forked from lijiext/lammps
Remove full neigh list option in Kokkos ReaxFF
This commit is contained in:
Stan Moore
parent
f5a8d40a51
commit
62cdc9d6f1
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@ -39,8 +39,6 @@ using namespace FixConst;
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#define SMALL 0.0001
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#define EV_TO_KCAL_PER_MOL 14.4
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#define TEAMSIZE 128
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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@ -726,7 +724,9 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
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const int inum = list->inum;
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F_FLOAT tmp, sig_old, b_norm;
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const int teamsize = TEAMSIZE;
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int teamsize;
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if (execution_space == Host) teamsize = 1;
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else teamsize = 128;
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// sparse_matvec( &H, x, q );
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FixQEqReaxKokkosSparse12Functor<DeviceType> sparse12_functor(this);
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@ -861,7 +861,9 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
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const int inum = list->inum;
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F_FLOAT tmp, sig_old, b_norm;
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const int teamsize = TEAMSIZE;
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int teamsize;
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if (execution_space == Host) teamsize = 1;
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else teamsize = 128;
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// sparse_matvec( &H, x, q );
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FixQEqReaxKokkosSparse32Functor<DeviceType> sparse32_functor(this);
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@ -153,9 +153,7 @@ void PairReaxCKokkos<DeviceType>::init_style()
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kokkos_device = std::is_same<DeviceType,LMPDeviceType>::value;
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if (neighflag == FULL) {
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neighbor->requests[irequest]->full = 1;
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->ghost = 1;
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error->all(FLERR,"Must use half neighbor list with pair style reax/c/kk");
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} else if (neighflag == HALF || neighflag == HALFTHREAD) {
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neighbor->requests[irequest]->full = 0;
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neighbor->requests[irequest]->half = 1;
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@ -665,8 +663,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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eflag = eflag_in;
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vflag = vflag_in;
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if (neighflag == FULL) no_virial_fdotr_compute = 1;
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ev_init(eflag,vflag);
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atomKK->sync(execution_space,datamask_read);
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@ -743,11 +739,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeTabulatedLJCoulomb<HALFTHREAD,1> >(0,inum),*this,ev);
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else
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeTabulatedLJCoulomb<HALFTHREAD,0> >(0,inum),*this);
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} else if (neighflag == FULL) {
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if (evflag)
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeTabulatedLJCoulomb<FULL,1> >(0,inum),*this,ev);
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else
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeTabulatedLJCoulomb<FULL,0> >(0,inum),*this);
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}
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} else {
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if (neighflag == HALF) {
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@ -760,11 +751,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeLJCoulomb<HALFTHREAD,1> >(0,inum),*this,ev);
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else
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeLJCoulomb<HALFTHREAD,0> >(0,inum),*this);
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} else if (neighflag == FULL) {
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if (evflag)
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Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, PairReaxComputeLJCoulomb<FULL,1> >(0,inum),*this,ev);
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else
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxComputeLJCoulomb<FULL,0> >(0,inum),*this);
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}
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}
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ev_all += ev;
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@ -809,8 +795,6 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf<HALF> >(0,ignum),*this);
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else if (neighflag == HALFTHREAD)
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsHalf<HALFTHREAD> >(0,ignum),*this);
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else //(neighflag == FULL)
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBuildListsFull>(0,ignum),*this);
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k_resize_bo.modify<DeviceType>();
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k_resize_bo.sync<LMPHostType>();
