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Hello </div>
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The C compiler has to be nvc , not nvcc. this should solve the issue with the cusolver.</div>
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Pietro </div>
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<div id="divRplyFwdMsg" dir="ltr"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of van Dam, Dr. Hubertus <hubertus.vandam@uni-due.de><br>
<b>Sent:</b> Tuesday, February 4, 2025 16:40<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Installing QE for GPUs: LAXlib says cuSOLVER does not have cusolverDnZhegvdx</span>
<div> </div>
</div>
<div>Hi,</div>
<div><br>
</div>
<div>I am trying to compile Quantum ESPRESSO 7.4 for GPUs. I am using NVHPC 23.9 with CUDA 12.2. I am using CMake 3.29.6 to configure the code. The machine is running AlmaLinux. </div>
<div><br>
</div>
<div>Most pieces seem straightforward but when CMake gets to LAXlib it messes up:</div>
<div><br>
</div>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;">-- Looking for cusolverDnZhegvdx</p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;">-- Looking for cusolverDnZhegvdx - not found</p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;">CMake Error at LAXlib/CMakeLists.txt:32 (message):</p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;"> The version of CUDAToolkit chosen by the PGI/NVHPC compiler internally</p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;"> doesn't contain cusolverDnZhegvdx. cuSOLVER features used by LAXLib are</p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;"> only supported since CUDAToolkit 10.1 release. Use a newer compiler or</p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;"> select a newer CUDAToolkit internal to the PGI/NVHPC compiler.</p>
<div style="font-family: Menlo;"><br>
</div>
<div>The CUDAToolkit I am using is clearly newer than 10.1. I have checked that the cusolver library exists and contains
<span style="font-family: Menlo;">cusolverDnZhegvdx. </span>Nevertheless LAXlib does not seem to be able to find it. Note that LAXlib/CMakeLists.txt still uses
<span style="font-family: Menlo;">check_function_exists </span>which has been deprecated (although it should still work in this case). The CMake command is:</div>
<div><br>
</div>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);">cmake </span>-DCMAKE_INSTALL_PREFIX<span style="color: rgb(193, 101, 28);">=</span>$INSTALL_DIR<span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DCMAKE_PREFIX_PATH<span style="color: rgb(193, 101, 28);">=</span>$SCRATCH_DIR<span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;">
<span style="color: rgb(200, 20, 201);">-DCMAKE_BUILD_TYPE</span><span style="color: rgb(193, 101, 28);">=</span>RELWIT<span style="background-color: rgb(224, 228, 9);">HD</span>EBINFO \</p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DCMAKE_C_COMPILER<span style="color: rgb(193, 101, 28);">=</span>$G_CC<span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DCMAKE_CXX_COMPILER<span style="color: rgb(193, 101, 28);">=</span>$G_CXX<span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DCMAKE_Fortran_COMPILER<span style="color: rgb(193, 101, 28);">=</span>$G_FC<span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DCMAKE_Fortran_COMPILER_ID<span style="color: rgb(193, 101, 28);">=</span><span style="color: rgb(0, 0, 0);">NVHPC \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DCMAKE_Fortran_COMPILER_VERSION<span style="color: rgb(193, 101, 28);">=</span><span style="color: rgb(180, 36, 25);">23</span><span style="color: rgb(0, 0, 0);">.</span><span style="color: rgb(180, 36, 25);">9</span><span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DNVFORTRAN_CUDA_VERSION<span style="color: rgb(193, 101, 28);">=</span><span style="color: rgb(180, 36, 25);">12</span><span style="color: rgb(0, 0, 0);">.