diff --git a/src/OPENMP/npair_bin_ghost_omp.cpp b/src/OPENMP/npair_bin_ghost_omp.cpp index d842294338..f542cf214a 100644 --- a/src/OPENMP/npair_bin_ghost_omp.cpp +++ b/src/OPENMP/npair_bin_ghost_omp.cpp @@ -185,7 +185,7 @@ void NPairBinGhostOmp::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage.vgot(n); - if (ipage.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } NPAIR_OMP_CLOSE; list->inum = nlocal; diff --git a/src/OPENMP/npair_bin_omp.cpp b/src/OPENMP/npair_bin_omp.cpp index 81b5e085d6..5b2189dec2 100644 --- a/src/OPENMP/npair_bin_omp.cpp +++ b/src/OPENMP/npair_bin_omp.cpp @@ -117,7 +117,7 @@ void NPairBinOmp::build(NeighList *list) for (k = 0; k < nstencil; k++) { bin_start = binhead[ibin + stencil[k]]; if (HALF && NEWTON && (!TRI)) { - if (stencil[k] == 0) { + if (k == 0) { // Half neighbor list, newton on, orthonormal // loop over rest of atoms in i's bin, ghosts are at end of linked list bin_start = bins[i]; @@ -163,7 +163,7 @@ void NPairBinOmp::build(NeighList *list) // Half neighbor list, newton on, orthonormal // store every pair for every bin in stencil, except for i's bin - if (stencil[k] == 0) { + if (k == 0) { // if j is owned atom, store it, since j is beyond i in linked list // if j is ghost, only store if j coords are "above and to the "right" of i if (j >= nlocal) { @@ -229,7 +229,7 @@ void NPairBinOmp::build(NeighList *list) if (!moltemplate) which = find_special(special[i], nspecial[i], tag[j]); else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], onemols[imol] ->nspecial[iatom], + which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom], tag[j] - tagprev); else which = 0; if (which == 0) @@ -250,7 +250,7 @@ void NPairBinOmp::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage.vgot(n); - if (ipage.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } NPAIR_OMP_CLOSE; list->inum = nlocal; diff --git a/src/OPENMP/npair_halffull_omp.cpp b/src/OPENMP/npair_halffull_omp.cpp index 78ec11023f..bc646accbc 100644 --- a/src/OPENMP/npair_halffull_omp.cpp +++ b/src/OPENMP/npair_halffull_omp.cpp @@ -106,9 +106,9 @@ void NPairHalffullOmp::build(NeighList *list) if (j < nlocal) { if (i > j) continue; } else if (TRI) { - if (fabs(x[j][2]-ztmp) > delta) { + if (fabs(x[j][2] - ztmp) > delta) { if (x[j][2] < ztmp) continue; - } else if (fabs(x[j][1]-ytmp) > delta) { + } else if (fabs(x[j][1] - ytmp) > delta) { if (x[j][1] < ytmp) continue; } else { if (x[j][0] < xtmp) continue; @@ -149,7 +149,7 @@ void NPairHalffullOmp::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage.vgot(n); - if (ipage.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } NPAIR_OMP_CLOSE; list->inum = inum_full; diff --git a/src/OPENMP/npair_multi_old_omp.cpp b/src/OPENMP/npair_multi_old_omp.cpp index 08bc54a72b..d45f2d1f5f 100644 --- a/src/OPENMP/npair_multi_old_omp.cpp +++ b/src/OPENMP/npair_multi_old_omp.cpp @@ -119,7 +119,7 @@ void NPairMultiOldOmp::build(NeighList *list) ns = nstencil_multi_old[itype]; for (k = 0; k < ns; k++) { bin_start = binhead[ibin+s[k]]; - if (s[k] == 0) { + if (k == 0) { if (HALF && NEWTON && (!TRI)) { // Half neighbor list, newton on, orthonormal // loop over rest of atoms in i's bin, ghosts are at end of linked list @@ -166,7 +166,7 @@ void NPairMultiOldOmp::build(NeighList *list) // Half neighbor list, newton on, orthonormal // store every pair for every bin in stencil,except for i's bin - if (s[k] == 0) { + if (k == 0) { // if j is owned atom, store it, since j is beyond i in linked list // if j is ghost, only store if j coords are "above and to the "right" of i if (j >= nlocal) { diff --git a/src/OPENMP/npair_multi_omp.cpp b/src/OPENMP/npair_multi_omp.cpp index 7999ff5029..818470254c 100644 --- a/src/OPENMP/npair_multi_omp.cpp +++ b/src/OPENMP/npair_multi_omp.cpp @@ -131,7 +131,7 @@ void NPairMultiOmp::build(NeighList *list) // own-bin for half stencil if (HALF && !TRI) - if (flag_half_multi[icollection][jcollection] && s[k] == 0) js = bins[i]; + if (k == 0 && flag_half_multi[icollection][jcollection]) js = bins[i]; for (j = js; j >= 0; j = bins[j]) { if (!HALF) { @@ -180,24 +180,22 @@ void NPairMultiOmp::build(NeighList *list) } else { // Half neighbor list, newton on, orthonormal // if same size: uses half stencil so includes a check of the central bin - if (flag_half_multi[icollection][jcollection]){ - if (s[k] == 0) { - // if same collection, - // if j is owned atom, store it, since j is beyond i in linked list - // if j is ghost, only store if j coords are "above and to the right" of i + if (k == 0 && flag_half_multi[icollection][jcollection]) { + // if same collection, + // if j is owned atom, store it, since j is beyond i in linked list + // if j is ghost, only store if j coords are "above and to the right" of i - // if different collections, - // if j is owned atom, store it if j > i - // if j is ghost, only store if j coords are "above and to the right" of i + // if different collections, + // if j is owned atom, store it if j > i + // if j is ghost, only store if j coords are "above and to the right" of i - if ((icollection != jcollection) && (j < i)) continue; + if ((icollection != jcollection) && (j < i)) continue; - if (j >= nlocal) { - if (x[j][2] < ztmp) continue; - if (x[j][2] == ztmp) { - if (x[j][1] < ytmp) continue; - if (x[j][1] == ytmp && x[j][0] < xtmp) continue; - } + if (j >= nlocal) { + if (x[j][2] < ztmp) continue; + if (x[j][2] == ztmp) { + if (x[j][1] < ytmp) continue; + if (x[j][1] == ytmp && x[j][0] < xtmp) continue; } } } @@ -233,7 +231,7 @@ void NPairMultiOmp::build(NeighList *list) if (!moltemplate) which = find_special(special[i], nspecial[i], tag[j]); else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], onemols [imol]->nspecial[iatom], + which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom], tag[j] - tagprev); else which = 0; @@ -256,7 +254,7 @@ void NPairMultiOmp::build(NeighList *list) if (!moltemplate) which = find_special(special[i], nspecial[i], tag[j]); else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], onemols [imol]->nspecial[iatom], + which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom], tag[j] - tagprev); else which = 0; @@ -279,7 +277,7 @@ void NPairMultiOmp::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage.vgot(n); - if (ipage.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } NPAIR_OMP_CLOSE; list->inum = nlocal; diff --git a/src/OPENMP/npair_nsq_ghost_omp.cpp b/src/OPENMP/npair_nsq_ghost_omp.cpp index 6a10876497..a270fbb84d 100644 --- a/src/OPENMP/npair_nsq_ghost_omp.cpp +++ b/src/OPENMP/npair_nsq_ghost_omp.cpp @@ -172,7 +172,7 @@ void NPairNsqGhostOmp::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage.vgot(n); - if (ipage.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } NPAIR_OMP_CLOSE; list->inum = nlocal; diff --git a/src/OPENMP/npair_nsq_omp.cpp b/src/OPENMP/npair_nsq_omp.cpp index 9577964401..c482fc8f2d 100644 --- a/src/OPENMP/npair_nsq_omp.cpp +++ b/src/OPENMP/npair_nsq_omp.cpp @@ -137,9 +137,9 @@ void NPairNsqOmp::build(NeighList *list) if (j >= nlocal) { jtag = tag[j]; if (itag > jtag) { - if ((itag+jtag) % 2 == 0) continue; + if ((itag + jtag) % 2 == 0) continue; } else if (itag < jtag) { - if ((itag+jtag) % 2 == 1) continue; + if ((itag + jtag) % 2 == 1) continue; } else if (TRI) { if (fabs(x[j][2] - ztmp) > delta) { if (x[j][2] < ztmp) continue; @@ -219,7 +219,7 @@ void NPairNsqOmp::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage.vgot(n); - if (ipage.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } NPAIR_OMP_CLOSE; list->inum = nlocal; diff --git a/src/OPENMP/npair_respa_bin_omp.cpp b/src/OPENMP/npair_respa_bin_omp.cpp index b904e7136b..c958167ba0 100644 --- a/src/OPENMP/npair_respa_bin_omp.cpp +++ b/src/OPENMP/npair_respa_bin_omp.cpp @@ -88,7 +88,7 @@ void NPairRespaBinOmp::build(NeighList *list) int *numneigh_inner = list->numneigh_inner; int **firstneigh_inner = list->firstneigh_inner; - int *ilist_middle,*numneigh_middle,**firstneigh_middle; + int *ilist_middle, *numneigh_middle, **firstneigh_middle; if (respamiddle) { ilist_middle = list->ilist_middle; numneigh_middle = list->numneigh_middle; @@ -133,9 +133,9 @@ void NPairRespaBinOmp::build(NeighList *list) } for (k = 0; k < nstencil; k++) { - bin_start = binhead[ibin+stencil[k]]; + bin_start = binhead[ibin + stencil[k]]; if (NEWTON && (!TRI)) { - if (stencil[k] == 0) { + if (k == 0) { // Half neighbor list, newton on, orthonormal // loop over rest of atoms in i's bin, ghosts are at end of linked list bin_start = bins[i]; @@ -177,7 +177,7 @@ void NPairRespaBinOmp::build(NeighList *list) // Half neighbor list, newton on, orthonormal // store every pair for every bin in stencil,except for i's bin - if (stencil[k] == 0) { + if (k == 0) { // if j is owned atom, store it, since j is beyond i in linked list // if j is ghost, only store if j coords are "above and to the "right" of i if (j >= nlocal) { @@ -242,20 +242,20 @@ void NPairRespaBinOmp::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage.vgot(n); - if (ipage.