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@ -853,11 +837,7 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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Kokkos::Experimental::contribute(d_total_bo, dup_total_bo); // needed in BondOrder1
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// Bond order
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if (neighflag == HALF) {
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1>(0,ignum),*this);
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} else if (neighflag == HALFTHREAD) {
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1>(0,ignum),*this);
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}
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder1>(0,ignum),*this);
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder2>(0,ignum),*this);
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Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, PairReaxBondOrder3>(0,ignum),*this);
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@ -1044,14 +1024,14 @@ void PairReaxCKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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// free duplicated memory
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if (need_dup) {
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dup_f = decltype(dup_f)();
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dup_eatom = decltype(dup_eatom)();
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dup_vatom = decltype(dup_vatom)();
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dup_dDeltap_self = decltype(dup_dDeltap_self)();
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dup_total_bo = decltype(dup_total_bo)();
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dup_CdDelta = decltype(dup_CdDelta)();
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//dup_Cdbo = decltype(dup_Cdbo)();
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//dup_Cdbopi = decltype(dup_Cdbopi)();
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//dup_Cdbopi2 = decltype(dup_Cdbopi2)();
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dup_eatom = decltype(dup_eatom)();
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dup_vatom = decltype(dup_vatom)();
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}
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}
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@ -1119,18 +1099,16 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeLJCoulomb<NEIGHFLAG,
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const tagint jtag = tag(j);
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const F_FLOAT qj = q(j);
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if (NEIGHFLAG != FULL) {
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// skip half of the interactions
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if (j >= nlocal) {
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if (itag > jtag) {
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if ((itag+jtag) % 2 == 0) continue;
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} else if (itag < jtag) {
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if ((itag+jtag) % 2 == 1) continue;
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} else {
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if (x(j,2) < ztmp) continue;
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if (x(j,2) == ztmp && x(j,1) < ytmp) continue;
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if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
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}
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// skip half of the interactions
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if (j >= nlocal) {
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if (itag > jtag) {
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if ((itag+jtag) % 2 == 0) continue;
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} else if (itag < jtag) {
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if ((itag+jtag) % 2 == 1) continue;
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} else {
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if (x(j,2) < ztmp) continue;
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if (x(j,2) == ztmp && x(j,1) < ytmp) continue;
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if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
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}
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}
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@ -1215,19 +1193,12 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeLJCoulomb<NEIGHFLAG,
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fxtmp += delx*ftotal;
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fytmp += dely*ftotal;
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fztmp += delz*ftotal;
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if (NEIGHFLAG != FULL) {
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a_f(j,0) -= delx*ftotal;
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a_f(j,1) -= dely*ftotal;
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a_f(j,2) -= delz*ftotal;
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}
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a_f(j,0) -= delx*ftotal;
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a_f(j,1) -= dely*ftotal;
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a_f(j,2) -= delz*ftotal;
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if (NEIGHFLAG == FULL) {
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if (eflag) ev.evdwl += 0.5*evdwl;
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if (eflag) ev.ecoul += 0.5*ecoul;
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} else {
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if (eflag) ev.evdwl += evdwl;
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if (eflag) ev.ecoul += ecoul;
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}
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if (eflag) ev.evdwl += evdwl;
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if (eflag) ev.ecoul += ecoul;
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if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,evdwl+ecoul,-ftotal,delx,dely,delz);
