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1. CMAKE INSTALL MAN PAGES MAC OS
2. CMAKE INSTALL MAN PAGES INSTALL
3. CMAKE INSTALL MAN PAGES CODE
4. CMAKE INSTALL MAN PAGES DOWNLOAD

Both clang and gcc will work, but they produce lower performance and each have some shortcomings.

CMAKE INSTALL MAN PAGES MAC OS

If you are running on Mac OS X, the best option is the Intel compiler.

CMAKE INSTALL MAN PAGES CODE

Thus, on the most recent AMD processors you want to use gcc version 4.7 or later for best performance! The Intel compiler will only generate code for the subset also supported by Intel processors, and that is significantly slower. On the AMD Bulldozer architecture (Opteron 6200), AMD introduced fused multiply-add instructions and an "FMA4" instruction format not available on Intel x86 processors. Opteron 6100-series processors), it is worth using the Intel compiler for better performance, but gcc version 4.7 and later are also reasonable. On AMD-based x86 hardware up through the "K10" microarchitecture ("Family 10h") Thuban/Magny-Cours architecture (e.g. The Intel and GNU compilers produce much faster GROMACS executables than the PGI and Cray compilers. The Intel compiler has historically been better at instruction scheduling, but recent gcc versions have proved to be as fast or sometimes faster than Intel. On Intel-based x86 hardware, we recommend you to use the GNU compilers version 4.7 or later or Intel compilers version 12 or later for best performance. The configuration does a good job at detecting this, and you will usually get warnings if GROMACS and your hardware support a more recent instruction set than your compiler. This can have a substantial effect on performance, but for recent processors you also need a similarly recent compiler that includes support for the corresponding SIMD instruction set to get this benefit. In particular, GROMACS includes a lot of explicit SIMD (single instruction, multiple data) optimization that can use assembly instructions available on most modern processors. This makes GROMACS performance sensitive to the compiler used, and the binary will often only work on the hardware for which it is compiled. There is a large amount of GROMACS code that depends on effective compiler optimization to get high performance. In practice, many compilers struggle to do a good job optimizing the GROMACS architecture-optimized SIMD kernels.įor best performance, the GROMACS team strongly recommends you get the most recent version of your preferred compiler for your platform. Getting good performance on an OS and architecture requires choosing a good compiler. Technically, GROMACS can be compiled on any platform with an ANSI C99 and C++98 compiler, and their respective standard C/C++ libraries.

CMAKE INSTALL MAN PAGES INSTALL

-DCMAKE_INSTALL_PREFIX=xxx to install GROMACS to a non-standard location (default /usr/local/gromacs).-DCMAKE_PREFIX_PATH=xxx to add a non-standard location for CMake to search for libraries.-DGMX_DOUBLE=on to run GROMACS in double precision (slower, and not normally useful).-DGMX_BUILD_MDRUN_ONLY=on to build only the mdrun binary, e.g.-DGMX_SIMD=xxx to specify the level of SIMD support of the node on which mdrun will run.-DGMX_GPU=on to build using nvcc to run with an NVIDIA GPU.-DGMX_MPI=on to build using an MPI wrapper compiler.-DCMAKE_CXX_COMPILER=xxx equal to the name of the C++98 compiler you wish to use (or the environment variable CXX).-DCMAKE_C_COMPILER=xxx equal to the name of the C99 compiler you wish to use (or the environment variable CC).Sadly, the interactions of hardware, libraries, and compilers are only going to continue to get more complex.Īs above, and with further details below, but you should consider using the following CMake options with the appropriate value instead of xxx : If you want to get the maximum value for your hardware with GROMACS, you will have to read further.

Overall, this build of GROMACS will be correct and reasonably fast on the machine upon which cmake ran. If you already have FFTW installed, you can remove that argument to cmake.

CMAKE INSTALL MAN PAGES DOWNLOAD

This will download and build first the prerequisite FFT library followed by GROMACS. DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON Or, as a sequence of commands to execute: tar xfz gromacs-5.0.7.tar.gzĬmake.