[Pw_forum] QE-GPU compilation problems

[Uri Argaman]

Dear Mr. Spiga, thanks for the fast reply.

My gcc is 4.8.2 and the Quadro card is K600.

On a fresh new QE 5.1 with QE-GPU 14.06 using internal libraries without
MAGMA (--without-magma flag in configure) I get:

cc -O3 -fopenmp -fPIC -z muldefs -shared -o libphigemm.so.2.0
phigemm_auxiliary.o phigemm_env.o phigemm_dgemm.o phigemm_zgemm.o
phigemm_dgemm_specialK.o phigemm_zgemm_specialK.o phigemm_cgemm.o
phigemm_sgemm.o -L/usr/local/cuda-6.5/lib64 -lcublas  -lcufft -lcudart
/home/iftahg/New-QE-GPU/espresso-5.1/phiGEMM/lib/libphigemm.a
/home/iftahg/New-QE-GPU/espresso-5.1/BLAS/blas.a
-L/usr/local/cuda-6.5/lib64 -lcublas  -lcufft -lcudart
/usr/bin/ld: /home/iftahg/New-QE-GPU/espresso-5.1/BLAS/blas.a(sgemm.o):
relocation R_X86_64_32 against `.rodata' can not be used when making a
shared object; recompile with -fPIC
/home/iftahg/New-QE-GPU/espresso-5.1/BLAS/blas.a: error adding symbols: Bad
value
collect2: error: ld returned 1 exit status
make[3]: *** [shared] Error 1
make[3]: Leaving directory
`/home/iftahg/New-QE-GPU/espresso-5.1/phiGEMM/src'
make[2]: *** [phigemm] Error 2
make[2]: Leaving directory `/home/iftahg/New-QE-GPU/espresso-5.1/phiGEMM'
make[1]: *** [libphiGEMM] Error 2
make[1]: Leaving directory
`/home/iftahg/New-QE-GPU/espresso-5.1/GPU/install'
make: *** [libphiGEMM] Error 2

I tried recompiling BLAS with -fPIC and after that it seems to be able to
compile pw-gpu, neb-gpu, cp-gpu, although it doesn't put pw.x, neb.x etc in
the bin directory, but trying to compile ph-gpu gives the following error:

make[6]: Entering directory `/home/iftahg/New-QE-GPU/espresso-5.1/PW/src'
if test -n "" ; then \
    ( cd ../.. ; make  || exit 1 ) ; fi
gfortran -g -fopenmp -o pw.x \
       pwscf.o  libpw.a ../../Modules/libqemod.a ../../flib/ptools.a
../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
/home/iftahg/New-QE-GPU/espresso-5.1/GPU/..//lapack-3.2/lapack.a
/home/iftahg/New-QE-GPU/espresso-5.1/GPU/..//phiGEMM/lib/libphigemm.a
/home/iftahg/New-QE-GPU/espresso-5.1/GPU/..//BLAS/blas.a
-L/usr/local/cuda-6.5/lib64 -lcublas  -lcufft -lcudart
libpw.a(addusdens.o): In function `addusdens_':
/home/iftahg/New-QE-GPU/espresso-5.1/PW/src/addusdens.f90:28: undefined
reference to `addusdens_g_gpu_'
libpw.a(newd.o): In function `__dfunct_MOD_newq':
/home/iftahg/New-QE-GPU/espresso-5.1/PW/src/newd.f90:33: undefined
reference to `newq_compute_gpu_'
/home/iftahg/New-QE-GPU/espresso-5.1/PW/src/newd.f90:33: undefined
reference to `newq_compute_gpu_'
libpw.a(vloc_psi.o): In function `vloc_psi_gamma_':
/home/iftahg/New-QE-GPU/espresso-5.1/PW/src/vloc_psi.f90:41: undefined
reference to `vloc_psi_gamma_gpu_'
libpw.a(vloc_psi.o): In function `vloc_psi_k_':
/home/iftahg/New-QE-GPU/espresso-5.1/PW/src/vloc_psi.f90:230: undefined
reference to `vloc_psi_k_gpu_'
../../Modules/libqemod.a(mp.o): In function `__mp_MOD_mp_end':
/home/iftahg/New-QE-GPU/espresso-5.1/Modules/mp.f90:213: undefined
reference to `closecudaenv_'
../../Modules/libqemod.a(mp.o): In function `__mp_MOD_mp_start':
/home/iftahg/New-QE-GPU/espresso-5.1/Modules/mp.f90:184: undefined
reference to `initcudaenv_'
collect2: error: ld returned 1 exit status
make[6]: *** [pw.x] Error 1
make[6]: Leaving directory `/home/iftahg/New-QE-GPU/espresso-5.1/PW/src'
make[5]: *** [pw] Error 1
make[5]: Leaving directory `/home/iftahg/New-QE-GPU/espresso-5.1/PW'
make[4]: *** [pw] Error 1
make[4]: Leaving directory `/home/iftahg/New-QE-GPU/espresso-5.1'
make[3]: *** [tldeps] Error 1
make[3]: Leaving directory `/home/iftahg/New-QE-GPU/espresso-5.1/PHonon/PH'
make[2]: *** [phonon] Error 1
make[2]: Leaving directory `/home/iftahg/New-QE-GPU/espresso-5.1/PHonon'
make[1]: *** [phonon] Error 1
make[1]: Leaving directory `/home/iftahg/New-QE-GPU/espresso-5.1/install'
make: *** [ph-gpu] Error 2

Which is similar to the error I got trying to compile with OpenBLAS (after
making the appropriate changes to the make.sys and the make_phiGEMM.inc
files).

Thanks in advance,

Uri Argaman
Ben-Gurion University
Israel
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