[gmx-users] GPU build error

[Szilárd Páll]

Hi,

Never seen this error, it looks like the compiler chokes on some boost
header. At the same time, the "__int128"-related error seems to
indicate that setting the -gcc-version=XYZ flag to some older gcc
(e.g. 4.5/4.6) and by that requesting compatibility mode with the
specified gcc version could solve he latter error.

However, note that:
- CUDA typically supports a single Intel compiler version, based on
the include/host_config.h line 70 for CUDA 6.0 this seems to te be
v13.10 - whatever that is equivalent with in 2013 SP notation;
- You will typically get better performance with a modern gcc, e.g.
4.8, than with icc.

Cheers,
--
Szilárd


On Tue, Jul 15, 2014 at 7:35 PM, Sikandar Mashayak <symashayak at gmail.com> wrote:
> Hi,
>
> I am trying to build with GPU acceleration, and I get the following build
> error. However, if
> set GMX_GPU=OFF and keep MPI=ON it compiles.
>
> Could anyone please suggest how to resolve the issue?
>
> Thanks,
> Sikandar
>
> /home/projects/cuda/6.0.37/bin/nvcc
> /home/smashay/gromacs/gromacs-5.0/src/gromacs/mdlib/nbnxn_cuda/
> nbnxn_cuda_data_mgmt.cu -c -o
> /home/smashay/gromacs/build/src/gromacs/mdlib/nbnxn_cuda/CMakeFiles/nbnxn_cuda.dir//./nbnxn_cuda_generated_nbnxn_cuda_data_mgmt.cu.o
> -ccbin /home/projects/intel/compilers/2013/13.SP1.1.106/bin/icc -m64
> -DHAVE_CONFIG_H -DBOOST_NO_TYPEID -Xcompiler
> ,\"-mavx\",\"-w3\",\"-wd111\",\"-wd177\",\"-wd181\",\"-wd193\",\"-wd271\",\"-wd304\",\"-wd383\",\"-wd424\",\"-wd444\",\"-wd522\",\"-wd593\",\"-wd869\",\"-wd981\",\"-wd1418\",\"-wd1419\",\"-wd1572\",\"-wd1599\",\"-wd2259\",\"-wd2415\",\"-wd2547\",\"-wd2557\",\"-wd3280\",\"-wd3346\",\"-wd1782\",\"-ip\",\"-funroll-all-loops\",\"-alias-const\",\"-ansi-alias\",\"-O3\",\"-DNDEBUG\"
> -gencode arch=compute_20,code=sm_20 -gencode arch=compute_20,code=sm_21
> -gencode arch=compute_30,code=sm_30 -gencode arch=compute_35,code=sm_35
> -gencode arch=compute_35,code=compute_35 -use_fast_math -DNVCC
> -I/home/smashay/gromacs/gromacs-5.0/src/gromacs/mdlib/nbnxn_cuda
> -I/home/projects/cuda/6.0.37/include
> -I/home/smashay/gromacs/gromacs-5.0/src
> -I/home/smashay/gromacs/gromacs-5.0/src/external/thread_mpi/include
> -I/home/smashay/gromacs/build/src
> -I/home/smashay/gromacs/build/src/gromacs/utility
> -I/home/smashay/gromacs/gromacs-5.0/src/gromacs/legacyheaders
> -I/home/smashay/gromacs/include
> -I/home/smashay/gromacs/gromacs-5.0/src/external/boost
> -I/home/smashay/gromacs/gromacs-5.0/src/external/tng_io/include
> -I/home/smashay/gromacs/build/src/external/tng_io/include
> -I/home/projects/cuda/6.0.37/include
> In file included from
> /home/smashay/gromacs/gromacs-5.0/src/external/boost/boost/config.hpp(35),
>                  from
> /home/smashay/gromacs/gromacs-5.0/src/external/boost/boost/smart_ptr/scoped_ptr.hpp(14),
>                  from
> /home/smashay/gromacs/gromacs-5.0/src/external/boost/boost/scoped_ptr.hpp(14),
>                  from
> /home/smashay/gromacs/gromacs-5.0/src/gromacs/utility/common.h(50),
>                  from
> /home/smashay/gromacs/gromacs-5.0/src/gromacs/mdlib/nbnxn_cuda/
> nbnxn_cuda_data_mgmt.cu(63):
> /home/smashay/gromacs/gromacs-5.0/src/external/boost/boost/config/compiler/intel.hpp(40):
> warning #47: incompatible redefinition of macro "BOOST_COMPILER" (declared
> at line 11 of
> "/home/smashay/gromacs/gromacs-5.0/src/external/boost/boost/config/compiler/nvcc.hpp")
>   #define BOOST_COMPILER "Intel C++ version "
> BOOST_STRINGIZE(BOOST_INTEL_CXX_VERSION)
>           ^
>
> /home/smashay/gromacs/gromacs-5.0/src/external/boost/boost/config/suffix.hpp(496):
> error: identifier "__int128" is undefined
>
> /home/smashay/gromacs/gromacs-5.0/src/external/boost/boost/config/suffix.hpp(497):
> error: expected a ";"
> --
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