Add skin to pair_kim neigh-list cutoffs & update docs

This commit is contained in:
Ryan S. Elliott
2018-07-01 16:23:17 -05:00
parent 68ec8822ee
commit 5bdc295331
4 changed files with 22 additions and 6 deletions

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@ -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

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@ -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

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@ -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

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@ -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;