ABINIT on GPU

option, parallelism,...

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fabienfontaine
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ABINIT on GPU

Post by fabienfontaine » Sat Jan 21, 2012 10:56 pm

Hi everybody,
Does anywone tried to compile ABINIT on CUDA-GPU ?
Which routines are GPU oriented ?
Thx

Fabien Fontaine-Vive
Institut de Chimie de Nice

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jbeuken
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Re: ABINIT on GPU

Post by jbeuken » Mon Jan 23, 2012 5:25 pm

Hello,

To make you wait, we can read in the release notes (abstract) of 6.12.1 version ( not yet released )

B. Most noticeable achievements

B.1 The Ground-state calculations can benefit from GPUs, with CUDA library.
See the input variable use_gpu_cuda, as well as the tests contained in the tests/gpu
subdirectory.
This functionnality is still in beta stage and has to be used carefully.
Note that to take benefit of the GPU efficiency the computation load has to be large enough.
Abinit has to be compiled with the NVidia Cuda package (v3.2+) as well as the Magma library (http://icl.cs.utk.edu/magma/).
Relevant configure options: --enable-gpu, --with-gpu-flavor, --with-gpu-prefix, NVCC, NVCC_FLAGS
and --with-linalg-flavor (for Magma activation).
When Abinit has been compiled with Cuda and an available Graphics card is detected, ground-states calculations
are automatically done on the GPU.
(F. Dahm and M. Torrent, with some testing by JM Beuken)


regards

jmb
------
Jean-Michel Beuken
Computer Scientist

VasiaS
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Joined: Fri Feb 03, 2012 9:15 pm

Re: ABINIT on GPU

Post by VasiaS » Fri Feb 03, 2012 10:16 pm

Hello, then I use abinit with cuda for t11.in (for H2 from Examples) I get in log this: ERROR while fft work_gpu ==> fofr: CUFFT_EXEC_FAILED and the program does not complete the calculation. Abinit was successfully installed at options:
./configure --enable-mpi FC=mpif90 --enable-gpu --with-gpu-flavor=cuda-double --with-gpu-libs="-L/usr/local/cuda/lib64 -lcublas -lcufft -lcudart" --with-gpu-incs="-I/usr/local/cuda/include" NVCC="/usr/local/cuda/bin/nvcc" NVCC_CPPFLAGS="-DHAVE_CUDA_SDK" NVCC_CFLAGS="-O3 -arch=sm_13 -Xptxas=-v --use_fast_math --compiler-options -O3,-Wall,-fPIC,-g -I/home/vasia/NVIDIA_GPU_Computing_SDK/CUDALibraries/common/inc -I/usr/local/cuda/include -I${PWDloc}/../src/incs"
I tried yet with --with-fft-flavor="fftw3-mkl" and -arch=sm_20 but I get the same case. I have 560 gtx. Can You help me? please :)
ps: sorry for my english

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pouillon
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Re: ABINIT on GPU

Post by pouillon » Mon Feb 06, 2012 6:19 pm

Cuda libraries are linked dynamically. Did you check that the LD_LIBRARY_PATH variable is properly set when running Abinit?
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain

VasiaS
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Joined: Fri Feb 03, 2012 9:15 pm

Re: ABINIT on GPU

Post by VasiaS » Tue Feb 07, 2012 1:00 pm

hmm... I tried this: export LD_LIBRARY_PATH=/usr/local/cuda/lib64 and export C_INCLUDE_PATH=/usr/local/cuda/include but it didn't help. Then I did ./configure... I get this:
checking cuda_runtime_api.h usability... yes
checking cuda_runtime_api.h presence... yes
checking for cuda_runtime_api.h... yes
checking cufft.h usability... yes
checking cufft.h presence... yes
checking for cufft.h... yes
checking cublas.h usability... yes
checking cublas.h presence... yes
checking for cublas.h... yes
checking whether Cuda programs can be compiled... yes
checking whether we have Cuda < 4... no
checking for the actual GPU support... cuda-double

I don't know much Linux and I do not know how else to check it.
I think the cause of my problem is the input file because input file from abinit/tests/gpu/input/t01.in works well.
Thank You for your help

crischawo
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Re: ABINIT on GPU

Post by crischawo » Tue Feb 07, 2012 7:21 pm

I would be very interested in some benchmarks vs. CPU - if You have the time to do some.
Chr.

VasiaS
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Joined: Fri Feb 03, 2012 9:15 pm

Re: ABINIT on GPU

Post by VasiaS » Wed Feb 08, 2012 12:50 pm

I have made the tests (built-in, cpu, fast and gpu). But I could not upload my files (43Mb) here (The extension is not allowed.). Сan You give me your e-mail?

VasiaS
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Re: ABINIT on GPU

Post by VasiaS » Wed Feb 08, 2012 5:47 pm

files containing my tests, can be found here https://www.yousendit.com/download/T2dk ... bUJqQThUQw File expiration date: February 15, 2012

crischawo
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Re: ABINIT on GPU

Post by crischawo » Wed Feb 08, 2012 6:42 pm

Thank You very much, I will have a look at it now.
Chr

VasiaS
Posts: 11
Joined: Fri Feb 03, 2012 9:15 pm

Re: ABINIT on GPU

Post by VasiaS » Fri Feb 10, 2012 8:18 pm

That You think about my errors in some tests?

nicspalla
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Joined: Mon Feb 27, 2012 12:35 pm

Re: ABINIT on GPU

Post by nicspalla » Mon Feb 27, 2012 12:40 pm

Hi VasiaS,
can you re-upload your tests?

thanks
Nicola

VasiaS
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Joined: Fri Feb 03, 2012 9:15 pm

Re: ABINIT on GPU

Post by VasiaS » Tue Feb 28, 2012 11:25 pm


roshan
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Re: ABINIT on GPU

Post by roshan » Thu Jan 08, 2015 5:56 am

Hi VasiaS,
can you re-upload your tests?

thanks
Roshan

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pouillon
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Re: ABINIT on GPU

Post by pouillon » Thu Jan 22, 2015 5:55 pm

@Roshan: this thread dates back to 2012. The tests were likely removed a long time ago.
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain

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