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Add missing optimization to CPU version

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Stan Gerald Moore
2022-03-03 09:02:47 -07:00
parent 9083ff867e
commit 0fbacd4c5d
1 changed files with 4 additions and 3 deletions
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7
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -21,6 +21,7 @@
number of exponentials evaluated, etc.
- Added blocking to the Torsion and (optionally) BuildLists kernels, to
reduce thread divergence on GPUs
- Added preview to BuildLists kernels along with full version
------------------------------------------------------------------------- */
#include "pair_reaxff_kokkos.h"
@ -1708,17 +1709,17 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlocking<
const F_FLOAT r_pi2 = paramstwbp(itype,jtype).r_pi2;
if (paramssing(itype).r_s > 0.0 && paramssing(jtype).r_s > 0.0) {
C12 = p_bo1*pow(rij/r_s,p_bo2);
C12 = p_bo1 * ((p_bo2 != 0) ? (pow(rij/r_s,p_bo2)) : 1.0);
BO_s = (1.0+bo_cut)*exp(C12);
} else BO_s = C12 = 0.0;
if (paramssing(itype).r_pi > 0.0 && paramssing(jtype).r_pi > 0.0) {
C34 = p_bo3*pow(rij/r_pi,p_bo4);
C34 = p_bo3 * ((p_bo4 != 0) ? (pow(rij/r_pi,p_bo4)) : 1.0);
BO_pi = exp(C34);
} else BO_pi = C34 = 0.0;
if (paramssing(itype).r_pi2 > 0.0 && paramssing(jtype).r_pi2 > 0.0) {
C56 = p_bo5*pow(rij/r_pi2,p_bo6);
C56 = p_bo5 * ((p_bo6 != 0) ? (pow(rij/r_pi2,p_bo6)) : 1.0);
BO_pi2 = exp(C56);
} else BO_pi2 = C56 = 0.0;