diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index c15af87dc6..8a5eeaa485 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -234,7 +234,7 @@ LAMMPS code. This also applies to the ``-DLAMMPS_BIGBIG``\ , Makefile you use. You can also build the library in one step from the ``lammps/src`` dir, -using a command like these, which simply invoke the ``lib/gpu/Install.py`` +using a command like these, which simply invokes the ``lib/gpu/Install.py`` script with the specified args: .. code-block:: bash @@ -350,7 +350,7 @@ minutes to hours) to build. Of course you only need to do that once.) You can download and build the KIM library manually if you prefer; follow the instructions in ``lib/kim/README``. You can also do this in one step from the lammps/src directory, using a command like - these, which simply invoke the ``lib/kim/Install.py`` script with + these, which simply invokes the ``lib/kim/Install.py`` script with the specified args. .. code-block:: bash @@ -954,7 +954,7 @@ more details. You can download and build the MS-CG library manually if you prefer; follow the instructions in ``lib/mscg/README``\ . You can also do it in one step from the ``lammps/src`` dir, using a - command like these, which simply invoke the + command like these, which simply invokes the ``lib/mscg/Install.py`` script with the specified args: .. code-block:: bash @@ -1011,7 +1011,7 @@ POEMS package ``lib/poems``\ . You can do this manually if you prefer; follow the instructions in ``lib/poems/README``\ . You can also do it in one step from the ``lammps/src`` dir, using a command like these, - which simply invoke the ``lib/poems/Install.py`` script with the + which simply invokes the ``lib/poems/Install.py`` script with the specified args: .. code-block:: bash @@ -1100,7 +1100,7 @@ binary package provided by your operating system. You can download and build the Voro++ library manually if you prefer; follow the instructions in ``lib/voronoi/README``. You can also do it in one step from the ``lammps/src`` dir, using a - command like these, which simply invoke the + command like these, which simply invokes the ``lib/voronoi/Install.py`` script with the specified args: .. code-block:: bash @@ -1179,7 +1179,7 @@ The ATC package requires the MANYBODY package also be installed. ``lib/atc``. You can do this manually if you prefer; follow the instructions in ``lib/atc/README``. You can also do it in one step from the ``lammps/src`` dir, using a command like these, - which simply invoke the ``lib/atc/Install.py`` script with the + which simply invokes the ``lib/atc/Install.py`` script with the specified args: .. code-block:: bash @@ -1230,7 +1230,7 @@ AWPMD package ``lib/awpmd``. You can do this manually if you prefer; follow the instructions in ``lib/awpmd/README``. You can also do it in one step from the ``lammps/src`` dir, using a command like these, - which simply invoke the ``lib/awpmd/Install.py`` script with the + which simply invokes the ``lib/awpmd/Install.py`` script with the specified args: .. code-block:: bash @@ -1293,7 +1293,7 @@ be built for the most part with all major versions of the C++ language. In general, it is safer to use build setting consistent with the rest of LAMMPS. This is best carried out from the LAMMPS src - directory using a command like these, which simply invoke the + directory using a command like these, which simply invokes the ``lib/colvars/Install.py`` script with the specified args: .. code-block:: bash @@ -1334,20 +1334,30 @@ This package depends on the KSPACE package. .. tab:: CMake build - No additional settings are needed besides ``-D PKG_KSPACE=yes`` and ``-D - PKG_ELECTRODE=yes``. + No additional settings are needed besides ``-D PKG_KSPACE=yes`` and + ``-D PKG_ELECTRODE=yes``. .. tab:: Traditional make - The package is activated with ``make yes-KSPACE`` and ``make - yes-ELECTRODE`` + Before building LAMMPS, you must configure the ELECTRODE support + libraries and settings in ``lib/electrode``. You can do this + manually, if you prefer, or do it in one step from the + ``lammps/src`` dir, using a command like these, which simply + invokes the ``lib/electrode/Install.py`` script with the specified + args: + + .. code-block:: bash + + $ make lib-electrode # print help message + $ make