Loading doc/src/Build_extras.txt +2 −42 Original line number Diff line number Diff line Loading @@ -36,7 +36,6 @@ This is the list of packages that may require additional steps. "OPT"_#opt, "POEMS"_#poems, "PYTHON"_#python, "REAX"_#reax, "VORONOI"_#voronoi, "USER-ATC"_#user-atc, "USER-AWPMD"_#user-awpmd, Loading Loading @@ -536,45 +535,6 @@ build fails. :line REAX package :h4,link(reax) NOTE: the use of the REAX package and its "pair_style reax"_pair_reax.html command is discouraged, as it is no longer maintained. Please use the USER-REAXC package and its "pair_style reax/c"_pair_reaxc.html command instead, and possibly its KOKKOS enabled variant (pair_style reax/c/kk), which has a more robust memory management. See the "pair_style reax/c"_pair_reaxc.html doc page for details. [CMake build]: No additional settings are needed besides "-D PKG_REAX=yes". [Traditional make]: Before building LAMMPS, you must build the REAX library in lib/reax. You can do this manually if you prefer; follow the instructions in lib/reax/README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/reax/Install.py script with the specified args: make lib-reax # print help message make lib-reax args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") make lib-reax args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") make lib-reax args="-m ifort" # build with Intel ifort compiler :pre The build should produce two files: lib/reax/libreax.a and lib/reax/Makefile.lammps. The latter is copied from an existing Makefile.lammps.* and has settings needed to link C++ (LAMMPS) with Fortran (REAX library). Typically the two compilers used for LAMMPS and the REAX library need to be consistent (e.g. both Intel or both GNU compilers). If necessary, you can edit/create a new lib/reax/Makefile.machine file for your system, which should define an EXTRAMAKE variable to specify a corresponding Makefile.lammps.machine file. :line VORONOI package :h4,link(voronoi) To build with this package, you must download and build the "Voro++ Loading Loading @@ -621,8 +581,8 @@ The USER-ATC package requires the MANYBODY package also be installed. [CMake build]: No additional settings are needed besides "-D PKG_REAX=yes" and "-D PKG_MANYBODY=yes". No additional settings are needed besides "-D PKG_USER-ATC=yes" and "-D PKG_MANYBODY=yes". [Traditional make]: Loading doc/src/Build_package.txt +0 −1 Original line number Diff line number Diff line Loading @@ -47,7 +47,6 @@ packages: "OPT"_Build_extras.html#opt, "POEMS"_Build_extras.html#poems, "PYTHON"_Build_extras.html#python, "REAX"_Build_extras.html#reax, "VORONOI"_Build_extras.html#voronoi, "USER-ATC"_Build_extras.html#user-atc, "USER-AWPMD"_Build_extras.html#user-awpmd, Loading doc/src/Commands_fix.txt +1 −2 Original line number Diff line number Diff line Loading @@ -169,8 +169,7 @@ OPT. "qmmm"_fix_qmmm.html, "qtb"_fix_qtb.html, "rattle"_fix_shake.html, "reax/bonds"_fix_reax_bonds.html, "reax/c/bonds (k)"_fix_reax_bonds.html, "reax/c/bonds (k)"_fix_reaxc_bonds.html, "reax/c/species (k)"_fix_reaxc_species.html, "recenter"_fix_recenter.html, "restrain"_fix_restrain.html, Loading doc/src/Commands_pair.txt +1 −2 Original line number Diff line number Diff line Loading @@ -160,8 +160,7 @@ OPT. "lubricateU/poly"_pair_lubricateU.html, "mdpd"_pair_meso.html, "mdpd/rhosum"_pair_meso.html, "meam"_pair_meam.html, "meam/c"_pair_meam.html, "meam/c"_pair_meamc.html, "meam/spline (o)"_pair_meam_spline.html, "meam/sw/spline"_pair_meam_sw_spline.html, "mgpt"_pair_mgpt.html, Loading doc/src/Install_windows.txt +2 −2 Original line number Diff line number Diff line Loading @@ -23,8 +23,8 @@ install the Windows MPI package (MPICH2 from Argonne National Labs), needed to run in parallel. The LAMMPS binaries contain all optional packages included in the source distribution except: KIM, REAX, KOKKOS, USER-INTEL, and USER-QMMM. The serial version also does not include the MPIIO and source distribution except: KIM, KOKKOS, USER-INTEL, and USER-QMMM. The serial version also does not include the MPIIO and USER-LB packages. GPU support is provided for OpenCL. The installer site also has instructions on how to run LAMMPS under Loading Loading
