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cleanup

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This commit is contained in:
Stan Gerald Moore
2022-03-02 10:04:35 -07:00
parent 083d166885
commit bac85c4c83
1 changed files with 10 additions and 14 deletions
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24
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -1610,7 +1610,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlockingP
else cutoffsq = cut_bosq;
while (jj_current < jnum) {
nnz=0;
nnz = 0;
while (nnz < blocksize) {
int jj = jj_current;
@ -1737,6 +1737,8 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfBlockingP
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
@ -1785,20 +1787,17 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalf<NEIGHFLA
if (paramssing(itype).r_s > 0.0 && paramssing(jtype).r_s > 0.0) {
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;
} else BO_s = C12 = 0.0;
if (paramssing(itype).r_pi > 0.0 && paramssing(jtype).r_pi > 0.0) {
C34 = p_bo3 * ((p_bo4 != 0) ? (pow(rij/r_pi,p_bo4)) : 1.0);
BO_pi = exp(C34);
}
else BO_pi = C34 = 0.0;
} else BO_pi = C34 = 0.0;
if (paramssing(itype).r_pi2 > 0.0 && paramssing(jtype).r_pi2 > 0.0) {
C56 = p_bo5 * ((p_bo6 != 0) ? (pow(rij/r_pi2,p_bo6)) : 1.0);
BO_pi2 = exp(C56);
}
else BO_pi2 = C56 = 0.0;
} else BO_pi2 = C56 = 0.0;
BO = BO_s + BO_pi + BO_pi2;
@ -1856,7 +1855,6 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfPreview<N
const int jnum = d_numneigh[i];
F_FLOAT C12, C34, C56, BO_s, BO_pi, BO_pi2, BO, delij[3];
F_FLOAT total_bo = 0.0;
int j_index,i_index;
d_bo_first[i] = i*maxbo;
@ -1881,6 +1879,7 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfPreview<N
d_bo_first[j] = j*maxbo;
d_hb_first[j] = j*maxhb;
const int jtype = type(j);
delij[0] = x(j,0) - xtmp;
delij[1] = x(j,1) - ytmp;
delij[2] = x(j,2) - ztmp;
@ -1937,20 +1936,17 @@ void PairReaxFFKokkos<DeviceType>::operator()(TagPairReaxBuildListsHalfPreview<N
if (paramssing(itype).r_s > 0.0 && paramssing(jtype).r_s > 0.0) {
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;
} else BO_s = C12 = 0.0;
if (paramssing(itype).r_pi > 0.0 && paramssing(jtype).r_pi > 0.0) {
C34 = p_bo3 * ((p_bo4 != 0) ? (pow(rij/r_pi,p_bo4)) : 1.0);
BO_pi = exp(C34);
}
else BO_pi = C34 = 0.0;
} else BO_pi = C34 = 0.0;
if (paramssing(itype).r_pi2 > 0.0 && paramssing(jtype).r_pi2 > 0.0) {
C56 = p_bo5 * ((p_bo6 != 0) ? (pow(rij/r_pi2,p_bo6)) : 1.0);
BO_pi2 = exp(C56);
}
else BO_pi2 = C56 = 0.0;
} else BO_pi2 = C56 = 0.0;
BO = BO_s + BO_pi + BO_pi2;
if (BO < bo_cut) continue;