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}
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@ -1276,18 +1247,16 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTabulatedLJCoulomb<N
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const tagint jtag = tag(j);
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const F_FLOAT qj = q(j);
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if (NEIGHFLAG != FULL) {
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// skip half of the interactions
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if (j >= nlocal) {
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if (itag > jtag) {
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if ((itag+jtag) % 2 == 0) continue;
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} else if (itag < jtag) {
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if ((itag+jtag) % 2 == 1) continue;
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} else {
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if (x(j,2) < ztmp) continue;
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if (x(j,2) == ztmp && x(j,1) < ytmp) continue;
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if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
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}
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// skip half of the interactions
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if (j >= nlocal) {
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if (itag > jtag) {
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if ((itag+jtag) % 2 == 0) continue;
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} else if (itag < jtag) {
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if ((itag+jtag) % 2 == 1) continue;
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} else {
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if (x(j,2) < ztmp) continue;
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if (x(j,2) == ztmp && x(j,1) < ytmp) continue;
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if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
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}
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}
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@ -1331,19 +1300,12 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTabulatedLJCoulomb<N
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fxtmp += delx*ftotal;
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fytmp += dely*ftotal;
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fztmp += delz*ftotal;
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if (NEIGHFLAG != FULL) {
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a_f(j,0) -= delx*ftotal;
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a_f(j,1) -= dely*ftotal;
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a_f(j,2) -= delz*ftotal;
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}
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a_f(j,0) -= delx*ftotal;
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a_f(j,1) -= dely*ftotal;
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a_f(j,2) -= delz*ftotal;
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if (NEIGHFLAG == FULL) {
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if (eflag) ev.evdwl += 0.5*evdwl;
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if (eflag) ev.ecoul += 0.5*ecoul;
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} else {
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if (eflag) ev.evdwl += evdwl;
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if (eflag) ev.ecoul += ecoul;
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}
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if (eflag) ev.evdwl += evdwl;
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if (eflag) ev.ecoul += ecoul;
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if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG>(ev,i,j,evdwl+ecoul,-ftotal,delx,dely,delz);
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}
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@ -1436,10 +1398,8 @@ KOKKOS_INLINE_FUNCTION
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void PairReaxCKokkos<DeviceType>::operator()(PairReaxZero, const int &n) const {
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d_total_bo(n) = 0.0;
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d_CdDelta(n) = 0.0;
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if (neighflag != FULL) {
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d_bo_num(n) = 0.0;
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d_hb_num(n) = 0.0;
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}
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d_bo_num(n) = 0.0;
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d_hb_num(n) = 0.0;
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for (int j = 0; j < 3; j++)
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d_dDeltap_self(n,j) = 0.0;
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}
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@ -1850,261 +1810,6 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBondOrder1, const int &ii)
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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template<int NEIGHFLAG>
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KOKKOS_INLINE_FUNCTION
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void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf_LessAtomics<NEIGHFLAG>, const int &ii) const {
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if (d_resize_bo() || d_resize_hb())
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return;
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const int i = d_ilist[ii];
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const X_FLOAT xtmp = x(i,0);
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const X_FLOAT ytmp = x(i,1);
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const X_FLOAT ztmp = x(i,2);
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const int itype = type(i);
