[gmx-users] GPU build error

[Sikandar Mashayak]

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 ";"