Hello, I'm trying to compile QE-GPU. I compile first QE parallel and then I follow the steps suggested in README.txt
I tried different ways but ever get an error *with internal libs* ./configure --prefix=$HOME --enable-parallel --with-scalapack --enable-cuda --with-gpu-arch=sm_35 --with-cuda-dir=/opt/cuda --with-magma --with-phigemm --with-internal-blas /usr/bin/ld: /home/user/bin/espresso-5.4.0/GPU/..//BLAS/blas.a(dgemm.o): relocation R_X86_64_32 against `.rodata' can not be used when making a shared object; recompile with -fPIC /home/user/bin/espresso-5.4.0/GPU/..//BLAS/blas.a: could not read symbols: Bad value collect2: ld devolvió el estado de salida 1 make[3]: *** [shared] Error 1 make[3]: se sale del directorio `/home/user/bin/espresso-5.4.0/phiGEMM/src' make[2]: *** [phigemm] Error 2 make[2]: se sale del directorio `/home/user/bin/espresso-5.4.0/phiGEMM' make[1]: *** [libphiGEMM] Error 2 make[1]: se sale del directorio `/home/user/bin/espresso-5.4.0/GPU/install' make: *** [libphiGEMM] Error 2 *with MKL libs* ./configure --prefix=$HOME --enable-parallel --with-scalapack --enable-cuda --with-gpu-arch=sm_35 --with-cuda-dir=/opt/cuda --with-magma --with-phigemm En el fichero incluído de fft_scalar.f90:27: fft_scalar.DFTI.f90:20: error: mkl_dfti.f90: File or directory no exist fft_scalar.DFTI.f90:27.71: Incluído en fft_scalar.f90:27: USE MKL_DFTI ! -- this can be found in the MKL include directory 1 Error Fatal: No se puede abrir el fichero de módulo 'mkl_dfti.mod' para lectura en (1): File or directory no exist make[1]: *** [fft_scalar.o] Error 1 make[1]: se sale del directorio `/home/user/bin/espresso-5.4.0/FFTXlib' make: *** [libfft] Error 1 In this cas *mkl_dfti.f90* inside of MKL directory that is using QE for compilation but for some reason is not read it. If someone has any idea how can I compile QE-GPU I'll apreciate. Tech details: NVIDIA GF110GL AMD CentOS release 6.7 -- Máximo Ramírez Research Assistant Nanotechnology Laboratory INTEC, Dominican Republic
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