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<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>
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<p><span><span>For configure i use this and edit in make.inc later</span></span></p>
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<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>
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<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>
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<p>The error when I compiled is </p>
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<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>
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any suggestion?
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