App Cuda....and OpenCl

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boboviz

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Message 4826 - Posted: 29 Mar 2017, 10:03:19 UTC

I see a new app Cuda for linux
Do you plan an OpenCl client?
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boboviz

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Message 4867 - Posted: 12 Jul 2017, 15:04:21 UTC - in response to Message 4826.  

Do you plan an OpenCl client?


Now, also Autodock has his OpenCl implementation
http://www.iwocl.org/wp-content/uploads/iwocl2017-valera-koch-molecular-docking.pdf
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mmonnin

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Message 4869 - Posted: 12 Jul 2017, 22:15:41 UTC

I don't see any GPU apps here.
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boboviz

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Message 4870 - Posted: 13 Jul 2017, 9:12:26 UTC - in response to Message 4869.  

I don't see any GPU apps here.


Hope in the future....
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boboviz

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Message 4934 - Posted: 25 Sep 2017, 18:55:16 UTC - in response to Message 4869.  

I don't see any GPU apps here.


From app's page:

Linux running on an AMD x86_64 or Intel EM64T CPU 0.04 (cuda23) 17 Sep 2017, 20:20:45 UTC
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Jim1348

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Message 4939 - Posted: 3 Oct 2017, 15:27:23 UTC - in response to Message 4934.  

I see that there is now also a user preference for the Nvidia cards. I will put a GTX-1070 on a Ubuntu 17.04 machine on it, and hope for the best.
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langfod

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Message 4941 - Posted: 4 Oct 2017, 15:53:47 UTC - in response to Message 4934.  
Last modified: 4 Oct 2017, 15:54:02 UTC

Which apps page is this from?

There is no listing on https://boinc.drugdiscoveryathome.com/apps.php
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Jim1348

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Message 4944 - Posted: 4 Oct 2017, 16:18:41 UTC - in response to Message 4941.  

Yes there is, listed under "gromacs". I was hoping someone would eventually apply GROMACS to BOINC GPU work, and this seems to be the first project to get to it.
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langfod

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Message 4946 - Posted: 4 Oct 2017, 16:28:20 UTC - in response to Message 4944.  

Ahh was only looking at the platform column where the GPU type is normally listed.


Thanks
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boboviz

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Message 5147 - Posted: 30 Oct 2017, 14:36:47 UTC - in response to Message 4946.  

Why not a opencl version?? :-)
HIP
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langfod

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Message 5149 - Posted: 30 Oct 2017, 18:35:13 UTC - in response to Message 5147.  

My first attempts at an OpenCL compile failed miserably. You might have better luck though.
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noxcivi

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Message 5152 - Posted: 1 Nov 2017, 8:36:57 UTC
Last modified: 1 Nov 2017, 8:45:11 UTC

I compiled a working gmx.exe BUT it only works, when the file is run from the standard dirs, else it fails the JIT-compilation of the opencl kernel. It needs the path to the dir where nbnxn_ocl_kernels.cl lies and that fails because "getKernelRootPath" from ocl_compiler.cpp always returns "C:/Program Files/Gromacs/shares/gromacs/...". For a boinc'able gmx_opencl.exe the KernelRootPath would probable need a fixed path to "/../../projects/boinc.drugdiscoveryathome.com". I am not sure if a project is allowed to make subdirectories in their project dir. Then one could put the opencl-kernel stuff into a opencl subdir.
I am working on Windows 10 FCU.
cmake .. -G "Visual Studio 15 2017 Win64" -DGMX_BUILD_SHARED_EXE=OFF -DCMAKE_LINKER="C:/Program Files (x86)/Microsoft Visual Studio/2017/Community/VC/Tools/MSVC/14.11.25503/bin/Hostx64/x64/link.exe" -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_BUILD_OWN_FFTW=ON  -DGMX_FFT_LIBRARY=mkl -DMKL_LIBRARIES="C:/Program Files (x86)/IntelSWTools/compilers_and_libraries_2018.0.124/windows/mkl/lib/intel64_win/mkl_intel_ilp64.lib;C:/Program Files (x86)/IntelSWTools/compilers_and_libraries_2018.0.124/windows/mkl/lib/intel64_win/mkl_sequential.lib;C:/Program Files (x86)/IntelSWTools/compilers_and_libraries_2018.0.124/windows/mkl/lib/intel64_win/mkl_core.lib" -DMKL_INCLUDE_DIR="%MKLROOT%"\include -DGMX_SIMD=AVX2_256 -DGMX_GPU=on -DGMX_USE_OPENCL=on

OpenCL 2.0 from NVidia Toolkit and OpenCL 2.1 from Intel OCL SDK worked fine for me. Without putting in a -DOPENCL_INCLUDE_DIR cmake automatically chose Nvidia.
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noxcivi

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Message 5153 - Posted: 1 Nov 2017, 11:49:30 UTC - in response to Message 5152.  

Setting the GMX_OCL_FILE_PATH cmake switch seems not to work, but I could not find out why. Next I will try hardcoding a path to get rid of the "C:\Program Files\Gromacs" part.
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boboviz

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Message 5154 - Posted: 1 Nov 2017, 14:56:20 UTC - in response to Message 5152.  
Last modified: 1 Nov 2017, 15:05:39 UTC

It needs the path to the dir where nbnxn_ocl_kernels.cl lies and that fails because "getKernelRootPath" from ocl_compiler.cpp always returns "C:/Program Files/Gromacs/shares/gromacs/...". For a boinc'able gmx_opencl.exe the KernelRootPath would probable need a fixed path to "/../../projects/boinc.drugdiscoveryathome.com". I am not sure if a project is allowed to make subdirectories in their project dir.


Why not to create a subdir? I think it's not a problem. If you're not sure, this is a question for Boinc forum
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noxcivi

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Message 5155 - Posted: 2 Nov 2017, 13:44:57 UTC
Last modified: 2 Nov 2017, 13:46:20 UTC

I was kinda stupid. GMX_OCL_FILE_PATH is an environment varialble not a cmake switch. For my tests I just put the app and all needed files in one directory and use the powershell. With that there it is an easy way:
$env:GMX_OCL_FILE_PATH =pwd
Setting that could be done by the wrapper. But that is a job, that needs to be done by the DD@home team.

PS: I test my gmx apps with contents from the job file gmx_GMX-T025_XXXX_TTTTT_tasks.gmx_92_1000.in and w/o using the wrapper.
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boboviz

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Message 5156 - Posted: 2 Nov 2017, 19:04:25 UTC - in response to Message 5155.  

Setting that could be done by the wrapper. But that is a job, that needs to be done by the DD@home team.


I hope someone of DD team is reading this thread.
I'd like the idea to use my little rx560 on this project
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boboviz

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Message 5162 - Posted: 24 Nov 2017, 8:11:29 UTC - in response to Message 5156.  

No news on opencl side.... :-(
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