[gmx-users] Installing GMX-GPU 4.5.5 calculating SASA

[lloyd riggs]

So,

This is slightly aside from the installation of the openMM (cuda), but is CUDA related.

Does anyone know the state of the CUDA to OpenCL porting the AMD (CUDA teams said they were going to do this) and then further all CUDA work as OpenCL, as no one has mentioned anything on this since 2010 (the CUDA web site).  There are however several useful code bits such as openCLpython, JAVAopenCL, etc...

Also, How much for an ATI emulator that works with CUDA?  As I understand it the only main problem is how the 8 by 8 GPU compute units are arranged on the device, and not even the actual code, so one could just easily write the ATI device specs into a CUDA code or vise versa?

Just interested but lacking any time to even start to attempt such things, but anything of this nature would make my life and many I know much easier.

Sincerely,

Stephan Lloyd Watkins

-------- Original-Nachricht --------
> Datum: Tue, 31 Jan 2012 21:50:53 +0300
> Von: "Андрей Гончар" <gontchar at gmail.com>
> An: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Betreff: Re: [gmx-users] Installing GMX-GPU 4.5.5

> You should try this:
> http://verahill.blogspot.com/2012/01/debian-testing-64-wheezy-compiling_20.html
> 
> 2012/1/31 Efrat Exlrod <Efrat.Exlrod at biu.ac.il>:
> > Hi,
> >
> > I'm compiling gromacs 4.5.5 with gcc compiler (v 4.5.3), cmake (2.8.7)
> and
> > OpenMM 3.1.1 on Linux (Red Hat release 5.7). I have followed the
> > installation instructions.
> >
> > The configuration seems to work well.
> >
> >> ~/progs/cmake-2.8.7/bin/cmake -DGMX_OPENMM=ON
> >> -DCUDA_TOOLKIT_ROOT_DIR:PATH=/opt/cuda
> >> -DCMAKE_C_COMPILER:FILEPATH=/private/gnss/local/bin/gcc
> >> -DCMAKE_INSTALL_PREFIX=/private/gnss/Gromacs_455
> >
> > But, when I run make mdrun I get the following error:
> >
> >>make mdrun
> > [  0%] Building NVCC (Device) object
> > src/kernel/gmx_gpu_utils/./gmx_gpu_utils_generated_memtestG80_core.cu.o
> > cc1plus: error: unrecognized command line option
> "-fexcess-precision=fast"
> > CMake Error at
> > CMakeFiles/gmx_gpu_utils_generated_memtestG80_core.cu.o.cmake:198
> (message):
> >   Error generating
> >
> >
> /private/gnss/Gromacs_Install_455/gromacs-4.5.5/src/kernel/gmx_gpu_utils/./gmx_gpu_utils_generated_memtestG80_core.cu.o
> >
> >
> > make[3]: ***
> >
> [src/kernel/gmx_gpu_utils/./gmx_gpu_utils_generated_memtestG80_core.cu.o]
> > Error 1
> > make[2]: *** [src/kernel/gmx_gpu_utils/CMakeFiles/gmx_gpu_utils.dir/all]
> > Error 2
> > make[1]: *** [src/kernel/CMakeFiles/mdrun.dir/rule] Error 2
> > make: *** [mdrun] Error 2
> >
> > When I run make mdrun after deleting the 2 occurences of
> > "-fexcess-precision=fast" from CMakeCache.txt the compilation works.
> >
> > What could be the problem?
> >
> > Thanks, Efrat
> >
> > --
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> 
> 
> -- 
> 
> Андрей Гончар
> -- 
> gmx-users mailing list    gmx-users at gromacs.org
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