forked from lijiext/lammps
update documentation for changes in USER-INTEL support in CMake
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@ -155,11 +155,13 @@ make
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The CMake build exposes a lot of different options. In the old build system
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some of the package selections were possible by using special make target like
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`make yes-std` or `make no-lib`. Achieving the same result with cmake requires
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`make yes-std` or `make no-lib`. Achieving a similar result with cmake requires
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specifying all options manually. This can quickly become a very long command
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line that is hard to handle. While these could be stored in a simple script
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file, there is another way of defining "presets" to compile LAMMPS in a certain
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way.
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way. Since the cmake build process - contrary to the conventional build system -
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includes the compilation of the bundled libraries into the standard build process,
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the grouping of those presets is somewhat different.
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A preset is a regular CMake script file that can use constructs such as
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variables, lists and for-loops to manipulate configuration options and create
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@ -171,10 +173,10 @@ Such a file can then be passed to cmake via the `-C` flag. Several examples of
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presets can be found in the `cmake/presets` folder.
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```bash
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# build LAMMPS with all "standard" packages which don't use libraries and enable GPU package
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# build LAMMPS with all packages enabled which don't use external libraries and enable GPU package
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mkdir build
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cd build
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cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake
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cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GPU=on ../cmake
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```
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# Reference
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@ -1429,6 +1431,17 @@ TODO
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</dl>
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</td>
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</tr>
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<tr>
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<td><code>INTEL_LRT_MODE</code></td>
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<td>How to support Long-range thread mode in Verlet integration</td>
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<td>
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<dl>
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<dt><code>threads</code> (default, if pthreads available)</dt>
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<dt><code>none</code> (default, if pthreads not available)</dt>
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<dt><code>c++11</code></dt>
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</dl>
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</td>
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</tr>
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</tbody>
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</table>
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@ -859,23 +859,34 @@ file.
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USER-INTEL package :h4,link(user-intel)
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To build with this package, you must choose which hardware you want to
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build for, either Intel CPUs or Intel KNLs. You should also typically
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"install the USER-OMP package"_#user-omp, as it can be used in tandem
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with the USER-INTEL package to good effect, as explained on the "Speed
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intel"_Speed_intel.html doc page.
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build for, either x86 CPUs or Intel KNLs in offload mode. You should
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also typically "install the USER-OMP package"_#user-omp, as it can be
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used in tandem with the USER-INTEL package to good effect, as explained
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on the "Speed intel"_Speed_intel.html doc page.
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[CMake build]:
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-D INTEL_ARCH=value # value = cpu (default) or knl
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-D BUILD_OMP=yes # also required to build with the USER-INTEl package :pre
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-D INTEL_LRT_MODE=value # value = threads, none, or c++11 :pre
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Requires an Intel compiler as well as the Intel TBB and MKL libraries.
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In Long-range thread mode (LRT) a modified verlet style is used, that
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operates the Kspace calculation in a separate thread concurrently to
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other calculations. This has to be enabled in the "package intel"_package.html
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command at runtime. With the setting "threads" it used the pthreads
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library, while c++11 will use the built-in thread support of C++11
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compilers. The option "none" skips compilation of this feature. The
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default is to use "threads" if pthreads is available and otherwise "none".
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Best performance is achieved with Intel hardware, Intel compilers, as well as
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the Intel TBB and MKL libraries. However, the code also compiles, links, and
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runs with other compilers and without TBB and MKL.
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[Traditional make]:
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Choose which hardware to compile for in Makefile.machine via the
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following settings. See src/MAKE/OPTIONS/Makefile.intel_cpu* and
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Makefile.knl files for examples.
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Makefile.knl files for examples. and src/USER-INTEL/README for
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additional information.
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For CPUs:
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@ -24,7 +24,7 @@ LAMMPS to run on the CPU cores and co-processor cores simultaneously.
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Angle Styles: charmm, harmonic :ulb,l
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Bond Styles: fene, fourier, harmonic :l
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Dihedral Styles: charmm, harmonic, opls :l
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Dihedral Styles: charmm, fourier, harmonic, opls :l
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Fixes: nve, npt, nvt, nvt/sllod, nve/asphere :l
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Improper Styles: cvff, harmonic :l
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Pair Styles: airebo, airebo/morse, buck/coul/cut, buck/coul/long,
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