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new SNAP potential for W

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This commit is contained in:
Steve Plimpton
2017-02-21 15:49:21 -07:00
parent cb982f2f28
commit 1cd4c48ccc
98 changed files with 13326 additions and 1081 deletions
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3
src/compute_contact_atom.cpp
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@ -72,8 +72,7 @@ void ComputeContactAtom::init()
// need an occasional neighbor list
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->gran = 1;
neighbor->requests[irequest]->size = 1;
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->compute = 1;
neighbor->requests[irequest]->occasional = 1;