diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index 771c505368..9d3edbf64a 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -1593,173 +1593,12 @@ void PairReaxFFKokkos::operator()(TagPairReaxZeroVAtom, const int &i /* ---------------------------------------------------------------------- */ -template -KOKKOS_INLINE_FUNCTION -void PairReaxFFKokkos::operator()(TagPairReaxBuildListsFull, const int &ii) const { - - if (d_resize_bo() || d_resize_hb()) - return; - - const int i = d_ilist[ii]; - const X_FLOAT xtmp = x(i,0); - const X_FLOAT ytmp = x(i,1); - const X_FLOAT ztmp = x(i,2); - const int itype = type(i); - const int jnum = d_numneigh[i]; - - F_FLOAT C12, C34, C56, BO_s, BO_pi, BO_pi2, BO, delij[3], dBOp_i[3], dln_BOp_pi_i[3], dln_BOp_pi2_i[3]; - F_FLOAT total_bo = 0.0; - - int j_index = i*maxbo; - d_bo_first[i] = j_index; - const int bo_first_i = j_index; - - int ihb = -1; - int jhb = -1; - int hb_index = i*maxhb; - - int hb_first_i; - if (cut_hbsq > 0.0) { - ihb = paramssing(itype).p_hbond; - if (ihb == 1) { - d_hb_first[i] = hb_index; - hb_first_i = hb_index; - } - } - - for (int jj = 0; jj < jnum; jj++) { - int j = d_neighbors(i,jj); - j &= NEIGHMASK; - delij[0] = x(j,0) - xtmp; - delij[1] = x(j,1) - ytmp; - delij[2] = x(j,2) - ztmp; - const F_FLOAT rsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2]; - - double cutoffsq; - if (i < nlocal) cutoffsq = MAX(cut_bosq,cut_hbsq); - else cutoffsq = cut_bosq; - if (rsq > cutoffsq) continue; - - const int jtype = type(j); - - // hbond list - if (i < nlocal && cut_hbsq > 0.0 && (ihb == 1 || ihb == 2) && rsq <= cut_hbsq) { - jhb = paramssing(jtype).p_hbond; - if (ihb == 1 && jhb == 2) { - const int jj_index = hb_index - hb_first_i; - if (jj_index >= maxhb) { - d_resize_hb() = 1; - return; - } - d_hb_list[hb_index] = j; - hb_index++; - } - } - - if (rsq > cut_bosq) continue; - - // bond_list - const F_FLOAT rij = sqrt(rsq); - const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1; - const F_FLOAT p_bo2 = paramstwbp(itype,jtype).p_bo2; - const F_FLOAT p_bo3 = paramstwbp(itype,jtype).p_bo3; - const F_FLOAT p_bo4 = paramstwbp(itype,jtype).p_bo4; - const F_FLOAT p_bo5 = paramstwbp(itype,jtype).p_bo5; - const F_FLOAT p_bo6 = paramstwbp(itype,jtype).p_bo6; - const F_FLOAT r_s = paramstwbp(itype,jtype).r_s; - const F_FLOAT r_pi = paramstwbp(itype,jtype).r_pi; - 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); - 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); - 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); - BO_pi2 = exp(C56); - } - else BO_pi2 = C56 = 0.0; - - BO = BO_s + BO_pi + BO_pi2; - if (BO < bo_cut) continue; - - const int jj_index = j_index - bo_first_i; - - if (jj_index >= maxbo) { - d_resize_bo() = 1; - return; - } - - d_bo_list[j_index] = j; - - // from BondOrder1 - - d_BO(i,jj_index) = BO; - d_BO_s(i,jj_index) = BO_s; - d_BO_pi(i,jj_index) = BO_pi; - d_BO_pi2(i,jj_index) = BO_pi2; - - F_FLOAT Cln_BOp_s = p_bo2 * C12 / rij / rij; - F_FLOAT Cln_BOp_pi = p_bo4 * C34 / rij / rij; - F_FLOAT Cln_BOp_pi2 = p_bo6 * C56 / rij / rij; - - if (nlocal == 0) - Cln_BOp_s = Cln_BOp_pi = Cln_BOp_pi2 = 0.0; - - for (int d = 0; d < 3; d++) dln_BOp_pi_i[d] = -(BO_pi*Cln_BOp_pi)*delij[d]; - for (int d = 0; d < 3; d++) dln_BOp_pi2_i[d] = -(BO_pi2*Cln_BOp_pi2)*delij[d]; - for (int d = 0; d < 3; d++) dBOp_i[d] = -(BO_s*Cln_BOp_s+BO_pi*Cln_BOp_pi+BO_pi2*Cln_BOp_pi2)*delij[d]; - for (int d = 0; d < 3; d++) d_dDeltap_self(i,d) += dBOp_i[d]; - - d_dln_BOp_pix(i,jj_index) = dln_BOp_pi_i[0]; - d_dln_BOp_piy(i,jj_index) = dln_BOp_pi_i[1]; - d_dln_BOp_piz(i,jj_index) = dln_BOp_pi_i[2]; - - d_dln_BOp_pi2x(i,jj_index) = dln_BOp_pi2_i[0]; - d_dln_BOp_pi2y(i,jj_index) = dln_BOp_pi2_i[1]; - d_dln_BOp_pi2z(i,jj_index) = dln_BOp_pi2_i[2]; - - d_dBOpx(i,jj_index) = dBOp_i[0]; - d_dBOpy(i,jj_index) = dBOp_i[1]; - d_dBOpz(i,jj_index) = dBOp_i[2]; - - d_BO(i,jj_index) -= bo_cut; - d_BO_s(i,jj_index) -= bo_cut; - total_bo += d_BO(i,jj_index); - - j_index++; - } - - d_bo_num[i] = j_index - d_bo_first[i]; - if (cut_hbsq > 0.0 && ihb == 1) d_hb_num[i] = hb_index - d_hb_first[i]; - - d_total_bo[i] += total_bo; - - const F_FLOAT val_i = paramssing(itype).valency; - d_Deltap[i] = d_total_bo[i] - val_i; - d_Deltap_boc[i] = d_total_bo[i] - paramssing(itype).valency_val; -} - -/* ---------------------------------------------------------------------- */ - template template KOKKOS_INLINE_FUNCTION void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlocking, const int &ii) const { - constexpr int blocksize = PairReaxFFKokkos::build_lists_half_blocksize; - if (d_resize_bo() || d_resize_hb()) - return; - const auto v_dDeltap_self = ScatterViewHelper,decltype(dup_dDeltap_self),decltype(ndup_dDeltap_self)>::get(dup_dDeltap_self,ndup_dDeltap_self); const auto a_dDeltap_self = v_dDeltap_self.template access>(); @@ -1852,29 +1691,23 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlocking< const int jj_index = j_index - hb_first_i; - if (jj_index >= maxhb) { - d_resize_hb() = 1; - return; - } - - d_hb_list[j_index] = j; - } - else if (j < nlocal && ihb == 2 && jhb == 1) { + if (jj_index >= maxhb) + d_resize_hb() = MAX(d_resize_hb(),jj_index+1); + else + d_hb_list[j_index] = j; + } else if (j < nlocal && ihb == 2 && jhb == 1) { if (NEIGHFLAG == HALF) { i_index = d_hb_first[j] + d_hb_num[j]; d_hb_num[j]++; - } else { + } else i_index = d_hb_first[j] + Kokkos::atomic_fetch_add(&d_hb_num[j],1); - } const int ii_index = i_index - d_hb_first[j]; - if (ii_index >= maxhb) { - d_resize_hb() = 1; - return; - } - - d_hb_list[i_index] = i; + if (ii_index >= maxhb) + d_resize_hb() = MAX(d_resize_hb(),ii_index+1); + else + d_hb_list[i_index] = i; } } @@ -1929,73 +1762,72 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlocking< const int ii_index = i_index - d_bo_first[j]; if (jj_index >= maxbo || ii_index >= maxbo) { - d_resize_bo() = 1; - return; + const int