[Pw_forum] QE-GPU problems.

Konrad Gruszka kgruszka at wip.pcz.pl
Thu Dec 29 08:56:00 CET 2016

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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