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); ilist_inner[i] = i; firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; ipage.vgot(n_inner); - if (ipage_inner.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage_inner.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { ilist_middle[i] = i; firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; ipage_middle->vgot(n_middle); - if (ipage_middle->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage_middle->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } } NPAIR_OMP_CLOSE; diff --git a/src/OPENMP/npair_respa_nsq_omp.cpp b/src/OPENMP/npair_respa_nsq_omp.cpp index 2c4ad5d251..6815b21544 100644 --- a/src/OPENMP/npair_respa_nsq_omp.cpp +++ b/src/OPENMP/npair_respa_nsq_omp.cpp @@ -99,7 +99,7 @@ void NPairRespaNsqOmp::build(NeighList *list) int *numneigh_inner = list->numneigh_inner; int **firstneigh_inner = list->firstneigh_inner; - int *ilist_middle,*numneigh_middle,**firstneigh_middle; + int *ilist_middle, *numneigh_middle, **firstneigh_middle; if (respamiddle) { ilist_middle = list->ilist_middle; numneigh_middle = list->numneigh_middle; @@ -222,20 +222,20 @@ void NPairRespaNsqOmp::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage.vgot(n); - if (ipage.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); ilist_inner[i] = i; firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; ipage.vgot(n_inner); - if (ipage_inner.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage_inner.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { ilist_middle[i] = i; firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; ipage_middle->vgot(n_middle); - if (ipage_middle->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage_middle->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } } NPAIR_OMP_CLOSE; diff --git a/src/OPENMP/npair_trim_omp.cpp b/src/OPENMP/npair_trim_omp.cpp index a4419663ff..0840c1a5f2 100644 --- a/src/OPENMP/npair_trim_omp.cpp +++ b/src/OPENMP/npair_trim_omp.cpp @@ -98,7 +98,7 @@ void NPairTrimOmp::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage.vgot(n); - if (ipage.status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage.status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } NPAIR_OMP_CLOSE; list->inum = inum_copy; diff --git a/src/npair_bin.cpp b/src/npair_bin.cpp index d72a98e471..d3d3415bc0 100644 --- a/src/npair_bin.cpp +++ b/src/npair_bin.cpp @@ -110,7 +110,7 @@ void NPairBin::build(NeighList *list) for (k = 0; k < nstencil; k++) { bin_start = binhead[ibin + stencil[k]]; if (HALF && NEWTON && (!TRI)) { - if (stencil[k] == 0) { + if (k == 0) { // Half neighbor list, newton on, orthonormal // loop over rest of atoms in i's bin, ghosts are at end of linked list bin_start = bins[i]; @@ -155,7 +155,7 @@ void NPairBin::build(NeighList *list) // Half neighbor list, newton on, orthonormal // store every pair for every bin in stencil, except for i's bin - if (stencil[k] == 0) { + if (k == 0) { // if j is owned atom, store it, since j is beyond i in linked list // if j is ghost, only store if j coords are "above and to the "right" of i if (j >= nlocal) { @@ -198,7 +198,7 @@ void NPairBin::build(NeighList *list) if (!moltemplate) which = find_special(special[i], nspecial[i], tag[j]); else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], onemols [imol]->nspecial[iatom], + which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom], tag[j] - tagprev); else which = 0; @@ -221,7 +221,7 @@ void NPairBin::build(NeighList *list) if (!moltemplate) which = find_special(special[i], nspecial[i], tag[j]); else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], onemols [imol]->nspecial[iatom], + which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom], tag[j] - tagprev); else which = 0; @@ -243,7 +243,7 @@ void NPairBin::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/npair_multi.cpp