</span><span style="color: rgb(180, 36, 25);">2</span><span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DOpenACC_C_FLAGS<span style="color: rgb(193, 101, 28);">="</span><span style="color: rgb(180, 36, 25);">-acc=gpu</span><span style="color: rgb(193, 101, 28);">"</span><span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DMPI_C_COMPILER<span style="color: rgb(193, 101, 28);">=</span>$M_CC<span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DMPI_CXX_COMPILER<span style="color: rgb(193, 101, 28);">=</span>$M_CXX<span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DMPI_Fortran_COMPILER<span style="color: rgb(193, 101, 28);">=</span>$M_FC<span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DMPIEXEC_EXECUTABLE<span style="color: rgb(193, 101, 28);">=</span>$M_EXE<span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DQE_ENABLE_PLUGINS<span style="color: rgb(193, 101, 28);">="</span><span style="color: rgb(180, 36, 25);">gipaw</span><span style="color: rgb(193, 101, 28);">"</span><span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DQE_ENABLE_LIBXC<span style="color: rgb(193, 101, 28);">=</span><span style="color: rgb(0, 0, 0);">ON \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DLIBXC_ROOT<span style="color: rgb(193, 101, 28);">=</span>$SCRATCH_DIR<span style="color: rgb(0, 0, 0);">/libxc</span><span style="color: rgb(193, 101, 28);">-6</span><span style="color: rgb(0, 0, 0);">.</span><span style="color: rgb(180, 36, 25);">1</span><span style="color: rgb(0, 0, 0);">.</span><span style="color: rgb(180, 36, 25);">0</span><span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DQE_ENABLE_<span style="color: rgb(161, 0, 163); background-color: rgb(224, 228, 9);">HD</span>F<span style="color: rgb(0, 0, 0);">5</span><span style="color: rgb(193, 101, 28);">=</span><span style="color: rgb(180, 36, 25);">OFF</span><span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DQE_ENABLE_FOX<span style="color: rgb(193, 101, 28);">=</span><span style="color: rgb(0, 0, 0);">ON \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DQE_ENABLE_CUDA<span style="color: rgb(193, 101, 28);">=</span><span style="color: rgb(0, 0, 0);">ON \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(200, 20, 201);">
<span style="color: rgb(0, 0, 0);"> </span>-DQE_FFTW_VENDOR<span style="color: rgb(193, 101, 28);">=</span><span style="color: rgb(0, 0, 0);">FFTW3 \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo; color: rgb(180, 36, 25);">
<span style="color: rgb(0, 0, 0);"> </span><span style="color: rgb(200, 20, 201);">-DFFTW</span><span style="color: rgb(0, 0, 0);">3_LIBRARIES</span><span style="color: rgb(193, 101, 28);">="</span><path>/x86_64-linux/lib/libcufftw.so:<path>/x86_64-linux/lib/libcufft.so"<span style="color: rgb(0, 0, 0);"> \</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;">
<span style="color: rgb(200, 20, 201);">-DFFTW</span>3_INCLUDE_DIRS<span style="color: rgb(193, 101, 28);">=<path></span>/include/cufftw.h \</p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;">
<span style="color: rgb(200, 20, 201);">-DBLA_VENDOR</span><span style="color: rgb(193, 101, 28);">=</span>NVHPC \</p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;">
<span style="color: rgb(193, 101, 28);">-H</span>. <span style="color: rgb(200, 20, 201);">
-Bbuild</span></p>
<p style="line-height: normal; margin: 0px 0px 0px 40px; font-family: Menlo;"><span style="color: rgb(200, 20, 201);"><br>
</span></p>
In addition:
<div><br>
</div>
<div>G_CC = nvcc</div>
<div>G_CXX = nvc++</div>
<div>G_FC = nvfortran</div>
<div>M_CC = mpicc</div>
<div>M_CXX = mpicxx</div>
<div>M_FC = mpif90</div>
<div>M_EXE = mpiexec</div>
<div><br>
</div>
<div>Where the MPI installation is OpenMPI 5.0.3. Does anyone have any insights into how to get around this issue?</div>
<div><br>
</div>
<div>Thanks in advance,</div>
<div><br>
</div>
<div> Hubertus</div>
<div><br>
<br>
</div>
<div><span style="font-family: Arial; font-size: 11px; color: rgb(0, 0, 0);">Hubertus van Dam (er/he, er/him, sein/his)</span><br>
<span style="font-family: Arial; font-size: 11px; color: rgb(0, 0, 0);">Universität Duisburg-Essen</span><br>
<span style="font-family: Arial; font-size: 11px; color: rgb(0, 0, 0);">Zentrum für Informations- und Mediendienste (ZIM)</span><br>
<span style="font-family: Arial; font-size: 11px; color: rgb(0, 0, 0);">Raum SH 209</span><br>
<span style="font-family: Arial; font-size: 11px; color: rgb(0, 0, 0);">HPC Consultant</span><br>
<span style="font-family: Arial; font-size: 11px; color: rgb(0, 0, 0);">hubertus.vandam@uni-due.de</span><br>
<span style="font-family: Arial; font-size: 11px; color: rgb(0, 0, 0);">www.linkedin.com/in/HuubVanDam</span><br>
<span style="font-family: Arial; font-size: 11px; color: rgb(0, 0, 0);">orcid.org/0000-0002-0876-3294</span><br>
<img alt="image001.png" size="10698" contenttype="image/png" data-outlook-trace="F:1|T:1" src="cid:image001.png@01DB27C7.02CF3230"></div>
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