2]: *** [pw.x] Error 2<o:p></o:p></p>
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<p class="MsoNormal">make[2]: Leaving directory '/home/anson/qe/qe-6.8/PW/src'<o:p></o:p></p>
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<p class="MsoNormal">Makefile:9: recipe for target 'pw' failed<o:p></o:p></p>
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<p class="MsoNormal">make[1]: *** [pw] Error 1<o:p></o:p></p>
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<p class="MsoNormal">make[1]: Leaving directory '/home/anson/qe/qe-6.8/PW'<o:p></o:p></p>
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<p class="MsoNormal">Makefile:70: recipe for target 'pw' failed<o:p></o:p></p>
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<p class="MsoNormal">make: *** [pw] Error 1<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Any suggestions to solve this would be greatly appreciated.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thank you.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">-- <o:p></o:p></p>
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<p class="MsoNormal">Sent by <b>ANSON THOMAS</b><o:p></o:p></p>
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<p class="MsoNormal"><b>IIT Roorkee, India</b><o:p></o:p></p>
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