max_val = MAX(ii_index+1,jj_index+1); + d_resize_bo() = MAX(d_resize_bo(),max_val); + } else { + d_bo_list[j_index] = j; + d_bo_list[i_index] = i; + + // from BondOrder1 + + d_BO(i,jj_index) = BO; + d_BO_s(i,jj_index) = BO_s; + d_BO_pi(i,jj_index) = BO_pi; + d_BO_pi2(i,jj_index) = BO_pi2; + + d_BO(j,ii_index) = BO; + d_BO_s(j,ii_index) = BO_s; + d_BO_pi(j,ii_index) = BO_pi; + d_BO_pi2(j,ii_index) = BO_pi2; + + F_FLOAT Cln_BOp_s = p_bo2 * C12 / rij / rij; + F_FLOAT Cln_BOp_pi = p_bo4 * C34 / rij / rij; + F_FLOAT Cln_BOp_pi2 = p_bo6 * C56 / rij / rij; + + if (nlocal == 0) + Cln_BOp_s = Cln_BOp_pi = Cln_BOp_pi2 = 0.0; + + for (int d = 0; d < 3; d++) dln_BOp_pi_i[d] = -(BO_pi*Cln_BOp_pi)*delij[d]; + for (int d = 0; d < 3; d++) dln_BOp_pi2_i[d] = -(BO_pi2*Cln_BOp_pi2)*delij[d]; + for (int d = 0; d < 3; d++) dBOp_i[d] = -(BO_s*Cln_BOp_s+BO_pi*Cln_BOp_pi+BO_pi2*Cln_BOp_pi2)*delij[d]; + for (int d = 0; d < 3; d++) a_dDeltap_self(i,d) += dBOp_i[d]; + for (int d = 0; d < 3; d++) a_dDeltap_self(j,d) += -dBOp_i[d]; + + d_dln_BOp_pix(i,jj_index) = dln_BOp_pi_i[0]; + d_dln_BOp_piy(i,jj_index) = dln_BOp_pi_i[1]; + d_dln_BOp_piz(i,jj_index) = dln_BOp_pi_i[2]; + + d_dln_BOp_pix(j,ii_index) = -dln_BOp_pi_i[0]; + d_dln_BOp_piy(j,ii_index) = -dln_BOp_pi_i[1]; + d_dln_BOp_piz(j,ii_index) = -dln_BOp_pi_i[2]; + + d_dln_BOp_pi2x(i,jj_index) = dln_BOp_pi2_i[0]; + d_dln_BOp_pi2y(i,jj_index) = dln_BOp_pi2_i[1]; + d_dln_BOp_pi2z(i,jj_index) = dln_BOp_pi2_i[2]; + + d_dln_BOp_pi2x(j,ii_index) = -dln_BOp_pi2_i[0]; + d_dln_BOp_pi2y(j,ii_index) = -dln_BOp_pi2_i[1]; + d_dln_BOp_pi2z(j,ii_index) = -dln_BOp_pi2_i[2]; + + d_dBOpx(i,jj_index) = dBOp_i[0]; + d_dBOpy(i,jj_index) = dBOp_i[1]; + d_dBOpz(i,jj_index) = dBOp_i[2]; + + d_dBOpx(j,ii_index) = -dBOp_i[0]; + d_dBOpy(j,ii_index) = -dBOp_i[1]; + d_dBOpz(j,ii_index) = -dBOp_i[2]; + + d_BO(i,jj_index) -= bo_cut; + d_BO(j,ii_index) -= bo_cut; + d_BO_s(i,jj_index) -= bo_cut; + d_BO_s(j,ii_index) -= bo_cut; + total_bo += d_BO(i,jj_index); + a_total_bo[j] += d_BO(j,ii_index); } - - d_bo_list[j_index] = j; - d_bo_list[i_index] = i; - - // from BondOrder1 - - d_BO(i,jj_index) = BO; - d_BO_s(i,jj_index) = BO_s; - d_BO_pi(i,jj_index) = BO_pi; - d_BO_pi2(i,jj_index) = BO_pi2; - - d_BO(j,ii_index) = BO; - d_BO_s(j,ii_index) = BO_s; - d_BO_pi(j,ii_index) = BO_pi; - d_BO_pi2(j,ii_index) = BO_pi2; - - F_FLOAT Cln_BOp_s = p_bo2 * C12 / rij / rij; - F_FLOAT Cln_BOp_pi = p_bo4 * C34 / rij / rij; - F_FLOAT Cln_BOp_pi2 = p_bo6 * C56 / rij / rij; - - if (nlocal == 0) - Cln_BOp_s = Cln_BOp_pi = Cln_BOp_pi2 = 0.0; - - for (int d = 0; d < 3; d++) dln_BOp_pi_i[d] = -(BO_pi*Cln_BOp_pi)*delij[d]; - for (int d = 0; d < 3; d++) dln_BOp_pi2_i[d] = -(BO_pi2*Cln_BOp_pi2)*delij[d]; - for (int d = 0; d < 3; d++) dBOp_i[d] = -(BO_s*Cln_BOp_s+BO_pi*Cln_BOp_pi+BO_pi2*Cln_BOp_pi2)*delij[d]; - for (int d = 0; d < 3; d++) a_dDeltap_self(i,d) += dBOp_i[d]; - for (int d = 0; d < 