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