From d27836952aa4a753c931935d4f818c734282b9f7 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 27 Sep 2021 16:12:49 -0500
Subject: [PATCH] Fixed a bug in neighbor.cpp to make special_flag consistent
 between amoeba and hippo (to be 2 instead of 0), that caused missing
 neighbors with hippo

---
 lib/gpu/lal_hippo.cpp      |  4 ++--
 src/AMOEBA/pair_amoeba.cpp | 45 ++------------------------------------
 src/GPU/pair_hippo_gpu.cpp |  2 +-
 src/neighbor.cpp           |  2 ++
 4 files changed, 7 insertions(+), 46 deletions(-)

diff --git a/lib/gpu/lal_hippo.cpp b/lib/gpu/lal_hippo.cpp
index 77bbebbb9a..d31370be73 100644
--- a/lib/gpu/lal_hippo.cpp
+++ b/lib/gpu/lal_hippo.cpp
@@ -430,8 +430,8 @@ int** HippoT::compute_multipole_real(const int ago, const int inum_full,
 
   // leave the answers (forces, energies and virial) on the device,
   //   only copy them back in the last kernel (this one, or polar_real once done)
-  this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
-  this->device->add_ans_object(this->ans);
+  //this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
+  //this->device->add_ans_object(this->ans);
 
   this->hd_balancer.stop_timer();
 
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 59d85814ec..5157739f0e 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -242,47 +242,6 @@ void PairAmoeba::compute(int eflag, int vflag)
     time_induce = time_polar = time_qxfer = 0.0;
   }
 
-  { // DEBUGGING
-  double **x = atom->x;
-  int inum,jnum;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  if (use_ewald) choose(MPOLE_LONG);
-  else choose(MPOLE);
-
-  int i,ii,j,jj;
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    double xi = x[i][0];
-    double yi = x[i][1];
-    double zi = x[i][2];
-
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      double factor_mpole = special_mpole[sbmask15(j)];
-      j &= NEIGHMASK15;
-
-      double xr = x[j][0] - xi;
-      double yr = x[j][1] - yi;
-      double zr = x[j][2] - zi;
-      double r2 = xr*xr + yr*yr + zr*zr;
-      //if (r2 > off2) continue;
-      double r = sqrt(r2);
-      if (i == 0) printf("j = %d: tag = %d; r = %f; factor_mpole = %f\n", j, r, atom->tag[j], factor_mpole);
-    }
-  }
-  
-
-  } // DEBUGGING
-
   double evdwl;
 
   evdwl = 0.0;
@@ -1014,8 +973,8 @@ void PairAmoeba::init_style()
 
   int irequest = neighbor->request(this,instance_me);
   // for DEBUGGING with GPU
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
+  //neighbor->requests[irequest]->half = 0;
+  //neighbor->requests[irequest]->full = 1;
 
   // open debug output files
   // names are hard-coded
diff --git a/src/GPU/pair_hippo_gpu.cpp b/src/GPU/pair_hippo_gpu.cpp
index 4da0056029..1067969c7b 100644
--- a/src/GPU/pair_hippo_gpu.cpp
+++ b/src/GPU/pair_hippo_gpu.cpp
@@ -138,7 +138,7 @@ PairHippoGPU::PairHippoGPU(LAMMPS *lmp) : PairAmoeba(lmp), gpu_mode(GPU_FORCE)
   gpu_multipole_real_ready = true;
   gpu_udirect2b_ready = false;
   gpu_umutual2b_ready = false;
-  gpu_polar_real_ready = false;
+  gpu_polar_real_ready = true;
 
   GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
 }
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 0ee4051d4b..dcb6a21b7c 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -527,6 +527,7 @@ void Neighbor::init()
       int flag=0;
       for (int isub=0; isub < ph->nstyles; ++isub) {
         if (force->pair_match("amoeba",0,isub)
+            || force->pair_match("hippo",0,isub)
             || force->pair_match("coul/wolf",0,isub)
             || force->pair_match("coul/dsf",0,isub)
             || force->pair_match("coul/exclude",0)
@@ -537,6 +538,7 @@ void Neighbor::init()
         special_flag[1] = special_flag[2] = special_flag[3] = 2;
     } else {
       if (force->pair_match("amoeba",0)
+          || force->pair_match("hippo",0)
           || force->pair_match("coul/wolf",0)
           || force->pair_match("coul/dsf",0)
           || force->pair_match("coul/exclude",0)