Quick and dirty installation
----------------------------
1. Get the latest version of your C and C++ compilers.
-2. Check that you have CMake version |GMX_CMAKE_MINIMUM_REQUIRED_VERSION| or later.
+2. Check that you have CMake version |CMAKE_MINIMUM_REQUIRED_VERSION| or later.
3. Get and unpack the latest version of the |Gromacs| tarball.
4. Make a separate build directory and change to it.
5. Run ``cmake`` with the path to the source as an argument
frequently provides the best performance.
You should strive to use the most recent version of your
-compiler. Minimum supported compiler versions are
+compiler. Since we require full C++11 support the minimum supported
+compiler versions are
-* GNU (gcc) 4.6
-* Intel (icc) 14
-* LLVM (clang) 3.4
+* GNU (gcc) 4.8.1
+* Intel (icc) 15.0
+* LLVM (clang) 3.3
* Microsoft (MSVC) 2015
Other compilers may work (Cray, Pathscale, older clang) but do
On Linux, both the Intel and clang compiler use the libstdc++ which
comes with gcc as the default C++ library. For |Gromacs|, we require
-the compiler to support libstc++ version 4.6.1 or higher. To select a
+the compiler to support libstc++ version 4.8.1 or higher. To select a
particular libstdc++ library, use:
* For Intel: ``-DGMX_STDLIB_CXX_FLAGS=-gcc-name=/path/to/gcc/binary``
the vendor's default or recommended compiler, and check for
specialized information below.
+For updated versions of gcc to add to your Linux OS, see
+
+* Ubuntu: `Ubuntu toolchain ppa page`_
+* RHEL/CentOS: `EPEL page`_ or the RedHat Developer Toolset
+
Compiling with parallelization options
--------------------------------------
GPU support
^^^^^^^^^^^
|Gromacs| has excellent support for NVIDIA GPUs supported via CUDA.
-NVIDIA's CUDA_ version |REQUIRED_CUDA_VERSION| software development kit is required,
-and the latest version is strongly encouraged. NVIDIA GPUs with at
+On Linux with gcc, NVIDIA's CUDA_ version |REQUIRED_CUDA_VERSION|
+software development kit is required, and the latest
+version is strongly encouraged. Using Intel or Microsoft compilers
+requires version 7.0 and 8.0, respectively. NVIDIA GPUs with at
least NVIDIA compute capability |REQUIRED_CUDA_COMPUTE_CAPABILITY| are
required, e.g. Fermi, Kepler, Maxwell or Pascal cards. You are strongly recommended to
get the latest CUDA version and driver supported by your hardware, but
-----
|Gromacs| builds with the CMake build system, requiring at least
-version |GMX_CMAKE_MINIMUM_REQUIRED_VERSION|. You can check whether
+version |CMAKE_MINIMUM_REQUIRED_VERSION|. You can check whether
CMake is installed, and what version it is, with ``cmake
--version``. If you need to install CMake, then first check whether
your platform's package management system provides a suitable version,
it works because we have tested it. We do test on Linux, Windows, and
Mac with a range of compilers and libraries for a range of our
configuration options. Every commit in our git source code repository
-is currently tested on x86 with gcc versions ranging from 4.6 through
-5.2, and versions 16 of the Intel compiler as well as Clang
-version 3.4 through 3.8. For this, we use a variety of GNU/Linux
+is currently tested on x86 with a number of gcc versions ranging from 4.8.1
+through 6.1, versions 16 of the Intel compiler, and Clang
+versions 3.4 through 3.8. For this, we use a variety of GNU/Linux
flavors and versions as well as recent versions of Windows. Under
Windows, we test both MSVC 2015 and version 16 of the Intel compiler.
For details, you can