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const tagint itag = tag(i);
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const int jnum = d_numneigh[i];
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F_FLOAT C12, C34, C56, BO_s, BO_pi, BO_pi2, BO, delij[3];
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int j_index,i_index;
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d_bo_first[i] = i*maxbo;
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const int bo_first_i = d_bo_first[i];
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int ihb = -1;
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int jhb = -1;
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int hb_first_i;
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if (cut_hbsq > 0.0) {
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ihb = paramssing(itype).p_hbond;
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if (ihb == 1) {
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d_hb_first[i] = i*maxhb;
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hb_first_i = d_hb_first[i];
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}
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}
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for (int jj = 0; jj < jnum; jj++) {
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int j = d_neighbors(i,jj);
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j &= NEIGHMASK;
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const tagint jtag = tag(j);
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d_bo_first[j] = j*maxbo;
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d_hb_first[j] = j*maxhb;
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const int jtype = type(j);
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delij[0] = x(j,0) - xtmp;
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delij[1] = x(j,1) - ytmp;
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delij[2] = x(j,2) - ztmp;
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const F_FLOAT rsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
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double cutoffsq;
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if(i < nlocal) cutoffsq = MAX(cut_bosq,cut_hbsq);
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else cutoffsq = cut_bosq;
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if (rsq > cutoffsq) continue;
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// hbond list
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if (i < nlocal && cut_hbsq > 0.0 && (ihb == 1 || ihb == 2) && rsq <= cut_hbsq) {
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jhb = paramssing(jtype).p_hbond;
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if (ihb == 1 && jhb == 2) {
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if (NEIGHFLAG == HALF) {
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j_index = hb_first_i + d_hb_num[i];
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d_hb_num[i]++;
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} else {
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j_index = hb_first_i + Kokkos::atomic_fetch_add(&d_hb_num[i],1);
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}
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const int jj_index = j_index - hb_first_i;
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if (jj_index >= maxhb) {
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d_resize_hb() = 1;
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return;
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}
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d_hb_list[j_index] = j;
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} else if ( j < nlocal && ihb == 2 && jhb == 1) {
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if (NEIGHFLAG == HALF) {
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i_index = d_hb_first[j] + d_hb_num[j];
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d_hb_num[j]++;
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} else {
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i_index = d_hb_first[j] + Kokkos::atomic_fetch_add(&d_hb_num[j],1);
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}
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const int ii_index = i_index - d_hb_first[j];
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if (ii_index >= maxhb) {
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d_resize_hb() = 1;
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return;
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}
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d_hb_list[i_index] = i;
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}
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}
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if (rsq > cut_bosq) continue;
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// bond_list
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const F_FLOAT rij = sqrt(rsq);
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const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
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const F_FLOAT p_bo2 = paramstwbp(itype,jtype).p_bo2;
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const F_FLOAT p_bo3 = paramstwbp(itype,jtype).p_bo3;
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const F_FLOAT p_bo4 = paramstwbp(itype,jtype).p_bo4;
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const F_FLOAT p_bo5 = paramstwbp(itype,jtype).p_bo5;
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const F_FLOAT p_bo6 = paramstwbp(itype,jtype).p_bo6;
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const F_FLOAT r_s = paramstwbp(itype,jtype).r_s;
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const F_FLOAT r_pi = paramstwbp(itype,jtype).r_pi;
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const F_FLOAT r_pi2 = paramstwbp(itype,jtype).r_pi2;
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if (paramssing(itype).r_s > 0.0 && paramssing(jtype).r_s > 0.0) {
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C12 = p_bo1*pow(rij/r_s,p_bo2);
