From: Roland Schulz <roland.schulz@intel.com>
Date: Tue, 7 Jan 2020 04:55:49 +0000 (-0800)
Subject: Add support for ICC NextGen with MKL
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=fc1fddcb07967fa199bcd40df4926c7e6d3d8984;p=alexxy%2Fgromacs.git

Add support for ICC NextGen with MKL

Change-Id: I2ac3d994736f2261955db65c7c039b7c33cdbaa7
---

diff --git a/cmake/gmxManageFFTLibraries.cmake b/cmake/gmxManageFFTLibraries.cmake
index ff485cd95f..eab2f486fd 100644
--- a/cmake/gmxManageFFTLibraries.cmake
+++ b/cmake/gmxManageFFTLibraries.cmake
@@ -1,7 +1,7 @@
 #
 # This file is part of the GROMACS molecular simulation package.
 #
-# Copyright (c) 2012,2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
+# Copyright (c) 2012,2013,2014,2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by
 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
 # and including many others, as listed in the AUTHORS file in the
 # top-level source directory and at http://www.gromacs.org.
@@ -32,6 +32,8 @@
 # To help us fund GROMACS development, we humbly ask that you cite
 # the research papers on the package. Check out http://www.gromacs.org.
 
+include(gmxTestICCNextGen)
+
 # Manage setup of the different FFT libraries we can use in Gromacs.
 set(PKG_FFT "")
 set(PKG_FFT_LIBS "")
@@ -40,7 +42,8 @@ set(PKG_FFT_LIBS "")
 # stuff...
 set(MKL_MANUALLY FALSE)
 if (GMX_FFT_LIBRARY STREQUAL "MKL" AND
-    NOT (CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_GREATER "11"))
+    NOT ((CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_GREATER "11")
+         OR GMX_ICC_NEXTGEN))
     # The user will have to provide the set of magic libraries in
     # MKL_LIBRARIES (see below), which we cache (non-advanced), so that they
     # don't have to keep specifying it, and can easily see that
diff --git a/cmake/gmxTestICCNextGen.cmake b/cmake/gmxTestICCNextGen.cmake
new file mode 100644
index 0000000000..06af4aee3c
--- /dev/null
+++ b/cmake/gmxTestICCNextGen.cmake
@@ -0,0 +1,41 @@
+#
+# This file is part of the GROMACS molecular simulation package.
+#
+# Copyright (c) 2020, by the GROMACS development team, led by
+# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+# and including many others, as listed in the AUTHORS file in the
+# top-level source directory and at http://www.gromacs.org.
+#
+# GROMACS is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public License
+# as published by the Free Software Foundation; either version 2.1
+# of the License, or (at your option) any later version.
+#
+# GROMACS is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with GROMACS; if not, see
+# http://www.gnu.org/licenses, or write to the Free Software Foundation,
+# Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+#
+# If you want to redistribute modifications to GROMACS, please
+# consider that scientific software is very special. Version
+# control is crucial - bugs must be traceable. We will be happy to
+# consider code for inclusion in the official distribution, but
+# derived work must not be called official GROMACS. Details are found
+# in the README & COPYING files - if they are missing, get the
+# official version at http://www.gromacs.org.
+#
+# To help us fund GROMACS development, we humbly ask that you cite
+# the research papers on the package. Check out http://www.gromacs.org.
+
+# CMake detects ICC NextGen (based on LLVM) as Clang
+if (CMAKE_CXX_COMPILER_ID MATCHES "Clang")
+    include(CheckCXXSourceCompiles)
+    check_cxx_source_compiles(
+        "int main() { return __INTEL_LLVM_COMPILER; }"
+        GMX_ICC_NEXTGEN)
+endif()
diff --git a/docs/release-notes/2020/2020.1.rst b/docs/release-notes/2020/2020.1.rst
index 6bee9f563b..9c3b1f108c 100644
--- a/docs/release-notes/2020/2020.1.rst
+++ b/docs/release-notes/2020/2020.1.rst
@@ -22,6 +22,11 @@ Fixes for ``gmx`` tools
 Fixes that affect portability
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
+Add support for ICC NextGen
+"""""""""""""""""""""""""""
+
+Add support for Intel Compiler based on LLVM technology.
+To compile GROMACS with this compiler use ``CXX=icpc CXXFLAGS=-qnextgen cmake``.
 
 Miscellaneous
 ^^^^^^^^^^^^^