Merge pull request #522 from akohlmey/tip4p-cleanup-refactor

Refactor and bugfix for some TIP4P pair styles

src/USER-OMP/pair_lj_cut_tip4p_long_omp.cpp

@@ -104,7 +104,7 @@ void PairLJCutTIP4PLongOMP::compute(int eflag, int vflag)
     thr->timer(Timer::START);
     ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
 
-  if (!ncoultablebits) {
+  if (ncoultablebits) {
     if (evflag) {
       if (eflag) {
         if (vflag) eval<1,1,1,1>(ifrom, ito, thr);
@@ -156,6 +156,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
   dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
   const double * _noalias const q = atom->q;
   const int * _noalias const type = atom->type;
+  const tagint * _noalias const tag = atom->tag;
   const int nlocal = atom->nlocal;
   const double * _noalias const special_coul = force->special_coul;
   const double * _noalias const special_lj = force->special_lj;
@@ -187,8 +188,8 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
     // will be the same, there is no race condition.
     if (itype == typeO) {
       if (hneigh_thr[i].a < 0) {
-        iH1 = atom->map(atom->tag[i] + 1);
-        iH2 = atom->map(atom->tag[i] + 2);
+        iH1 = atom->map(tag[i] + 1);
+        iH2 = atom->map(tag[i] + 2);
         if (iH1 == -1 || iH2 == -1)
           error->one(FLERR,"TIP4P hydrogen is missing");
         if (atom->type[iH1] != typeH || atom->type[iH2] != typeH)
@@ -267,8 +268,8 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
 
           if (jtype == typeO) {
             if (hneigh_thr[j].a < 0) {
-              jH1 = atom->map(atom->tag[j] + 1);
-              jH2 = atom->map(atom->tag[j] + 2);
+              jH1 = atom->map(tag[j] + 1);
+              jH2 = atom->map(tag[j] + 2);
               if (jH1 == -1 || jH2 == -1)
                 error->one(FLERR,"TIP4P hydrogen is missing");
               if (atom->type[jH1] != typeH || atom->type[jH2] != typeH)
@@ -301,7 +302,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
 
         if (rsq < cut_coulsq) {
           r2inv = 1 / rsq;
-          if (CTABLE || rsq <= tabinnersq) {
+          if (!CTABLE || rsq <= tabinnersq) {
             r = sqrt(rsq);
             grij = g_ewald * r;
             expm2 = exp(-grij*grij);
@@ -337,7 +338,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
           // virial = sum(r x F) where each water's atoms are near xi and xj
           // vlist stores 2,4,6 atoms whose forces contribute to virial
 
-          if (EVFLAG) {
+          if (VFLAG) {
             n = 0;
             key = 0;
           }
@@ -354,11 +355,11 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
               v[3] = x[i].x * dely * cforce;
               v[4] = x[i].x * delz * cforce;
               v[5] = x[i].y * delz * cforce;
+              vlist[n++] = i;
             }
-            if (EVFLAG) vlist[n++] = i;
 
           } else {
-            if (EVFLAG) key++;
+            if (VFLAG) key++;
 
             fdx = delx*cforce;
             fdy = dely*cforce;
@@ -393,8 +394,6 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
               v[3] = x[i].x*fOy + xH1.x*fHy + xH2.x*fHy;
               v[4] = x[i].x*fOz + xH1.x*fHz + xH2.x*fHz;
               v[5] = x[i].y*fOz + xH1.y*fHz + xH2.y*fHz;
-            }
-            if (EVFLAG) {
               vlist[n++] = i;
               vlist[n++] = iH1;
               vlist[n++] = iH2;
@@ -413,11 +412,11 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
               v[3] -= x[j].x * dely * cforce;
               v[4] -= x[j].x * delz * cforce;
               v[5] -= x[j].y * delz * cforce;
+              vlist[n++] = j;
             }
-            if (EVFLAG) vlist[n++] = j;
 
           } else {
-            if (EVFLAG) key += 2;
+            if (VFLAG) key += 2;
 
             fdx = -delx*cforce;
             fdy = -dely*cforce;
@@ -452,8 +451,6 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
               v[3] += x[j].x*fOy + xH1.x*fHy + xH2.x*fHy;
               v[4] += x[j].x*fOz + xH1.x*fHz + xH2.x*fHz;
               v[5] += x[j].y*fOz + xH1.y*fHz + xH2.y*fHz;
-            }
-            if (EVFLAG) {
               vlist[n++] = j;
               vlist[n++] = jH1;
               vlist[n++] = jH2;
@@ -461,7 +458,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
           }
 
           if (EFLAG) {
-            if (CTABLE || rsq <= tabinnersq)
+            if (!CTABLE || rsq <= tabinnersq)
               ecoul = prefactor*erfc;
             else {
               table = etable[itable] + fraction*detable[itable];