3; d++) a_dDeltap_self(j,d) += -dBOp_i[d]; - - d_dln_BOp_pix(i,jj_index) = dln_BOp_pi_i[0]; - d_dln_BOp_piy(i,jj_index) = dln_BOp_pi_i[1]; - d_dln_BOp_piz(i,jj_index) = dln_BOp_pi_i[2]; - - d_dln_BOp_pix(j,ii_index) = -dln_BOp_pi_i[0]; - d_dln_BOp_piy(j,ii_index) = -dln_BOp_pi_i[1]; - d_dln_BOp_piz(j,ii_index) = -dln_BOp_pi_i[2]; - - d_dln_BOp_pi2x(i,jj_index) = dln_BOp_pi2_i[0]; - d_dln_BOp_pi2y(i,jj_index) = dln_BOp_pi2_i[1]; - d_dln_BOp_pi2z(i,jj_index) = dln_BOp_pi2_i[2]; - - d_dln_BOp_pi2x(j,ii_index) = -dln_BOp_pi2_i[0]; - d_dln_BOp_pi2y(j,ii_index) = -dln_BOp_pi2_i[1]; - d_dln_BOp_pi2z(j,ii_index) = -dln_BOp_pi2_i[2]; - - d_dBOpx(i,jj_index) = dBOp_i[0]; - d_dBOpy(i,jj_index) = dBOp_i[1]; - d_dBOpz(i,jj_index) = dBOp_i[2]; - - d_dBOpx(j,ii_index) = -dBOp_i[0]; - d_dBOpy(j,ii_index) = -dBOp_i[1]; - d_dBOpz(j,ii_index) = -dBOp_i[2]; - - d_BO(i,jj_index) -= bo_cut; - d_BO(j,ii_index) -= bo_cut; - d_BO_s(i,jj_index) -= bo_cut; - d_BO_s(j,ii_index) -= bo_cut; - total_bo += d_BO(i,jj_index); - a_total_bo[j] += d_BO(j,ii_index); } } a_total_bo[i] += total_bo; - } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_reaxff_kokkos.h b/src/KOKKOS/pair_reaxff_kokkos.h index 4adcf47185..3b73e3e9bf 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.h +++ b/src/KOKKOS/pair_reaxff_kokkos.h @@ -57,8 +57,6 @@ struct TagPairReaxComputeLJCoulombShortNeigh{}; template struct TagPairReaxComputeTabulatedLJCoulomb{}; -struct TagPairReaxBuildListsFull{}; - template struct TagPairReaxBuildListsHalfBlocking{}; @@ -167,9 +165,6 @@ class PairReaxFFKokkos : public PairReaxFF { KOKKOS_INLINE_FUNCTION void operator()(TagPairReaxComputeLJCoulombShortNeigh, const int&) const; - KOKKOS_INLINE_FUNCTION - void operator()(TagPairReaxBuildListsFull, const int&) const; - template KOKKOS_INLINE_FUNCTION void operator()(TagPairReaxBuildListsHalfBlocking, const int&) const; diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h index dc5204bdbe..ec7eb1ce92 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.h +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h @@ -151,7 +151,7 @@ class PairTersoffMODKokkos : public PairTersoffMOD { KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const; - struct params_ters{ + struct params_ters { KOKKOS_INLINE_FUNCTION params_ters() {powerm=0;lam3=0;h=0;powern=0;beta=0;lam2=0;bigb=0;bigr=0;bigd=0; lam1=0;biga=0;powern_del=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;c5=0;ca1=0;ca4=0;}; diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h index 57402fe683..2cad44e200 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h @@ -150,7 +150,7 @@ class PairTersoffZBLKokkos : public PairTersoffZBL { KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const; - struct params_ters{ + struct params_ters { KOKKOS_INLINE_FUNCTION params_ters() {powerm=0;gamma=0;lam3=0;c=0;d=0;h=0;powern=0;beta=0;lam2=0;bigb=0; bigr=0;bigd=0;lam1=0;biga=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;Z_i=0;Z_j=0;ZBLcut=0;ZBLexpscale=0;};