Loading cmake/Modules/Packages/KIM.cmake +5 −2 Original line number Diff line number Diff line Loading @@ -9,6 +9,9 @@ if(PKG_KIM) if(KIM-API_FOUND) set(DOWNLOAD_KIM_DEFAULT OFF) else() if (NOT DOWNLOAD_KIM) message(WARNING "KIM-API package not found. We will download and build our own") endif() set(DOWNLOAD_KIM_DEFAULT ON) endif() option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT}) Loading @@ -21,8 +24,8 @@ if(PKG_KIM) enable_language(Fortran) include(ExternalProject) ExternalProject_Add(kim_build URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz URL_MD5 537d9c0abd30f85b875ebb584f9143fa URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz URL_MD5 6ac52e14ef52967fc7858220b208cba5 BINARY_DIR build CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} Loading doc/src/Build_extras.txt +7 −12 Original line number Diff line number Diff line Loading @@ -172,22 +172,17 @@ KIM package :h4,link(kim) To build with this package, the KIM library with API v2 must be downloaded and built on your system. It must include the KIM models that you want to use with LAMMPS. If you want to use the "kim_query"_kim_query.html use with LAMMPS. If you want to use the "kim_query"_kim_commands.html command, you also need to have libcurl installed with the matching development headers and the curl-config tool. Note that in LAMMPS lingo, a KIM model driver is a pair style (e.g. EAM or Tersoff). A KIM model is a pair style for a particular element or alloy and set of parameters, e.g. EAM for Cu with a specific EAM potential file. Also note that downloading and installing the KIM API library with all its models, may take a long time (10s of minutes to hours) to build. Of course you only need to do that once. See "Obtaining KIM Models"_http://openkim.org/doc/usage/obtaining-models to learn how to install a pre-build binary of the OpenKIM Repository of Models. See the list of all KIM models here: https://openkim.org/browse/models See the list of KIM model drivers here: https://openkim.org/browse/model-drivers/alphabetical See the list of all KIM models here: https://openkim.org/browse/models/by-model-drivers (Also note that when downloading and installing from source the KIM API library with all its models, may take a long time (tens of minutes to hours) to build. Of course you only need to do that once.) [CMake build]: Loading doc/src/Commands_all.txt +3 −1 Original line number Diff line number Diff line Loading @@ -68,7 +68,9 @@ An alphabetic list of all general LAMMPS commands. "improper_style"_improper_style.html, "include"_include.html, "jump"_jump.html, "kim_query"_kim_query.html, "kim_init"_kim_commands.html, "kim_interactions"_kim_commands.html, "kim_query"_kim_commands.html, "kspace_modify"_kspace_modify.html, "kspace_style"_kspace_style.html, "label"_label.html, Loading doc/src/Errors_messages.txt +33 −0 Original line number Diff line number Diff line Loading @@ -5785,6 +5785,16 @@ definitions. :dd The data file header lists improper but no improper types. :dd {Incompatible KIM Simulator Model} :dt The requested KIM Simulator Model was defined for a different MD code and thus is not compatible with LAMMPS. :dd {Incompatible units for KIM Simulator Model} :dt The selected unit style is not compatible with the requested KIM Simulator Model. :dd {Incomplete use of variables in create_atoms command} :dt The var and set options must be used together. :dd Loading Loading @@ -7055,6 +7065,12 @@ The atom style defined does not have this attribute. :dd The atom style defined does not have these attributes. :dd {KIM Simulator Model has no Model definition} :dt There is no model definition (key: model-defn) in the KIM Simulator Model. Please contact the OpenKIM database maintainers to verify and potentially correct this. :dd {KOKKOS package does not yet support comm_style tiled} :dt Self-explanatory. :dd Loading Loading @@ -7559,6 +7575,18 @@ Self-explanatory. :dd Self-explanatory. :dd {Must use 'kim_style init' command before simulation box is defined} :dt Self-explanatory. :dd {Must use 'kim_style define' command after simulation box is defined} :dt Self-explanatory. :dd {Must use 'kim_style init' command before 'kim_style define'} :dt Self-explanatory. :dd {Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM} :dt The kspace scalar pressure option cannot (yet) be used with rRESPA. :dd Loading Loading @@ -9502,6 +9530,11 @@ See the "read_data extra/special/per/atom" command for info on how to leave space in the special bonds list to allow for additional bonds to be formed. :dd {Species XXX is not supported by this KIM Simulator Model} :dt The kim_style define command was referencing a species that is not present in the requested KIM Simulator Model. :dd {Specified processors != physical processors} :dt The 3d grid of processors defined by the processors command does not Loading doc/src/Examples.txt +3 −1 Original line number Diff line number Diff line Loading @@ -73,7 +73,7 @@ granregion: use of fix wall/region/gran as boundary on granular particles hugoniostat: Hugoniostat shock dynamics hyper: global and local hyperdynamics of diffusion on Pt surface indent: spherical indenter into a 2d solid kim: use of potentials in Knowledge Base for Interatomic Models (KIM) kim: use of potentials from the "OpenKIM Repository"_openkim latte: examples for using fix latte for DFTB via the LATTE library meam: MEAM test for SiC and shear (same as shear examples) melt: rapid melt of 3d LJ system Loading Loading @@ -153,3 +153,5 @@ illustrate how to use the command(s) provided in that package. Many of the sub-directories have their own README files which give further instructions. See the "Packages_details"_Packages_details.html doc page for more info on specific USER packages. :link(openkim,https://openkim.org) Loading
