[Pw_forum] QE-GPU problems.

[Rolly Ng]

Hi Konrad,

My experience with QE-GPU is that it works only with double precision 
supported GPUs but not single precision.

I am using TitanZ and Intel compiler, it works fast. Here is my ./configure

./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort --enable-parallel 
--disable-openmp --without-scalapack --enable-cuda --with-gpu-arch=sm_35 
--with-cuda-dir=/usr/local/cuda-6.5 --with-magma --with-phigemm 
--with-pinned-mem LDFLAGS="-L/usr/lib64/ -lstdc++"

I doubt if GTX 1060 supports DP? If it is SP than it does not work for 
QE-GPU or it may be very slow.

Rolly

On 12/29/2016 03:56 PM, Konrad Gruszka wrote:
>
> Deer community,
>
> Recently I'm trying to compile and run QE-GPU version on my new Cuda 
> capable card. Unfortunately after many attempts the result is poor.
>
> I have Nvidia GTX 1060 (with Pascal architecture, 1280 cuda units). 
> I've managed to compile GPU PWSCF with sm_60 (pascal) support but when 
> trying to run any calculation I get:
>
> Program received signal SIGFPE: Floating-point exception - erroneous 
> arithmetic operation.Backtrace for this error: #0 0x7F84D59C4E08
>
> #1 0x7F84D59C3F90
> #2 0x7F84D4CB74AF
> #3 0x63B2C5 in newd_cuda_
> #4 0x639B9F in newq_compute_gpu_ at newq_compute_gpu.f90:122
> #5 0x597B1F in __dfunct_MOD_newd at newd.f90:262
> #6 0x4E2B87 in init_run_ at init_run.f90:101
> #7 0x4081DB in run_pwscf_ at run_pwscf.f90:78
> #8 0x408049 in pwscf at pwscf.f90:30 #9 0x7F84D4CA282F
>
> The configure options were:
>
> ./configure --enable-parallel --enable-cuda --enable-openmp 
> --with-cuda-dir=/usr/local/cuda-8.0/ --with-internal-blas 
> --with-internal-lapack --without-magma --with-phigemm 
> FFT_LIBS=/mnt/fast/fftw-3.3.4/.libs/libfftw3.a --with-gpu-arch=pascal
>
> For now I'm trapped here, not knowing what to do. Is it possible to 
> run QE-GPU not only on specialized computing devices like e.g. K20 at 
> all? How to manage this?
>
> Konrad Gruszka
>
>
>
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-- 
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538

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