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BO_s = (1.0+bo_cut)*exp(C12);
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}
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else BO_s = C12 = 0.0;
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if (paramssing(itype).r_pi > 0.0 && paramssing(jtype).r_pi > 0.0) {
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C34 = p_bo3*pow(rij/r_pi,p_bo4);
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BO_pi = exp(C34);
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}
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else BO_pi = C34 = 0.0;
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if (paramssing(itype).r_pi2 > 0.0 && paramssing(jtype).r_pi2 > 0.0) {
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C56 = p_bo5*pow(rij/r_pi2,p_bo6);
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BO_pi2 = exp(C56);
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}
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else BO_pi2 = C56 = 0.0;
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BO = BO_s + BO_pi + BO_pi2;
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if (BO < bo_cut) continue;
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if (NEIGHFLAG == HALF) {
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j_index = bo_first_i + d_bo_num[i];
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i_index = d_bo_first[j] + d_bo_num[j];
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d_bo_num[i]++;
|
||||
d_bo_num[j]++;
|
||||
} else {
|
||||
j_index = bo_first_i + Kokkos::atomic_fetch_add(&d_bo_num[i],1);
|
||||
i_index = d_bo_first[j] + Kokkos::atomic_fetch_add(&d_bo_num[j],1);
|
||||
}
|
||||
|
||||
const int jj_index = j_index - bo_first_i;
|
||||
const int ii_index = i_index - d_bo_first[j];
|
||||
|
||||
if (jj_index >= maxbo || ii_index >= maxbo) {
|
||||
d_resize_bo() = 1;
|
||||
return;
|
||||
}
|
||||
|
||||
d_bo_list[j_index] = j;
|
||||
d_bo_list[i_index] = i;
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairReaxCKokkos<DeviceType>::operator()(PairReaxBondOrder1_LessAtomics, const int &ii) const {
|
||||
|
||||
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];
|
||||
|
||||
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 j_start = d_bo_first[i];
|
||||
const int j_end = j_start + d_bo_num[i];
|
||||
|
||||
F_FLOAT total_bo = 0.0;
|
||||
|
||||
for (int jj = j_start; jj < j_end; jj++) {
|
||||
int j = d_bo_list[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];
|
||||
const F_FLOAT rij = sqrt(rsq);
|
||||
const int jtype = type(j);
|
||||
const int j_index = jj - j_start;
|
||||
|
||||
// calculate uncorrected BO and total bond order
|
||||
|
||||
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;
|
||||
|
||||
d_BO(i,j_index) = BO;
|
||||
d_BO_s(i,j_index) = BO;
|
||||
d_BO_pi(i,j_index) = BO_pi;
|
||||
d_BO_pi2(i,j_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,j_index) = dln_BOp_pi_i[0];
|
||||
d_dln_BOp_piy(i,j_index) = dln_BOp_pi_i[1];
|
||||
d_dln_BOp_piz(i,j_index) = dln_BOp_pi_i[2];
|
||||
|
||||
d_dln_BOp_pi2x(i,j_index) = dln_BOp_pi2_i[0];
|
||||
d_dln_BOp_pi2y(i,j_index) = dln_BOp_pi2_i[1];
|
||||
d_dln_BOp_pi2z(i,j_index) = dln_BOp_pi2_i[2];
|
||||
|
||||
d_dBOpx(i,j_index) = dBOp_i[0];
|
||||
d_dBOpy(i,j_index) = dBOp_i[1];
|
||||
d_dBOpz(i,j_index) = dBOp_i[2];
|
||||
|
||||
d_BO(i,j_index) -= bo_cut;
|
||||
d_BO_s(i,j_index) -= bo_cut;
|
||||
total_bo += d_BO(i,j_index);
|
||||
}
|
||||
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<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairReaxCKokkos<DeviceType>::operator()(PairReaxBondOrder2, const int &ii) const {
|
||||
|
|
@ -3485,7 +3190,9 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond1<NEIGHFLAG,EVFL
|
|||
const F_FLOAT eng_tmp = ebond + estriph;
|
||||
if (eflag_atom) this->template e_tally<NEIGHFLAG>(ev,i,j,eng_tmp);
|
||||
}
|
||||
printf("Start BOND1\n");
|
||||
a_CdDelta[i] += CdDelta_i;
|
||||
printf("DONE BOND1\n");
|
||||
}
|
||||
|
||||
template<class DeviceType>
|
||||
|
|
@ -3728,7 +3435,7 @@ void PairReaxCKokkos<DeviceType>::ev_tally(EV_FLOAT_REAX &ev, const int &i, cons
|
|||
if (eflag_atom) {
|
||||
const E_FLOAT epairhalf = 0.5 * epair;
|
||||
a_eatom[i] += epairhalf;
|
||||
if (NEIGHFLAG != FULL) a_eatom[j] += epairhalf;
|
||||
a_eatom[j] += epairhalf;
|
||||
}
|
||||
|
||||
if (VFLAG) {
|
||||
|
|
@ -3740,21 +3447,12 @@ void PairReaxCKokkos<DeviceType>::ev_tally(EV_FLOAT_REAX &ev, const int &i, cons
|
|||
const E_FLOAT v5 = dely*delz*fpair;
|
||||
|
||||
if (vflag_global) {
|
||||
if (NEIGHFLAG != FULL) {
|
||||
ev.v[0] += v0;
|
||||
ev.v[1] += v1;
|
||||
ev.v[2] += v2;
|
||||
ev.v[3] += v3;
|
||||
ev.v[4] += v4;
|
||||
ev.v[5] += v5;
|
||||
} else {
|
||||
ev.v[0] += 0.5*v0;
|
||||
ev.v[1] += 0.5*v1;
|
||||
ev.v[2] += 0.5*v2;
|
||||
ev.v[3] += 0.5*v3;
|
||||
ev.v[4] += 0.5*v4;
|
||||
ev.v[5] += 0.5*v5;
|
||||
}
|
||||
ev.v[0] += v0;
|
||||
ev.v[1] += v1;
|
||||
ev.v[2] += v2;
|
||||
ev.v[3] += v3;
|
||||
ev.v[4] += v4;
|
||||
ev.v[5] += v5;
|
||||
}
|
||||
|
||||
if (vflag_atom) {
|
||||
|
|
@ -3764,15 +3462,12 @@ void PairReaxCKokkos<DeviceType>::ev_tally(EV_FLOAT_REAX &ev, const int &i, cons
|
|||
a_vatom(i,3) += 0.5*v3;
|
||||
a_vatom(i,4) += 0.5*v4;
|
||||
a_vatom(i,5) += 0.5*v5;
|
||||
|
||||
if (NEIGHFLAG != FULL) {
|
||||
a_vatom(j,0) += 0.5*v0;
|
||||
a_vatom(j,1) += 0.5*v1;
|
||||
a_vatom(j,2) += 0.5*v2;
|
||||
a_vatom(j,3) += 0.5*v3;
|
||||
a_vatom(j,4) += 0.5*v4;
|
||||
a_vatom(j,5) += 0.5*v5;
|
||||
}
|
||||
a_vatom(j,0) += 0.5*v0;
|
||||
a_vatom(j,1) += 0.5*v1;
|
||||
a_vatom(j,2) += 0.5*v2;
|
||||
a_vatom(j,3) += 0.5*v3;
|
||||
a_vatom(j,4) += 0.5*v4;
|
||||
a_vatom(j,5) += 0.5*v5;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
|
|||
|
|
@ -437,7 +437,7 @@ class PairReaxCKokkos : public PairReaxC {
|
|||
typename AT::t_ffloat_2d_dl d_sum_ovun;
|
||||
typename AT::t_ffloat_2d_dl d_dBOpx, d_dBOpy, d_dBOpz;
|
||||
|
||||
int neighflag,newton_pair, maxnumneigh, maxhb, maxbo;
|
||||
int neighflag, newton_pair, maxnumneigh, maxhb, maxbo;
|
||||
int nlocal,nall,eflag,vflag;
|
||||
F_FLOAT cut_nbsq, cut_hbsq, cut_bosq, bo_cut, thb_cut, thb_cutsq;
|
||||
F_FLOAT bo_cut_bond;
|
||||
|
|
|
|||
Loading…
Reference in New Issue