b/src/npair_multi.cpp index 37c6482a6a..ec5a67fa82 100644 --- a/src/npair_multi.cpp +++ b/src/npair_multi.cpp @@ -128,7 +128,7 @@ void NPairMulti::build(NeighList *list) // own-bin for half stencil if (HALF && !TRI) - if (flag_half_multi[icollection][jcollection] && s[k] == 0) js = bins[i]; + if (k == 0 && flag_half_multi[icollection][jcollection]) js = bins[i]; for (j = js; j >= 0; j = bins[j]) { if (!HALF) { @@ -177,24 +177,22 @@ void NPairMulti::build(NeighList *list) } else { // Half neighbor list, newton on, orthonormal // if same size: uses half stencil so includes a check of the central bin - if (flag_half_multi[icollection][jcollection]) { - if (s[k] == 0) { - // if same collection, - // if j is owned atom, store it, since j is beyond i in linked list - // if j is ghost, only store if j coords are "above and to the right" of i + if (k == 0 && flag_half_multi[icollection][jcollection]) { + // if same collection, + // if j is owned atom, store it, since j is beyond i in linked list + // if j is ghost, only store if j coords are "above and to the right" of i - // if different collections, - // if j is owned atom, store it if j > i - // if j is ghost, only store if j coords are "above and to the right" of i + // if different collections, + // if j is owned atom, store it if j > i + // if j is ghost, only store if j coords are "above and to the right" of i - if ((icollection != jcollection) && (j < i)) continue; + if ((icollection != jcollection) && (j < i)) continue; - if (j >= nlocal) { - if (x[j][2] < ztmp) continue; - if (x[j][2] == ztmp) { - if (x[j][1] < ytmp) continue; - if (x[j][1] == ytmp && x[j][0] < xtmp) continue; - } + if (j >= nlocal) { + if (x[j][2] < ztmp) continue; + if (x[j][2] == ztmp) { + if (x[j][1] < ytmp) continue; + if (x[j][1] == ytmp && x[j][0] < xtmp) continue; } } } @@ -230,7 +228,7 @@ void NPairMulti::build(NeighList *list) if (!moltemplate) which = find_special(special[i], nspecial[i], tag[j]); else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], onemols [imol]->nspecial[iatom], + which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom], tag[j] - tagprev); else which = 0; @@ -253,7 +251,7 @@ void NPairMulti::build(NeighList *list) if (!moltemplate) which = find_special(special[i], nspecial[i], tag[j]); else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], onemols [imol]->nspecial[iatom], + which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom], tag[j] - tagprev); else which = 0; @@ -276,7 +274,7 @@ void NPairMulti::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/npair_multi_old.cpp b/src/npair_multi_old.cpp index b2d77227cc..a4ca1e7361 100644 --- a/src/npair_multi_old.cpp +++ b/src/npair_multi_old.cpp @@ -113,7 +113,7 @@ void NPairMultiOld::build(NeighList *list) for (k = 0; k < ns; k++) { bin_start = binhead[ibin + s[k]]; if (HALF && NEWTON && (!TRI)) { - if (s[k] == 0) { + if (k == 0) { // Half neighbor list, newton on, orthonormal // loop over rest of atoms in i's bin, ghosts are at end of linked list bin_start = bins[i]; @@ -159,7 +159,7 @@ void NPairMultiOld::build(NeighList *list) // Half neighbor list, newton on, orthonormal // store every pair for every bin in stencil,except for i's bin - if (s[k] == 0) { + if (k == 0) { // if j is owned atom, store it, since j is beyond i in linked list // if j is ghost, only store if j coords are "above and to the "right" of i if (j >= nlocal) { @@ -236,7 +236,7 @@ void NPairMultiOld::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/npair_nsq.cpp b/src/npair_nsq.cpp index 5a7b1e3227..c2f43d9cb0 100644 --- a/src/npair_nsq.cpp +++ b/src/npair_nsq.cpp @@ -211,7 +211,7 @@ void NPairNsq::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } list->inum = inum; diff --git a/src/npair_respa_bin.cpp b/src/npair_respa_bin.cpp index 085986903d..f2fb9f7486 100644 --- a/src/npair_respa_bin.cpp +++ b/src/npair_respa_bin.cpp @@ -81,7 +81,7 @@ void NPairRespaBin::build(NeighList *list) int **firstneigh_inner = list->firstneigh_inner; MyPage *ipage_inner = list->ipage_inner; - int *ilist_middle,*numneigh_middle,**firstneigh_middle; + int *ilist_middle, *numneigh_middle, **firstneigh_middle; MyPage *ipage_middle; int respamiddle = list->respamiddle; if (respamiddle) { @@ -123,7 +123,7 @@ void