ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
This commit is contained in:
Trung Nguyen
2021-08-25 22:57:37 -05:00
parent 9c095e8d76
commit 3825fee8e9
19 changed files with 2228 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
lib/gpu/lal_base_three.cpp
View File

@ -94,7 +94,9 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
else
_threads_per_atom=device->threads_per_three();
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;