Re: [Pw_forum] QE-GPU problems.

[Konrad Gruszka]

Hello,

Well, my card is actually GTX1060 but I didn't bought it especially for 
calculations.


Just from my built-in curiosity, and I know the game is not worth the 
candle, I want try to run it anyway and close that 'chapter' of my life 
:) I will post here some tests results - as I was looking for this type 
of data, and maybe this will save some time for other seekers.


Mr Spiga, as the best expert, could You please give some guide, any 
informations what and where to change in source of QE-GPU?


K. Gruszka


W dniu 02.01.2017 o 08:07, Filippo SPIGA pisze:

On Dec 30, 2016, at 3:48 AM, Oliver Generalao  
wrote:

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

So GTX 1070 is not worth using. A little bit of tuning of your input, better 
compile flags and the CPU will perform the same or faster than the CPU+GPU.

Because you have a GTX 1070 it does mean you must use it. If you buy a GPU only 
for QE, do not buy that model. Very simple.

--
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.org


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Re: [Pw_forum] QE-GPU problems.

[Filippo SPIGA]

On Dec 30, 2016, at 3:48 AM, Oliver Generalao  
wrote:
> 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

So GTX 1070 is not worth using. A little bit of tuning of your input, better 
compile flags and the CPU will perform the same or faster than the CPU+GPU.

Because you have a GTX 1070 it does mean you must use it. If you buy a GPU only 
for QE, do not buy that model. Very simple.

--
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.org


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Re: [Pw_forum] QE-GPU problems.

[Konrad Gruszka]

Hello Oliver,

Many thanks for quick response. According to Your post it seems that You 
know well what to change and where to do those changes. Could You please 
provide more informations? Maybe something more specific?

Konrad

W dniu 30.12.2016 o 04:48, Oliver Generalao pisze:
> 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  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
>>
>>
>

-- 
dr inż. Konrad Gruszka
Politechnika Częstochowska
Instytut Fizyki

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Re: [Pw_forum] QE-GPU problems.

[Oliver Generalao]

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  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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Re: [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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