NPairRespaBin::build(NeighList *list) for (k = 0; k < nstencil; k++) { bin_start = binhead[ibin+stencil[k]]; if (NEWTON && (!TRI)) { - if (stencil[k] == 0) { + if (k == 0) { // Half neighbor list, newton on, orthonormal // loop over rest of atoms in i's bin, ghosts are at end of linked list bin_start = bins[i]; @@ -165,7 +165,7 @@ void NPairRespaBin::build(NeighList *list) // Half neighbor list, newton on, orthonormal // store every pair for every bin in stencil,except for i's bin - if (stencil[k] == 0) { + if (k == 0) { // if j is owned atom, store it, since j is beyond i in linked list // if j is ghost, only store if j coords are "above and to the "right" of i if (j >= nlocal) { @@ -230,20 +230,20 @@ void NPairRespaBin::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); ilist_inner[inum] = i; firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; ipage_inner->vgot(n_inner); - if (ipage_inner->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage_inner->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { ilist_middle[inum] = i; firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; ipage_middle->vgot(n_middle); - if (ipage_middle->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage_middle->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } inum++; diff --git a/src/npair_respa_nsq.cpp b/src/npair_respa_nsq.cpp index 7f70addbc9..9ca166a491 100644 --- a/src/npair_respa_nsq.cpp +++ b/src/npair_respa_nsq.cpp @@ -92,7 +92,7 @@ void NPairRespaNsq::build(NeighList *list) int **firstneigh_inner = list->firstneigh_inner; MyPage *ipage_inner = list->ipage_inner; - int *ilist_middle,*numneigh_middle,**firstneigh_middle; + int *ilist_middle, *numneigh_middle, **firstneigh_middle; MyPage *ipage_middle; int respamiddle = list->respamiddle; if (respamiddle) { @@ -215,20 +215,20 @@ void NPairRespaNsq::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); ilist_inner[inum] = i; firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; ipage_inner->vgot(n_inner); - if (ipage_inner->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage_inner->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { ilist_middle[inum] = i; firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; ipage_middle->vgot(n_middle); - if (ipage_middle->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage_middle->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } inum++; diff --git a/src/npair_skip_respa.cpp b/src/npair_skip_respa.cpp index ecd820e892..81cfc8a767 100644 --- a/src/npair_skip_respa.cpp +++ b/src/npair_skip_respa.cpp @@ -58,9 +58,9 @@ void NPairSkipRespa::build(NeighList *list) int *numneigh_inner_skip = list->listskip->numneigh_inner; int **firstneigh_inner_skip = list->listskip->firstneigh_inner; - int *ilist_middle,*numneigh_middle,**firstneigh_middle; + int *ilist_middle, *numneigh_middle, **firstneigh_middle; MyPage *ipage_middle; - int *numneigh_middle_skip,**firstneigh_middle_skip; + int *numneigh_middle_skip, **firstneigh_middle_skip; int respamiddle = list->respamiddle; if (respamiddle) { ilist_middle = list->ilist_middle; @@ -135,20 +135,20 @@ void NPairSkipRespa::build(NeighList *list) firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); - if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); ilist_inner[inum] = i; firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; ipage_inner->vgot(n); - if (ipage_inner->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage_inner->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { ilist_middle[inum] = i; firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; ipage_middle->vgot(n); - if (ipage_middle->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage_middle->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } inum++; diff --git a/src/npair_skip_size_off2on_oneside.cpp b/src/npair_skip_size_off2on_oneside.cpp index d861a1e745..8974da35b2 100644 --- a/src/npair_skip_size_off2on_oneside.cpp +++ b/src/npair_skip_size_off2on_oneside.cpp @@ -107,7 +107,7 @@ void NPairSkipSizeOff2onOneside::build(NeighList *list) for (i = 0; i < nlocal; i++) { if (numneigh[i] == 0) continue; firstneigh[i] = ipage->get(numneigh[i]); - if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one"); } // second loop over atoms in other list to store neighbors