[Pw_forum] Error compiling QE-GPU

Máximo Ramírez aquiles011 at gmail.com
Sun Jul 10 08:05:49 CEST 2016


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
    Incluído en fft_scalar.f90:27:

       USE MKL_DFTI ! -- this can be found in the MKL include directory
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:
CentOS release 6.7

Máximo Ramírez

Research Assistant
Nanotechnology Laboratory
INTEC, Dominican Republic
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