cmake/Modules/Packages/KIM.cmake +5 −2 Original line number Diff line number Diff line Loading @@ -9,6 +9,9 @@ if(PKG_KIM) if(KIM-API_FOUND) set(DOWNLOAD_KIM_DEFAULT OFF) else() if (NOT DOWNLOAD_KIM) message(WARNING "KIM-API package not found. We will download and build our own") endif() set(DOWNLOAD_KIM_DEFAULT ON) endif() option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT}) Loading @@ -21,8 +24,8 @@ if(PKG_KIM) enable_language(Fortran) include(ExternalProject) ExternalProject_Add(kim_build URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz URL_MD5 537d9c0abd30f85b875ebb584f9143fa URL https://s3.openkim.org/kim-api/kim-api-2.1.2.txz URL_MD5 6ac52e14ef52967fc7858220b208cba5 BINARY_DIR build CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} Loading
doc/src/Build_extras.txt +7 −12 Original line number Diff line number Diff line Loading @@ -172,22 +172,17 @@ KIM package :h4,link(kim) To build with this package, the KIM library with API v2 must be downloaded and built on your system. It must include the KIM models that you want to use with LAMMPS. If you want to use the "kim_query"_kim_query.html use with LAMMPS. If you want to use the "kim_query"_kim_commands.html command, you also need to have libcurl installed with the matching development headers and the curl-config tool. Note that in LAMMPS lingo, a KIM model driver is a pair style (e.g. EAM or Tersoff). A KIM model is a pair style for a particular element or alloy and set of parameters, e.g. EAM for Cu with a specific EAM potential file. Also note that downloading and installing the KIM API library with all its models, may take a long time (10s of minutes to hours) to build. Of course you only need to do that once. See "Obtaining KIM Models"_http://openkim.org/doc/usage/obtaining-models to learn how to install a pre-build binary of the OpenKIM Repository of Models. See the list of all KIM models here: https://openkim.org/browse/models See the list of KIM model drivers here: https://openkim.org/browse/model-drivers/alphabetical See the list of all KIM models here: https://openkim.org/browse/models/by-model-drivers (Also note that when downloading and installing from source the KIM API library with all its models, may take a long time (tens of minutes to hours) to build. Of course you only need to do that once.) [CMake build]: Loading
doc/src/Commands_all.txt +3 −1 Original line number Diff line number Diff line Loading @@ -68,7 +68,9 @@ An alphabetic list of all general LAMMPS commands. "improper_style"_improper_style.html, "include"_include.html, "jump"_jump.html, "kim_query"_kim_query.html, "kim_init"_kim_commands.html, "kim_interactions"_kim_commands.html, "kim_query"_kim_commands.html, "kspace_modify"_kspace_modify.html, "kspace_style"_kspace_style.html, "label"_label.html, Loading
doc/src/Errors_messages.txt +33 −0 Original line number Diff line number Diff line Loading @@ -5785,6 +5785,16 @@ definitions. :dd The data file header lists improper but no improper types. :dd {Incompatible KIM Simulator Model} :dt The requested KIM Simulator Model was defined for a different MD code and thus is not compatible with LAMMPS. :dd {Incompatible units for KIM Simulator Model} :dt The selected unit style is not compatible with the requested KIM Simulator Model. :dd {Incomplete use of variables in create_atoms command} :dt The var and set options must be used together. :dd Loading Loading @@ -7055,6 +7065,12 @@ The atom style defined does not have this attribute. :dd The atom style defined does not have these attributes. :dd {KIM Simulator Model has no Model definition} :dt There is no model definition (key: model-defn) in the KIM Simulator Model. Please contact the OpenKIM database maintainers to verify and potentially correct this. :dd {KOKKOS package does not yet support comm_style tiled} :dt Self-explanatory. :dd Loading Loading @@ -7559,6 +7575,18 @@ Self-explanatory. :dd Self-explanatory. :dd {Must use 'kim_style init' command before simulation box is defined} :dt Self-explanatory. :dd {Must use 'kim_style define' command after simulation box is defined} :dt Self-explanatory. :dd {Must use 'kim_style init' command before 'kim_style define'} :dt Self-explanatory. :dd {Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM} :dt The kspace scalar pressure option cannot (yet) be used with rRESPA. :dd Loading Loading @@ -9502,6 +9530,11 @@ See the "read_data extra/special/per/atom" command for info on how to leave space in the special bonds list to allow for additional bonds to be formed. :dd {Species XXX is not supported by this KIM Simulator Model} :dt The kim_style define command was referencing a species that is not present in the requested KIM Simulator Model. :dd {Specified processors != physical processors} :dt The 3d grid of processors defined by the processors command does not Loading
doc/src/Examples.txt +3 −1 Original line number Diff line number Diff line Loading @@ -73,7 +73,7 @@ granregion: use of fix wall/region/gran as boundary on granular particles hugoniostat: Hugoniostat shock dynamics hyper: global and local hyperdynamics of diffusion on Pt surface indent: spherical indenter into a 2d solid kim: use of potentials in Knowledge Base for Interatomic Models (KIM) kim: use of potentials from the "OpenKIM Repository"_openkim latte: examples for using fix latte for DFTB via the LATTE library meam: MEAM test for SiC and shear (same as shear examples) melt: rapid melt of 3d LJ system Loading Loading @@ -153,3 +153,5 @@ illustrate how to use the command(s) provided in that package. Many of the sub-directories have their own README files which give further instructions. See the "Packages_details"_Packages_details.html doc page for more info on specific USER packages. :link(openkim,https://openkim.org)
