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Added work on amoeba/gpu, some minor changes to PairAmoeba to allow function overriding in PairAmoebaGPU, added the package AMOEBA to cmake/CMakeLists.txt

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Trung Nguyen
2021-08-25 22:57:37 -05:00
parent 9c095e8d76
commit 3825fee8e9
19 changed files with 2228 additions and 6 deletions
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lib/gpu/lal_base_atomic.cpp
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@ -72,7 +72,9 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall,
_threads_per_atom=device->threads_per_atom();
int success=device->init(*ans,false,false,nlocal,nall,maxspecial);
bool charge = false;
bool rot = false;
int success=device->init(*ans,charge,rot,nlocal,nall,maxspecial);
if (success!=0)
return success;