diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt index 3d105e2226..4599779ca8 100644 --- a/doc/src/pair_kim.txt +++ b/doc/src/pair_kim.txt @@ -47,8 +47,11 @@ section of Section packages"_Section_packages.html#KIM has instructions on how to do this with a simple make command, when building LAMMPS. -See the examples/kim dir for an input script that uses a KIM model -(potential) for Lennard-Jones. +See the examples/kim dir for an input script that uses a KIM model (potential) +for Lennard-Jones. Note, for this example input script, the example models +shipped with with kim-api package must be installed. See the "Making +LAMMPS"_Section_start.html#start_3 section and the ./lib/kim/README for details +on how to build LAMMSPS with the kim-api and how to install the example models. :line diff --git a/examples/kim/in.kim.lj b/examples/kim/in.kim.lj index a8e2b9616b..4ce7af97c4 100644 --- a/examples/kim/in.kim.lj +++ b/examples/kim/in.kim.lj @@ -1,4 +1,10 @@ # 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# variable x index 1 variable y index 1 diff --git a/lib/kim/README b/lib/kim/README index 80d77d3332..6bcad18ce0 100644 --- a/lib/kim/README +++ b/lib/kim/README @@ -36,14 +36,20 @@ $ ./configure --prefix=${PWD}/../installed-kim-api-vX.Y.Z $ make $ make install -$ cd .. -4. Remove source and build files +4. To install the example models shipped with the kim-api + +$ cd examples +$ make model-drivers-all-system +$ make models-all-system +$ cd ../.. + +5. Remove source and build files $ rm -rf kim-api-vX.Y.Z $ rm -rf kim-api-vX.Y.Z.txz -5. To add items do the following (replace the kim item name with your +6. To add items do the following (replace the kim item name with your desired value) $ source ${PWD}/kim-api-vX.Y.Z/bin/kim-api-vX-activate diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 5f123de45d..79ced5b9e9 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -429,7 +429,8 @@ void PairKIM::init_style() neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->ghost = 1; neighbor->requests[irequest]->cut = 1; - neighbor->requests[irequest]->cutoff = kim_cutoff_values[i]; + neighbor->requests[irequest]->cutoff + = kim_cutoff_values[i] + neighbor->skin; } return;