[Q-e-developers] [Pw_forum] QE-GPU: compilation error with Espresso 5.1

Filippo Spiga spiga.filippo at gmail.com
Fri Sep 5 09:47:41 CEST 2014

Dear Mauro,

After configure, what is the text after DFLAGS = inside make.sys? 

I suspect two things:
- it looks like there are dirty object files around, please  "make -f Makefile.gpu distclean" first
- by override FFT_LIBS, BLAS_LIBS and LAPACK_LIBS some of the internal checkings in the configure do not work properly

My strong suggestion is to edit make.sys after you run the configure, overriding FFT_LIBS, BLAS_LIBS and LAPACK_LIBS only if it is strictly necessary. In your particular case, by doing so you miss phiGEMM and MAGMA and other libraries to link to the final executable. I am improving over time the configure but it will take time to percolate these changes to the main distribution and into QE-GPU. I can add OpenBLAS support to the configure natively, it is not a process that take one day. 

Speaking about CUDA 6.5, I has trouble running MAGMA with the latest CUDA toolkit recently. So my suggestion is to use a more stable CUDA 6.0 or temporary disable MAGMA. It is worh try but if the application has problems this is the first thing to remove.


On Sep 4, 2014, at 3:37 PM, Mauro Sgroi <maurofrancesco.sgroi at gmail.com> wrote:
> Dear Developers.
> I'm trying to install the GPU version of Quantum Espresso 5.1.
> I'm using RedHat EL 6.3 with the gcc 4.4.6 compiler and Cuda Toolkit 6.5.
> My configure command is as follows:
> configure FFT_LIBS='-L/usr/local/lib/ -lfftw3' LAPACK_LIBS='-L/usr/local/lib -lopenblas' --disable-parallel --enable-openmp --enable-cuda --with-gpu-arch=sm_30 --with-cuda-dir=/usr/local/cuda --with-magma --with-phigemm BLAS_LIBS='-L/usr/local/lib -lopenblas'
> and I get the following error:
> make[1]: Entering directory `/usr/local/src/espresso-5.1_GPU/GPU/Modules'
> ( if test -x ../install/update_gpu_version ; then \
>         ../install/update_gpu_version; \
>         else if test ! -f ../include/gpu-version.h ; then \
>         cat ../include/gpu-version.h.in > ../include/gpu-version.h ; fi ; fi )
> nvcc -ccbin=/usr/bin  -I../../include -I../include -D__GFORTRAN -D__STD_F95 -D__FFTW -D__OPENMP    -c cuda_init.cu
> cuda_init.cu(361): error: identifier "ngpus_per_process" is undefined
> cuda_init.cu(363): error: identifier "qe_gpu_bonded" is undefined
> cuda_init.cu(376): error: identifier "qe_gpu_kernel_launch" is undefined
> cuda_init.cu(376): error: identifier "update_gpu_kernel_specs" is undefined
> cuda_init.cu(413): warning: variable "lRankThisNode" was declared but never referenced
> cuda_init.cu(413): warning: variable "lSizeThisNode" was declared but never referenced
> 4 errors detected in the compilation of "/tmp/tmpxft_00004217_00000000-6_cuda_init.cpp1.ii".
> make[1]: *** [cuda_init.o] Error 2
> make[1]: Leaving directory `/usr/local/src/espresso-5.1_GPU/GPU/Modules'
> make: *** [gpu-mods] Error 2
> Could you help me with this problem?
> Thanks a lot in advance and best regards,
> Mauro Sgroi.
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Mr. Filippo SPIGA, M.Sc.
http://filippospiga.info ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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