doc/src/Build_extras.txt +2 −42 Original line number Diff line number Diff line Loading @@ -36,7 +36,6 @@ This is the list of packages that may require additional steps. "OPT"_#opt, "POEMS"_#poems, "PYTHON"_#python, "REAX"_#reax, "VORONOI"_#voronoi, "USER-ATC"_#user-atc, "USER-AWPMD"_#user-awpmd, Loading Loading @@ -536,45 +535,6 @@ build fails. :line REAX package :h4,link(reax) NOTE: the use of the REAX package and its "pair_style reax"_pair_reax.html command is discouraged, as it is no longer maintained. Please use the USER-REAXC package and its "pair_style reax/c"_pair_reaxc.html command instead, and possibly its KOKKOS enabled variant (pair_style reax/c/kk), which has a more robust memory management. See the "pair_style reax/c"_pair_reaxc.html doc page for details. [CMake build]: No additional settings are needed besides "-D PKG_REAX=yes". [Traditional make]: Before building LAMMPS, you must build the REAX library in lib/reax. You can do this manually if you prefer; follow the instructions in lib/reax/README. You can also do it in one step from the lammps/src dir, using a command like these, which simply invoke the lib/reax/Install.py script with the specified args: make lib-reax # print help message make lib-reax args="-m serial" # build with GNU Fortran compiler (settings as with "make serial") make lib-reax args="-m mpi" # build with default MPI Fortran compiler (settings as with "make mpi") make lib-reax args="-m ifort" # build with Intel ifort compiler :pre The build should produce two files: lib/reax/libreax.a and lib/reax/Makefile.lammps. The latter is copied from an existing Makefile.lammps.* and has settings needed to link C++ (LAMMPS) with Fortran (REAX library). Typically the two compilers used for LAMMPS and the REAX library need to be consistent (e.g. both Intel or both GNU compilers). If necessary, you can edit/create a new lib/reax/Makefile.machine file for your system, which should define an EXTRAMAKE variable to specify a corresponding Makefile.lammps.machine file. :line VORONOI package :h4,link(voronoi) To build with this package, you must download and build the "Voro++ Loading Loading @@ -621,8 +581,8 @@ The USER-ATC package requires the MANYBODY package also be installed. [CMake build]: No additional settings are needed besides "-D PKG_REAX=yes" and "-D PKG_MANYBODY=yes". No additional settings are needed besides "-D PKG_USER-ATC=yes" and "-D PKG_MANYBODY=yes". [Traditional make]: Loading
doc/src/Build_package.txt +0 −1 Original line number Diff line number Diff line Loading @@ -47,7 +47,6 @@ packages: "OPT"_Build_extras.html#opt, "POEMS"_Build_extras.html#poems, "PYTHON"_Build_extras.html#python, "REAX"_Build_extras.html#reax, "VORONOI"_Build_extras.html#voronoi, "USER-ATC"_Build_extras.html#user-atc, "USER-AWPMD"_Build_extras.html#user-awpmd, Loading
doc/src/Commands_fix.txt +1 −2 Original line number Diff line number Diff line Loading @@ -169,8 +169,7 @@ OPT. "qmmm"_fix_qmmm.html, "qtb"_fix_qtb.html, "rattle"_fix_shake.html, "reax/bonds"_fix_reax_bonds.html, "reax/c/bonds (k)"_fix_reax_bonds.html, "reax/c/bonds (k)"_fix_reaxc_bonds.html, "reax/c/species (k)"_fix_reaxc_species.html, "recenter"_fix_recenter.html, "restrain"_fix_restrain.html, Loading
doc/src/Commands_pair.txt +1 −2 Original line number Diff line number Diff line Loading @@ -160,8 +160,7 @@ OPT. "lubricateU/poly"_pair_lubricateU.html, "mdpd"_pair_meso.html, "mdpd/rhosum"_pair_meso.html, "meam"_pair_meam.html, "meam/c"_pair_meam.html, "meam/c"_pair_meamc.html, "meam/spline (o)"_pair_meam_spline.html, "meam/sw/spline"_pair_meam_sw_spline.html, "mgpt"_pair_mgpt.html, Loading
doc/src/Install_windows.txt +2 −2 Original line number Diff line number Diff line Loading @@ -23,8 +23,8 @@ install the Windows MPI package (MPICH2 from Argonne National Labs), needed to run in parallel. The LAMMPS binaries contain all optional packages included in the source distribution except: KIM, REAX, KOKKOS, USER-INTEL, and USER-QMMM. The serial version also does not include the MPIIO and source distribution except: KIM, KOKKOS, USER-INTEL, and USER-QMMM. The serial version also does not include the MPIIO and USER-LB packages. GPU support is provided for OpenCL. The installer site also has instructions on how to run LAMMPS under Loading
