<html> <head> <meta http-equiv="Content-Type" content="text/html; charset=Windows-1252"> <style type="text/css" style="display:none;"></style> </head> <body dir="ltr"> <div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> <p>I try to compile QE for gpu. My HPC system is <span>AMD EPYC™ 7713 + <span>Nvidia A100, and it is based on Cray programming environment. For compilation, i used <span>nvhpc/22.7 + <span>cray-mpich + <span>cray-fftw</span></span></span></span></span></p> <p><span><span><br> </span></span></p> <p><span><span>For configure i use this and edit in make.inc later</span></span></p> <p><span><span></p> <div><i>./configure --enable-parallel --with-scalapack=no \</i></div> <div><i>CC=cc CXX=CC FC=ftn F77=ftn F90=ftn MPICC=cc MPICXX=CC MPIF77=ftn MPIF90=ftn \</i></div> <div><i>FFT_LIBS="-L$FFTW_ROOT/lib -lfftw3" \</i></div> <div><i>--with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/22.7/cuda --with-cuda-cc=80 --with-cuda-runtime=11.7 --enable-openmp \</i></div> <br> </span></span> <p></p> <p><span><span>Here is my make.inc</span></span></p> <p><span><span><a href="https://drive.google.com/file/d/1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH/view?usp=sharing" class="OWAAutoLink">https://drive.google.com/file/d/1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH/view?usp=sharing</a><br> </span></span></p> <p><span><br> </span></p> <p>The error when I compiled is </p> <p><br> </p> <p></p> <div><i>ftn -O1 -D__FFTW3 -D__CUDA -D__MPI -cuda -gpu=cc80,cuda11.7 -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/src -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/include -acc -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/src -I. -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//include -I/opt/cray/pe/fftw/3.3.10.3/x86_milan/include -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//upflib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//XClib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//Modules -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//FFTXlib/src -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//LAXlib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//UtilXlib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//MBD -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//KS_Solvers -I../../dft-d3/ -c drhoc_tmp.f90 -o drhoc.o</i></div> <div><i>NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)</i></div> <div><i>NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted</i></div> <div><i>make[2]: *** [../../make.inc:16: drhoc.o] Error 2</i></div> <div><i>make[2]: *** Waiting for unfinished jobs....</i></div> <div><br> </div> any suggestion? <p></p> <p><span><span><br> </span></span></p> <p><span><br> </span></p> <p><br> </p> </div> <br> <hr> <font ="Arial" color="Gray" size="1"><br> Disclaimer:<br> <br> This e-mail and any files transmitted with it may contain confidential and proprietary information of the National Science and Technology Development Agency (NSTDA), Thailand. They are intended solely for the use of the addressed individuals or entities. If you are not the intended recipient, you are required to immediately delete this e-mail and its contents from your system. Any disclosure, distribution, or action based upon the contents of this e-mail is strictly prohibited. Any views or opinions presented in this e-mail are solely those of the sender and do not necessarily represent those of NSTDA. NSTDA does not accept any responsibility for the content of this message or the consequences of any actions taken on the basis of the information provided. NSTDA accepts no liability for any damage caused by any virus or malware which may be inserted in this e-mail during transmission. <br> </font> </body> </html>