Performance increase for charge-implicit ReaxFF/changed cutoff selection

2018-01-08 14:38:24 +01:00
parent d029cb9002
commit 2690075405
2 changed files with 79 additions and 1 deletions
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@ -387,7 +387,7 @@ void PairReaxC::init_style( )
  neighbor->requests[irequest]->newton = 2;
  neighbor->requests[irequest]->ghost = 1;

-  cutmax = MAX3(control->nonb_cut, control->hbond_cut, 2*control->bond_cut);
+  cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut);

  for( int i = 0; i < LIST_N; ++i )
    lists[i].allocated = 0;