diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp index e8a603ce3d..364ae03cf9 100644 --- a/src/MANYBODY/fix_qeq_comb.cpp +++ b/src/MANYBODY/fix_qeq_comb.cpp @@ -130,9 +130,10 @@ void FixQEQComb::init() if (ngroup == 0) error->all(FLERR,"Fix qeq/comb group has no atoms"); 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]->ghost = 1; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index c79b79448f..becd5ffc5d 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -288,18 +288,12 @@ void FixQEqReax::init() { if (!atom->q_flag) error->all(FLERR,"Fix qeq/reax requires atom attribute q"); - // need a half neighbor list w/ Newton off + // need a half neighbor list w/ Newton off and ghost neighbors // built whenever re-neighboring occurs int irequest = neighbor->request(this); neighbor->requests[irequest]->pair = 0; neighbor->requests[irequest]->fix = 1; - - // Ray - //neighbor->requests[irequest]->half = 0; - //neighbor->requests[irequest]->full = 1; - //neighbor->requests[irequest]->ghost = 2; // 2 for newton off - neighbor->requests[irequest]->newton = 2; neighbor->requests[irequest]->ghost = 1; diff --git a/src/USER-REAXC/pair_reax_c.cpp b/src/USER-REAXC/pair_reax_c.cpp index eba3a6d89e..cddf6d8a9a 100644 --- a/src/USER-REAXC/pair_reax_c.cpp +++ b/src/USER-REAXC/pair_reax_c.cpp @@ -48,7 +48,6 @@ #include "reaxc_traj.h" #include "reaxc_vector.h" #include "fix_reaxc_bonds.h" -//#include "fix_reaxc_species.h" using namespace LAMMPS_NS; @@ -288,6 +287,7 @@ void PairReaxC::coeff( int nargs, char **args ) void PairReaxC::init_style( ) { if (!atom->q_flag) error->all(FLERR,"Pair reax/c requires atom attribute q"); + // firstwarn = 1; int iqeq; @@ -311,23 +311,7 @@ void PairReaxC::init_style( ) if (force->newton_pair == 0) error->all(FLERR,"Pair style reax/c requires newton pair on"); - // original - // need a half neighbor list w/ Newton off - // built whenever re-neighboring occurs - - //int irequest = neighbor->request(this); - //neighbor->requests[irequest]->newton = 2; - - // Ray - // need a full+ghost neighbor list w/ Newton off - // built whenever re-neighboring occurs - - //int irequest = neighbor->request(this); - //neighbor->requests[irequest]->half = 0; - //neighbor->requests[irequest]->full = 1; - //neighbor->requests[irequest]->ghost = 2; // 2 for newton off - - // need a half neighbor list with ghosts w/ Newton off + // need a half neighbor list w/ Newton off and ghost neighbors // built whenever re-neighboring occurs int irequest = neighbor->request(this); diff --git a/src/neighbor.cpp b/src/neighbor.cpp index d3b06d1409..52c249196e 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -475,7 +475,7 @@ void Neighbor::init() // change this list to half_from_full and point at the full list // parent could be copy list or pair or fix // fix/compute requests: - // kind of request = half or full, occasional or not doesn't matter + // whether request is occasional or not doesn't matter // if request = half and non-skip pair half/respaouter exists, // become copy of that list if cudable flag matches // if request = full and non-skip pair full exists, @@ -493,10 +493,8 @@ void Neighbor::init() lists[i]->listskip = lists[requests[i]->otherlist]; lists[i]->copy_skip_info(requests[i]->iskip,requests[i]->ijskip); - } else if (requests[i]->half_from_full) { + } else if (requests[i]->half_from_full) lists[i]->listfull = lists[i-1]; - printf("AAA\n"); - } else if (requests[i]->granhistory) { lists[i-1]->listgranhistory = lists[i]; @@ -522,7 +520,6 @@ void Neighbor::init() requests[i]->half = 0; requests[i]->half_from_full = 1; lists[i]->listfull = lists[j]; - printf("BBB %d %d\n",nlist,j); } } else if (requests[i]->fix || requests[i]->compute) { @@ -538,6 +535,7 @@ void Neighbor::init() j = nlist; if (j < nlist) { requests[i]->copy = 1; + requests[i]->otherlist = j; lists[i]->listcopy = lists[j]; } else { for (j = 0; j < nlist; j++) { @@ -550,7 +548,6 @@ void Neighbor::init() requests[i]->half = 0; requests[i]->half_from_full = 1; lists[i]->listfull = lists[j]; - printf("CCC\n"); } } } @@ -985,12 +982,6 @@ void Neighbor::choose_build(int index, NeighRequest *rq) } } - // general error check - - //if (rq->ghost && !rq->full) - // error->all(FLERR, - // "Neighbors of ghost atoms only allowed for full neighbor lists"); - pair_build[index] = pb; } diff --git a/src/read_dump.cpp b/src/read_dump.cpp index c5daa81da0..c04c7e659c 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -92,9 +92,9 @@ void ReadDump::command(int narg, char **arg) bigint nstep = ATOBIGINT(arg[1]); int nremain = narg - 2; - if (nremain) nremain = fields_and_keywords(narg-nremain,&arg[narg-nremain]); + if (nremain) nremain = fields_and_keywords(nremain,&arg[narg-nremain]); else nremain = fields_and_keywords(0,NULL); - if (nremain) setup_reader(narg-nremain,&arg[narg-nremain]); + if (nremain) setup_reader(nremain,&arg[narg-nremain]); else setup_reader(0,NULL); // find the snapshot and read/bcast/process header info diff --git a/src/rerun.cpp b/src/rerun.cpp index 80baf123b2..8e6cdfa02e 100644 --- a/src/rerun.cpp +++ b/src/rerun.cpp @@ -118,9 +118,9 @@ void Rerun::command(int narg, char **arg) rd->store_files(nfile,arg); if (nremain) - nremain = rd->fields_and_keywords(narg-nremain,&arg[narg-nremain]); + nremain = rd->fields_and_keywords(nremain,&arg[narg-nremain]); else nremain = rd->fields_and_keywords(0,NULL); - if (nremain) rd->setup_reader(narg-nremain,&arg[narg-nremain]); + if (nremain) rd->setup_reader(nremain,&arg[narg-nremain]); else rd->setup_reader(0,NULL); // perform the psuedo run