[Pw_forum] QE-GPU problems.

Oliver Generalao oliver.b.generalao at gmail.com
Fri Dec 30 04:48:19 CET 2016

Hi Konrad,

Nvidia GTX 1060 is sm_61 and per https://github.com/fspiga/QE-GPU, it
supports up to sm_60, based on  my experience QE-GPU will compile with
sm_61 however when you run pw-gpu.x it will throw errors, hence there
should be a slight modification on the QE-GPU source code to include
sm_61, it should be easy to do that.
I am using Nvidia GTX 1070 and have been working on it with QE-GPU for
2 months now. The only catch, which Mr Spiga always points out, is
that the DP performance on GTX cards  is very slow , which is like
1/32 (or 1/24) of the Single Precision

On 12/29/16, Konrad Gruszka <kgruszka at wip.pcz.pl> 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

Oliver B. Generalao

M.S. Physics student
Structure and Dynamics Group
National Institue of Physics
University of the Philippines
Diliman, Quezon City
Trunkline: +63-2-981-8500
Mobile: +63-927-4033966

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