[gmx-users] gromacs 4.6.4 query

[Chaitali Chandratre]

Dear Sir,

Below is error message for gromacs-4.6.4 gpu enabled install:
---------------------------------------------------------------------------------------------------------------------------
make error :

"[chaitalij at gpu4 build-gpu]$ make
[  0%] Building NVCC (Device) object
src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir//./cuda_tools_generated_pmalloc_cuda.cu.o
/opt/CUDA-5.5/include/host_config.h(72): catastrophic error: #error
directive: -- unsupported ICC configuration! Only ICC 12.1 on Linux x86_64
is supported!
 #error -- unsupported ICC configuration! Only ICC 12.1 on Linux x86_64 is
supported!
  ^

CMake Error at cuda_tools_generated_pmalloc_cuda.cu.o.cmake:206 (message):
 Error generating
  path/to/gromacs/gromacs-4.6.4/build-gpu/src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir//./cuda_tools_generated_pmalloc_cuda.cu.o


make[2]: ***
[src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/./cuda_tools_generated_pmalloc_cuda.cu.o]
Error 1
make[1]: *** [src/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/all] Error 2
make: *** [all] Error 2
"
-------------------------------------------------------------------------------------------------------------------------

Below is config command :
----------------------------------------------------------------------------------------------------------------------
"
/path/to/cmake-2.8.12.1/bin/cmake  -DGMX_FFT_LIBRARY=mkl
-DMKL_LIBRARIES="/path/to//mkl/lib/intel64"
-DMKL_INCLUDE_DIR="/path/to//mkl/include" -D
CMAKE_INSTALL_PREFIX=/path/to//gromacs-4.6.4/build-gpu/  -DGMX_MPI=ON
-DGMX_GPU=ON -DCUDA_HOST_COMPILER=/path/to/intel64/icc
-DCUDA_TOOLKIT_ROOT_DIR=/opt/CUDA-5.5/ /path/to/gromacs-4.6.4/
"
------------------------------------------------------------------------------------------------------------------------
Icc details :
icc version 13.0.1 (gcc version 4.4.6 compatibility)

OpenMM is not available in environment.




On Mon, Feb 10, 2014 at 6:15 PM, Szilárd Páll <pall.szilard at gmail.com>wrote:

> On Mon, Feb 10, 2014 at 1:27 PM, Chaitali Chandratre
> <chaitujoshi at gmail.com> wrote:
> > Dear Sir,
> >
> > I have question w.r.t gromacs-4.6.4 installation with GPU support.
> > I have installed non-GPU vesion(for 4.6.4) and it works fine.
> >
> > But while compiling with gpu (-DGMX_GPU=ON
> > -DCUDA_TOOLKIT_ROOT_DIR=/opt/CUDA-5.5)
> > It gives compilation error. The node is having gpu card fermi and
> cuda5.5.
> >
> > Do I need to set some more things?
>
> Yes, perhaps you could tell us what the error is. :)
>
> --
> Szilárd
>
> >
> > Thanks.
> >
> > --
> > With Regards,
> >    Chaitali
> >
> > "I know everything happens for a reason...But sometimes I wish I knew
> what
> > the reason was !! "
> > --
> > Gromacs Users mailing list
> >
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>



-- 
With Regards,
   Chaitali

"I know everything happens for a reason...But sometimes I wish I knew what
the reason was !! "