diff --git a/doc/src/Build_cmake.txt b/doc/src/Build_cmake.txt index 69d5d31f54..265c16e3d4 100644 --- a/doc/src/Build_cmake.txt +++ b/doc/src/Build_cmake.txt @@ -28,7 +28,7 @@ Makefile(s). Example: cd lammps # change to the LAMMPS distribution directory mkdir build; cd build # create a new directory (folder) for build -cmake ../cmake \[options ...\] # configuration with (command-line) cmake +cmake \[options ...\] ../cmake # configuration with (command-line) cmake make # compilation :pre The cmake command will detect available features, enable selected @@ -41,7 +41,8 @@ If your machine has multiple CPU cores (most do these days), using a command like "make -jN" (with N being the number of available local CPU cores) can be much faster. If you plan to do development on LAMMPS or need to re-compile LAMMPS repeatedly, installation of the -ccache (= Compiler Cache) software may speed up compilation even more. +ccache (= Compiler Cache) software may speed up repeated compilation +even more. After compilation, you can optionally copy the LAMMPS executable and library into your system folders (by default under $HOME/.local) with: diff --git a/doc/src/Build_package.txt b/doc/src/Build_package.txt index 774cdda6a1..e37936e052 100644 --- a/doc/src/Build_package.txt +++ b/doc/src/Build_package.txt @@ -149,16 +149,23 @@ system. Using these files you can enable/disable portions of the available packages in LAMMPS. If you need a custom preset you can take one of them as a starting point and customize it to your needs. -cmake -C ../cmake/presets/all_on.cmake \[OPTIONS\] ../cmake | enable all packages -cmake -C ../cmake/presets/all_off.cmake \[OPTIONS\] ../cmake | disable all packages -cmake -C ../cmake/presets/minimal.cmake \[OPTIONS\] ../cmake | enable just a few core packages -cmake -C ../cmake/presets/most.cmake \[OPTIONS\] ../cmake | enable most common packages -cmake -C ../cmake/presets/nolib.cmake \[OPTIONS\] ../cmake | disable packages that do require extra libraries or tools -cmake -C ../cmake/presets/mingw.cmake \[OPTIONS\] ../cmake | enable all packages compatible with MinGW (cross-)compilation on Windows :tb(s=|,a=l)s +cmake -C ../cmake/presets/all_on.cmake \[OPTIONS\] ../cmake | + enable all packages | +cmake -C ../cmake/presets/all_off.cmake \[OPTIONS\] ../cmake | + disable all packages | +cmake -C ../cmake/presets/minimal.cmake \[OPTIONS\] ../cmake | + enable just a few core packages | +cmake -C ../cmake/presets/most.cmake \[OPTIONS\] ../cmake | + enable most common packages | +cmake -C ../cmake/presets/nolib.cmake \[OPTIONS\] ../cmake | + disable packages that do require extra libraries or tools | +cmake -C ../cmake/presets/mingw.cmake \[OPTIONS\] ../cmake | + enable all packages compatible with MinGW compilers :tb(c=2,s=|,a=l) NOTE: Running cmake this way manipulates the variable cache in your current build directory. You can combine multiple presets and options -with multiple cmake runs. +in a single cmake run, or change settings incrementally by running +cmake with new flags. [Example:] diff --git a/doc/src/Build_settings.txt b/doc/src/Build_settings.txt index f1db9f0130..287cd39ff6 100644 --- a/doc/src/Build_settings.txt +++ b/doc/src/Build_settings.txt @@ -57,10 +57,10 @@ FFT_INC = -DFFT_SINGLE # do not specify for double precision FFT_INC = -DFFT_PACK_ARRAY # or -DFFT_PACK_POINTER or -DFFT_PACK_MEMCPY :pre # default is FFT_PACK_ARRAY if not specified -FFT_INC = -I/usr/local/include +FFT_INC = -I/usr/local/include FFT_PATH = -L/usr/local/lib -FFT_LIB = -lfftw3 # FFTW3 double precision -FFT_LIB = -lfftw3 -lfftw3f # FFTW3 single precision +FFT_LIB = -lfftw3 # FFTW3 double precision +FFT_LIB = -lfftw3 -lfftw3f # FFTW3 single precision FFT_LIB = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core # MKL with Intel compiler FFT_LIB = -lmkl_gf_lp64 -lmkl_sequential -lmkl_core # MKL with GNU compier :pre @@ -179,8 +179,11 @@ e.g. from 511 to -512, which can cause diagnostics like the mean-squared displacement, as calculated by the "compute msd"_compute_msd.html command, to be faulty. -Note that the USER-ATC package is not currently compatible with the -"bigbig" setting. +Note that the USER-ATC package and the USER-INTEL package are currently +not compatible with the "bigbig" setting. Also, there are limitations +when using the library interface. Some functions with known issues +have been replaced by dummy calls printing a corresponding error rather +than crashing randomly or corrupting data. Also note that the GPU package requires its lib/gpu library to be compiled with the same size setting, or the link will fail. A CMake