Loading doc/src/Speed_kokkos.txt +11 −13 Original line number Diff line number Diff line Loading @@ -46,16 +46,15 @@ software version 7.5 or later must be installed on your system. See the discussion for the "GPU package"_Speed_gpu.html for details of how to check and do this. NOTE: Kokkos with CUDA currently implicitly assumes that the MPI library is CUDA-aware and has support for GPU-direct. This is not always the case, especially when using pre-compiled MPI libraries provided by a Linux distribution. This is not a problem when using only a single GPU and a single MPI rank on a desktop. When running with multiple MPI ranks, you may see segmentation faults without GPU-direct support. These can be avoided by adding the flags "-pk kokkos gpu/direct off"_Run_options.html to the LAMMPS command line or by using the command "package kokkos gpu/direct off"_package.html in the input file. NOTE: Kokkos with CUDA currently implicitly assumes that the MPI library is CUDA-aware. This is not always the case, especially when using pre-compiled MPI libraries provided by a Linux distribution. This is not a problem when using only a single GPU with a single MPI rank. When running with multiple MPI ranks, you may see segmentation faults without CUDA-aware MPI support. These can be avoided by adding the flags "-pk kokkos cuda/aware off"_Run_options.html to the LAMMPS command line or by using the command "package kokkos cuda/aware off"_package.html in the input file. [Building LAMMPS with the KOKKOS package:] Loading Loading @@ -217,9 +216,8 @@ case, also packing/unpacking communication buffers on the host may give speedup (see the KOKKOS "package"_package.html command). Using CUDA MPS is recommended in this scenario. Using a CUDA-aware MPI library with support for GPU-direct is highly recommended. GPU-direct use can be avoided by using "-pk kokkos gpu/direct no"_package.html. As above for Using a CUDA-aware MPI library is highly recommended. CUDA-aware MPI use can be avoided by using "-pk kokkos cuda/aware no"_package.html. As above for multi-core CPUs (and no GPU), if N is the number of physical cores/node, then the number of MPI tasks/node should not exceed N. Loading doc/src/angle_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -143,6 +143,16 @@ instructions on how to use the accelerated styles effectively. :line [Restart info:] This angle style writes the settings for the "angle_style table" command to "binary restart files"_restart.html, so a angle_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, angle_coeff commands do need to be specified in the restart input script. [Restrictions:] This angle style can only be used if LAMMPS was built with the Loading doc/src/bond_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -140,6 +140,16 @@ instructions on how to use the accelerated styles effectively. :line [Restart info:] This bond style writes the settings for the "bond_style table" command to "binary restart files"_restart.html, so a bond_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, bond_coeff commands do need to be specified in the restart input script. [Restrictions:] This bond style can only be used if LAMMPS was built with the MOLECULE Loading doc/src/dihedral_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -191,6 +191,16 @@ switch"_Run_options.html when you invoke LAMMPS, or you can use the See the "Speed packages"_Speed_packages.html doc page for more instructions on how to use the accelerated styles effectively. [Restart info:] This dihedral style writes the settings for the "dihedral_style table" command to "binary restart files"_restart.html, so a dihedral_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, dihedral_coeff commands do need to be specified in the restart input script. [Restrictions:] This dihedral style can only be used if LAMMPS was built with the Loading doc/src/dihedral_table_cut.txt +10 −0 Original line number Diff line number Diff line Loading @@ -189,6 +189,16 @@ Note that one file can contain many sections, each with a tabulated potential. LAMMPS reads the file section by section until it finds one that matches the specified keyword. [Restart info:] This dihedral style writes the settings for the "dihedral_style table/cut" command to "binary restart files"_restart.html, so a dihedral_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, dihedral_coeff commands do need to be specified in the restart input script. [Restrictions:] This dihedral style can only be used if LAMMPS was built with the Loading Loading
doc/src/Speed_kokkos.txt +11 −13 Original line number Diff line number Diff line Loading @@ -46,16 +46,15 @@ software version 7.5 or later must be installed on your system. See the discussion for the "GPU package"_Speed_gpu.html for details of how to check and do this. NOTE: Kokkos with CUDA currently implicitly assumes that the MPI library is CUDA-aware and has support for GPU-direct. This is not always the case, especially when using pre-compiled MPI libraries provided by a Linux distribution. This is not a problem when using only a single GPU and a single MPI rank on a desktop. When running with multiple MPI ranks, you may see segmentation faults without GPU-direct support. These can be avoided by adding the flags "-pk kokkos gpu/direct off"_Run_options.html to the LAMMPS command line or by using the command "package kokkos gpu/direct off"_package.html in the input file. NOTE: Kokkos with CUDA currently implicitly assumes that the MPI library is CUDA-aware. This is not always the case, especially when using pre-compiled MPI libraries provided by a Linux distribution. This is not a problem when using only a single GPU with a single MPI rank. When running with multiple MPI ranks, you may see segmentation faults without CUDA-aware MPI support. These can be avoided by adding the flags "-pk kokkos cuda/aware off"_Run_options.html to the LAMMPS command line or by using the command "package kokkos cuda/aware off"_package.html in the input file. [Building LAMMPS with the KOKKOS package:] Loading Loading @@ -217,9 +216,8 @@ case, also packing/unpacking communication buffers on the host may give speedup (see the KOKKOS "package"_package.html command). Using CUDA MPS is recommended in this scenario. Using a CUDA-aware MPI library with support for GPU-direct is highly recommended. GPU-direct use can be avoided by using "-pk kokkos gpu/direct no"_package.html. As above for Using a CUDA-aware MPI library is highly recommended. CUDA-aware MPI use can be avoided by using "-pk kokkos cuda/aware no"_package.html. As above for multi-core CPUs (and no GPU), if N is the number of physical cores/node, then the number of MPI tasks/node should not exceed N. Loading
doc/src/angle_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -143,6 +143,16 @@ instructions on how to use the accelerated styles effectively. :line [Restart info:] This angle style writes the settings for the "angle_style table" command to "binary restart files"_restart.html, so a angle_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, angle_coeff commands do need to be specified in the restart input script. [Restrictions:] This angle style can only be used if LAMMPS was built with the Loading
doc/src/bond_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -140,6 +140,16 @@ instructions on how to use the accelerated styles effectively. :line [Restart info:] This bond style writes the settings for the "bond_style table" command to "binary restart files"_restart.html, so a bond_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, bond_coeff commands do need to be specified in the restart input script. [Restrictions:] This bond style can only be used if LAMMPS was built with the MOLECULE Loading
doc/src/dihedral_table.txt +10 −0 Original line number Diff line number Diff line Loading @@ -191,6 +191,16 @@ switch"_Run_options.html when you invoke LAMMPS, or you can use the See the "Speed packages"_Speed_packages.html doc page for more instructions on how to use the accelerated styles effectively. [Restart info:] This dihedral style writes the settings for the "dihedral_style table" command to "binary restart files"_restart.html, so a dihedral_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, dihedral_coeff commands do need to be specified in the restart input script. [Restrictions:] This dihedral style can only be used if LAMMPS was built with the Loading
doc/src/dihedral_table_cut.txt +10 −0 Original line number Diff line number Diff line Loading @@ -189,6 +189,16 @@ Note that one file can contain many sections, each with a tabulated potential. LAMMPS reads the file section by section until it finds one that matches the specified keyword. [Restart info:] This dihedral style writes the settings for the "dihedral_style table/cut" command to "binary restart files"_restart.html, so a dihedral_style command does not need to specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, dihedral_coeff commands do need to be specified in the restart input script. [Restrictions:] This dihedral style can only be used if LAMMPS was built with the Loading
