diff --git a/src/FLD/pair_lubricateU_poly.cpp b/src/FLD/pair_lubricateU_poly.cpp index e7159e5690..545f1e3207 100644 --- a/src/FLD/pair_lubricateU_poly.cpp +++ b/src/FLD/pair_lubricateU_poly.cpp @@ -625,6 +625,7 @@ void PairLubricateUPoly::compute_RU(double **x) double vxmu2f = force->vxmu2f; double a_sq = 0.0; double a_sh = 0.0; + double a_pu = 0.0; inum = list->inum; ilist = list->ilist; diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp index f29ba5fb3d..e5de887cd3 100644 --- a/src/USER-OMP/fix_qeq_comb_omp.cpp +++ b/src/USER-OMP/fix_qeq_comb_omp.cpp @@ -54,7 +54,7 @@ void FixQEQCombOMP::init() if (!atom->q_flag) error->all(FLERR,"Fix qeq/comb/omp requires atom attribute q"); - if (NULL == force->pair_match("comb3",0)) + if (NULL != force->pair_match("comb3",0)) error->all(FLERR,"No support for comb3 currently available in USER-OMP"); comb = (PairComb *) force->pair_match("comb/omp",1); @@ -79,10 +79,6 @@ void FixQEQCombOMP::init() } int irequest = neighbor->request(this); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->omp = use_omp; } diff --git a/src/USER-OMP/neigh_full_omp.cpp b/src/USER-OMP/neigh_full_omp.cpp index f8036727dd..ee36e5610e 100644 --- a/src/USER-OMP/neigh_full_omp.cpp +++ b/src/USER-OMP/neigh_full_omp.cpp @@ -255,7 +255,7 @@ void Neighbor::full_bin_omp(NeighList *list) { // bin owned & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; const int molecular = atom->molecular; @@ -367,7 +367,7 @@ void Neighbor::full_bin_ghost_omp(NeighList *list) { // bin owned & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; @@ -510,7 +510,7 @@ void Neighbor::full_multi_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; const int molecular = atom->molecular; diff --git a/src/USER-OMP/neigh_gran_omp.cpp b/src/USER-OMP/neigh_gran_omp.cpp index 9b78bae502..55ab604b02 100644 --- a/src/USER-OMP/neigh_gran_omp.cpp +++ b/src/USER-OMP/neigh_gran_omp.cpp @@ -271,7 +271,7 @@ void Neighbor::granular_bin_no_newton_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; @@ -424,7 +424,7 @@ void Neighbor::granular_bin_newton_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; @@ -533,7 +533,7 @@ void Neighbor::granular_bin_newton_tri_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; diff --git a/src/USER-OMP/neigh_half_bin_omp.cpp b/src/USER-OMP/neigh_half_bin_omp.cpp index 3974d9f6ab..65fa07a48a 100644 --- a/src/USER-OMP/neigh_half_bin_omp.cpp +++ b/src/USER-OMP/neigh_half_bin_omp.cpp @@ -35,7 +35,7 @@ void Neighbor::half_bin_no_newton_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; const int molecular = atom->molecular; @@ -152,7 +152,7 @@ void Neighbor::half_bin_no_newton_ghost_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = atom->nlocal; const int nall = nlocal + atom->nghost; @@ -299,7 +299,7 @@ void Neighbor::half_bin_newton_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; const int molecular = atom->molecular; @@ -447,7 +447,7 @@ void Neighbor::half_bin_newton_tri_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; const int molecular = atom->molecular; diff --git a/src/USER-OMP/neigh_half_multi_omp.cpp b/src/USER-OMP/neigh_half_multi_omp.cpp index ee5c3cf6f4..cc93bf6367 100644 --- a/src/USER-OMP/neigh_half_multi_omp.cpp +++ b/src/USER-OMP/neigh_half_multi_omp.cpp @@ -36,7 +36,7 @@ void Neighbor::half_multi_no_newton_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; const int molecular = atom->molecular; @@ -158,7 +158,7 @@ void Neighbor::half_multi_newton_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; const int molecular = atom->molecular; @@ -314,7 +314,7 @@ void Neighbor::half_multi_newton_tri_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; const int molecular = atom->molecular; diff --git a/src/USER-OMP/neigh_respa_omp.cpp b/src/USER-OMP/neigh_respa_omp.cpp index 74aae867d7..409090c9ea 100644 --- a/src/USER-OMP/neigh_respa_omp.cpp +++ b/src/USER-OMP/neigh_respa_omp.cpp @@ -390,7 +390,7 @@ void Neighbor::respa_bin_no_newton_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; const int molecular = atom->molecular; @@ -569,7 +569,7 @@ void Neighbor::respa_bin_newton_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; const int molecular = atom->molecular; @@ -795,7 +795,7 @@ void Neighbor::respa_bin_newton_tri_omp(NeighList *list) { // bin local & ghost atoms - bin_atoms(); + if (binatomflag) bin_atoms(); const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal; const int molecular = atom->molecular;