compiler versions are
* GNU (gcc/libstdc++) 7
-* Intel (icc) 19.1
* LLVM (clang/libc++) 5
* Microsoft (MSVC) 2017 15.7
not offer competitive performance. We recommend against PGI because
the performance with C++ is very bad.
+The Intel classic compiler (icc/icpc) is no longer supported in
+|Gromacs|. Use Intel's newer clang-based compiler from oneAPI, or
+gcc.
+
The xlc compiler is not supported and version 16.1 does not compile on
POWER architectures for |Gromacs|\ -\ |version|. We recommend to use
the gcc compiler instead, as it is being extensively tested.
compiler also manages the standard library library via compiler flags,
these will be honored. For configuration of other compilers, read on.
-On Linux, both the Intel and clang compiler use the libstdc++ which
+On Linux, the clang compilers use the libstdc++ which
comes with gcc as the default C++ library. For |Gromacs|, we require
the compiler to support libstc++ version 7.1 or higher. To select a
particular libstdc++ library, provide the path to g++ with
``-DGMX_GPLUSPLUS_PATH=/path/to/g++``.
-On Windows with the Intel compiler, the MSVC standard library is used,
-and at least MSVC 2017 15.7 is required. Load the environment variables with
-vcvarsall.bat.
-
To build with clang and llvm's libcxx standard library, use
``-DCMAKE_CXX_FLAGS=-stdlib=libc++``.
-If you are running on Mac OS X, the best option is the Intel
-compiler. Both clang and gcc will work, but they produce lower
-performance and each have some shortcomings. clang 3.8 now offers
-support for OpenMP, and so may provide decent performance.
+If you are running on Mac OS X, the best option is gcc. The Apple
+clang compiler provided by MacPorts will work, but does not support
+OpenMP, so will probably not provide best performance.
For all non-x86 platforms, your best option is typically to use gcc or
the vendor's default or recommended compiler, and check for
^^^^^^^^^^^^^^
Xeon Phi processors, hosted or self-hosted, are supported.
-Only symmetric (aka native) mode is supported on Knights Corner. The
-performance depends among other factors on the system size, and for
-now the performance might not be faster than CPUs. When building for it,
-the recommended configuration is
-
-::
-
- cmake .. -DCMAKE_TOOLCHAIN_FILE=Platform/XeonPhi
- make
- make install
-
-
The Knights Landing-based Xeon Phi processors behave like standard x86 nodes,
but support a special SIMD instruction set. When cross-compiling for such nodes,
use the ``AVX_512_KNL`` SIMD flavor.
gcc versions 7 and 8,
clang versions 8 and 9,
and
-a beta version of oneAPI containing Intel's compiler.
+a version of oneAPI containing Intel's clang-based compiler.
For this testing, we use Ubuntu 18.04 or 20.04 operating system.
Other compiler, library, and OS versions are tested less frequently.
For details, you can have a look at the