lib-electrode args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + $ make lib-electrode args="-m mpi" # build with default MPI compiler (settings as with "make mpi") - Note that the ``Makefile.lammps`` file has settings for the BLAS and - LAPACK linear algebra libraries. As explained in ``lib/awpmd/README`` - these can either exist on your system, or you can use the files provided - in ``lib/linalg``. In the latter case you also need to build the library - in ``lib/linalg`` with a command like these: + Note that the ``Makefile.lammps`` file has settings for the BLAS + and LAPACK linear algebra libraries. These can either exist on + your system, or you can use the files provided in ``lib/linalg``. + In the latter case you also need to build the library in + ``lib/linalg`` with a command like these: .. code-block:: bash @@ -1356,6 +1366,9 @@ This package depends on the KSPACE package. $ make lib-linalg args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") $ make lib-linalg args="-m gfortran" # build with GNU Fortran compiler + The package itself is activated with ``make yes-KSPACE`` and + ``make yes-ELECTRODE`` + ---------- .. _ml-pace: @@ -1555,7 +1568,7 @@ the HDF5 library. ``lib/h5md``. You can do this manually if you prefer; follow the instructions in ``lib/h5md/README``. You can also do it in one step from the ``lammps/src`` dir, using a command like these, - which simply invoke the ``lib/h5md/Install.py`` script with the + which simply invokes the ``lib/h5md/Install.py`` script with the specified args: .. code-block:: bash @@ -1611,7 +1624,7 @@ details please see ``lib/hdnnp/README`` and the `n2p2 build documentation You can download and build the *n2p2* library manually if you prefer; follow the instructions in ``lib/hdnnp/README``\ . You can also do it in one step from the ``lammps/src`` dir, using a command like these, which - simply invoke the ``lib/hdnnp/Install.py`` script with the specified args: + simply invokes the ``lib/hdnnp/Install.py`` script with the specified args: .. code-block:: bash @@ -1748,7 +1761,7 @@ they will be downloaded the first time this package is installed. Before building LAMMPS, you must build the *mesont* library in ``lib/mesont``\ . You can also do it in one step from the ``lammps/src`` dir, using a command like these, which simply - invoke the ``lib/mesont/Install.py`` script with the specified + invokes the ``lib/mesont/Install.py`` script with the specified args: .. code-block:: bash @@ -1917,7 +1930,7 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to ``lib/qmmm``. You can do this manually if you prefer; follow the first two steps explained in ``lib/qmmm/README``. You can also do it in one step from the ``lammps/src`` dir, using a command like - these, which simply invoke the ``lib/qmmm/Install.py`` script with + these, which simply invokes the ``lib/qmmm/Install.py`` script with the specified args: .. code-block:: bash @@ -2025,7 +2038,7 @@ To build with this package, you must download and build the You can download and build the ScaFaCoS library manually if you prefer; follow the instructions in ``lib/scafacos/README``. You can also do it in one step from the ``lammps/src`` dir, using a - command like these, which simply invoke the + command like these, which simply invokes the ``lib/scafacos/Install.py`` script with the specified args: .. code-block:: bash @@ -2069,7 +2082,7 @@ Eigen3 is a template library, so you do not need to build it. You can download the Eigen3 library manually if you prefer; follow the instructions in ``lib/smd/README``. You can also do it in one step from the ``lammps/src`` dir, using a command like these, - which simply invoke the ``lib/smd/Install.py`` script with the + which simply invokes the ``lib/smd/Install.py`` script with the specified args: .. code-block:: bash diff --git a/lib/electrode/Makefile.serial b/lib/electrode/Makefile.serial index 8bdd02bae3..0bcc22a58a 100644 --- a/lib/electrode/Makefile.serial +++ b/lib/electrode/Makefile.serial @@ -11,7 +11,7 @@ OBJ = $(SRC:.cpp=.o) # ------ SETTINGS ------ -# include any MPI settings needed for the ATC library to build with +# include any MPI settings needed for the electrode library to build with # the same MPI library that LAMMPS is built with CC = g++