Merge branch 'master' into collected-post-stable-patches (37a597cc) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -1325,7 +1325,7 @@ if(BUILD_LIB)
		configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY)
		install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
		configure_file(FindLAMMPS.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake @ONLY)
		install(FILES ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake DESTINATION ${CMAKE_INSTALL_DATADIR}/cmake/Module)
		install(FILES ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake DESTINATION ${CMAKE_INSTALL_DATADIR}/cmake/Modules)
		else()
		list(APPEND LMP_SOURCES ${LIB_SOURCES})
		endif()

cmake/README.md

+19 −2

Original line number	Diff line number	Diff line
		@@ -24,7 +24,7 @@ tasks, act as a reference and provide examples of typical use cases.
		* [Build directory vs. Source Directory](#build-directory-vs-source-directory)
		* [Defining and using presets](#defining-and-using-presets)
		* [Reference](#reference)
		* [Common CMAKE Configuration Options](#common-cmake-configuration-options)
		* [Common CMake Configuration Options](#common-cmake-configuration-options)
		* [LAMMPS Configuration Options](#lammps-configuration-options)
		* [Parallelization and Accelerator Packages](#parallelization-and-accelerator-packages)
		* [Default Packages](#default-packages)
		@@ -179,7 +179,7 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake

		# Reference

		## Common CMAKE Configuration Options
		## Common CMake Configuration Options


		<table>
		@@ -208,6 +208,16 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake
		</dl>
		</td>
		</tr>
		<tr>
		<td><code><CMAKE_VERBOSE_MAKEFILE/code></td>
		<td>Enable verbose output from Makefile builds (useful for debugging), the same can be achived by adding `VERBOSE=1` to the `make` call.</td>
		<td>
		<dl>
		<dt><code>off</code> (default)</dt>
		<dt><code>on</code></dt>
		</dl>
		</td>
		</tr>
		</tbody>
		</table>

		@@ -1729,6 +1739,13 @@ cache by setting the `CMAKE_C_COMPILER`, `CMAKE_CXX_COMPILER`,
		value of `FC` environment variable at first `cmake` run
		</td>
		</tr>
		<tr>
		<td><code>CXX_COMPILER_LAUNCHER</code></td>
		<td>CMake will run this tool and pass the compiler and its arguments to the tool. Some example tools are distcc and ccache.</td>
		<td>
		(empty)
		</td>
		</tr>
		</tbody>
		</table>

doc/src/Install_linux.txt

+6 −6

Original line number	Diff line number	Diff line
		@@ -15,7 +15,7 @@ Binaries are available for different versions of Linux:
		"Pre-built Fedora Linux executables"_#fedora
		"Pre-built EPEL Linux executables (RHEL, CentOS)"_#epel
		"Pre-built OpenSuse Linux executables"_#opensuse
		"Pre-built Gentoo Linux executable"_#gentoo :all(b)
		"Gentoo Linux executable"_#gentoo :all(b)

		:line

		@@ -87,11 +87,11 @@ linking to the C library interface (lammps-devel, lammps-mpich-devel,
		lammps-openmpi-devel), the header for compiling programs using
		the C library interface (lammps-headers), and the LAMMPS python
		module for Python 3. All packages can be installed at the same
		time and the name of the LAMMPS executable is {lmp} in all 3 cases.
		By default, {lmp} will refer to the serial executable, unless
		one of the MPI environment modules is loaded
		time and the name of the LAMMPS executable is {lmp} and {lmp_openmpi}
		or {lmp_mpich} respectively. By default, {lmp} will refer to the
		serial executable, unless one of the MPI environment modules is loaded
		("module load mpi/mpich-x86_64" or "module load mpi/openmpi-x86_64").
		Then the corresponding parallel LAMMPS executable is used.
		Then the corresponding parallel LAMMPS executable can be used.
		The same mechanism applies when loading the LAMMPS python module.

		To install LAMMPS with OpenMPI and run an input in.lj with 2 CPUs do:
		@@ -150,7 +150,7 @@ Thanks to Christoph Junghans (LANL) for making LAMMPS available in OpenSuse.

		:line

		Pre-built Gentoo Linux executable :h4,link(gentoo)
		Gentoo Linux executable :h4,link(gentoo)

		LAMMPS is part of Gentoo's main package tree and can be installed by
		typing:

src/USER-FEP/pair_lj_cut_soft.cpp

+3 −0

Original line number	Diff line number	Diff line
		@@ -566,6 +566,9 @@ double PairLJCutSoft::init_one(int i, int j)
		epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
		sigma[i][i],sigma[j][j]);
		sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
		if (lambda[i][i] != lambda[j][j])
		error->all(FLERR,"Pair lj/cut/soft different lambda values in mix");
		lambda[i][j] = lambda[i][i];
		cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
		}

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