add support for requesting SSA neighbor lists and update a few more styles

src/AWPMD/pair_awpmd_cut.cpp

@@ -26,7 +26,6 @@
 #include "memory.h"
 #include "min.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "update.h"
 
@@ -513,45 +512,18 @@ void PairAWPMDCut::init_style()
 
   if (!atom->q_flag || !atom->spin_flag ||
       !atom->eradius_flag || !atom->erforce_flag )  // TO DO: adjust this to match approximation used
-    error->all(FLERR,"Pair awpmd/cut requires atom attributes "
-               "q, spin, eradius, erforce");
-
-  /*
-  if (vflag_atom) { // can't compute virial per atom
-    //warning->
-    error->all(FLERR,"Pair style awpmd can't compute per atom virials");
-  }*/
+    error->all(FLERR,"Pair awpmd/cut requires atom attributes q, spin, eradius, erforce");
 
   // add hook to minimizer for eradius and erforce
 
   if (update->whichflag == 2)
     int ignore = update->minimize->request(this,1,0.01);
 
-  // make sure to use the appropriate timestep when using real units
-
-  /*if (update->whichflag == 1) {
-    if (force->qqr2e == 332.06371 && update->dt == 1.0)
-      error->all(FLERR,"You must lower the default real units timestep for pEFF ");
-  }*/
-
-  // need a half neigh list and optionally a granular history neigh list
-
-  //int irequest = neighbor->request(this,instance_me);
-
-  //if (atom->tag_enable == 0)
-  //  error->all(FLERR,"Pair style reax requires atom IDs");
-
-  //if (force->newton_pair == 0)
-    //error->all(FLERR,"Pair style awpmd requires newton pair on");
-
-  //if (strcmp(update->unit_style,"real") != 0 && comm->me == 0)
-    //error->warning(FLERR,"Not using real units with pair reax");
-
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->newton = 2;
+  neighbor->add_request(this, NeighConst::REQ_NEWTON_OFF);
 
   if (force->e_mass==0. || force->hhmrr2e==0. || force->mvh2r==0.)
-    error->all(FLERR,"Pair style awpmd requires e_mass and conversions hhmrr2e, mvh2r to be properly set for unit system");
+    error->all(FLERR,"Pair style awpmd requires e_mass and conversions "
+               "hhmrr2e, mvh2r to be properly set for unit system");
 
   wpmd->me=force->e_mass;
   wpmd->h2_me=force->hhmrr2e/force->e_mass;

src/DPD-REACT/fix_shardlow.cpp

@@ -45,7 +45,6 @@
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "npair.h"
 #include "npair_half_bin_newton_ssa.h"
@@ -134,12 +133,8 @@ int FixShardlow::setmask()
 
 void FixShardlow::init()
 {
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->pair   = 0;
-  neighbor->requests[irequest]->fix    = 1;
-  neighbor->requests[irequest]->ghost  = 1;
-  neighbor->requests[irequest]->ssa    = 1;
-  neighbor->requests[irequest]->newton = 1; // SSA requires newton on
+  // SSA requires newton on
+  neighbor->add_request(this, NeighConst::REQ_GHOST|NeighConst::REQ_NEWTON_ON|NeighConst::REQ_SSA);
 }
 
 /* ---------------------------------------------------------------------- */

src/OPENMP/pair_reaxff_omp.cpp

@@ -45,7 +45,6 @@
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "update.h"
 
@@ -127,9 +126,7 @@ void PairReaxFFOMP::init_style()
   // need a half neighbor list w/ Newton off and ghost neighbors
   // built whenever re-neighboring occurs
 
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->newton = 2;
-  neighbor->requests[irequest]->ghost = 1;
+  neighbor->add_request(this, NeighConst::REQ_GHOST | NeighConst::REQ_NEWTON_OFF);
 
   cutmax = MAX3(api->control->nonb_cut, api->control->hbond_cut, api->control->bond_cut);
   if ((cutmax < 2.0*api->control->bond_cut) && (comm->me == 0))

src/REAXFF/fix_qeq_reaxff.cpp

@@ -32,7 +32,6 @@
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "pair.h"
 #include "region.h"
@@ -419,10 +418,7 @@ void FixQEqReaxFF::init()
   // we need a half neighbor list w/ Newton off
   // built whenever re-neighboring occurs
 
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->pair = 0;
-  neighbor->requests[irequest]->fix = 1;
-  neighbor->requests[irequest]->newton = 2;
+  neighbor->add_request(this, NeighConst::REQ_NEWTON_OFF);
 
   init_shielding();
   init_taper();

src/REAXFF/pair_reaxff.cpp

@@ -33,7 +33,6 @@
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "update.h"
 #include "fix_acks2_reaxff.h"
@@ -366,9 +365,7 @@ void PairReaxFF::init_style()
   // need a half neighbor list w/ Newton off and ghost neighbors
   // built whenever re-neighboring occurs
 
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->newton = 2;
-  neighbor->requests[irequest]->ghost = 1;
+  neighbor->add_request(this, NeighConst::REQ_GHOST | NeighConst::REQ_NEWTON_OFF);
 
   cutmax = MAX3(api->control->nonb_cut, api->control->hbond_cut, api->control->bond_cut);
   if ((cutmax < 2.0*api->control->bond_cut) && (comm->me == 0))

src/neigh_request.cpp

@@ -273,6 +273,7 @@ void NeighRequest::apply_flags(int flags)
   if (flags & REQ_OCCASIONAL)  { occasional = 1; }
   if (flags & REQ_RESPA_INOUT) { respainner = respaouter = 1; }
   if (flags & REQ_RESPA_ALL)   { respainner = respamiddle = respaouter = 1; }
+  if (flags & REQ_SSA)         { ssa = 1; }
   // clang-format on
 }
 

src/neighbor.h

@@ -331,6 +331,7 @@ namespace NeighConst {
     REQ_RESPA_ALL = 1 << 6,
     REQ_NEWTON_ON = 1 << 8,
     REQ_NEWTON_OFF = 1 << 9,
+    REQ_SSA = 1 << 10,
   };
 }    // namespace NeighConst