Gromacs 5.1.4 for GPU
ウェブページ
バージョン
5.1.4
ビルド環境
- Intel Compiler 15.0.2
- Cuda compilation tools, release 7.5, V7.5.17
- cmake 2.8.12
ビルドに必要なファイル
- gromacs-5.1.4.tar.gz
- int128.patch
パッチファイル
int128.patch
--- src/external/boost/boost/config/compiler/intel.hpp.orig 2014-06-18 00:14:19.000000000 +0900 +++ src/external/boost/boost/config/compiler/intel.hpp 2014-07-09 09:59:27.000000000 +0900 @@ -35,10 +35,14 @@ #endif #ifdef BOOST_INTEL_STDCXX0X +#ifndef BOOST_COMPILER #define BOOST_COMPILER "Intel C++ C++0x mode version " BOOST_STRINGIZE(BOOST_INTEL_CXX_VERSION) +#endif #else +#ifndef BOOST_COMPILER #define BOOST_COMPILER "Intel C++ version " BOOST_STRINGIZE(BOOST_INTEL_CXX_VERSION) #endif +#endif #define BOOST_INTEL BOOST_INTEL_CXX_VERSION #if defined(_WIN32) || defined(_WIN64) @@ -303,10 +307,6 @@ # define BOOST_HAS_STDINT_H #endif -#if defined(__LP64__) && defined(__GNUC__) && (BOOST_INTEL_CXX_VERSION >= 1310) -# define BOOST_HAS_INT128 -#endif - // // last known and checked version: #if (BOOST_INTEL_CXX_VERSION > 1310
ビルド手順
#!/bin/csh -f umask 022 set file_gromacs=/home/users/${USER}/build/gromacs514/gromacs-5.1.4.tar.gz set file_patch2=/home/users/${USER}/build/gromacs514/int128.patch set prefix=/local/apl/pg/gromacs514-CUDA set work=/work/users/${USER} source /opt/intel/composer_xe_2015.2.164/bin/compilervars.csh intel64 #------------------------------------------------------------------------------ cd ${work} if (-d gromacs-5.1.4) then mv gromacs-5.1.4 gromacs-erase rm -rf gromacs-erase & endif tar xzf ${file_gromacs} cd gromacs-5.1.4 patch -p0 < ${file_patch2} # setenv CC icc setenv CXX icpc setenv F77 ifort setenv F90 ifort setenv FC ifort mkdir rccs-gpu cd rccs-gpu cmake28 .. -DCMAKE_INSTALL_PREFIX=${prefix} \ -DCMAKE_VERBOSE_MAKEFILE=ON \ -DGMX_MPI=OFF \ -DGMX_GPU=ON \ -DGMX_DOUBLE=OFF \ -DGMX_FFT_LIBRARY=mkl \ -DREGRESSIONTEST_DOWNLOAD=OFF make -j 12 make install cd ..