git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7804 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-CG-CMM/pair_lj_sdk_coul_long.cpp

@@ -118,8 +118,6 @@ void PairLJSDKCoulLong::eval()
   double r,rsq,r2inv,forcecoul,forcelj,factor_coul,factor_lj;
   double grij,expm2,prefactor,t,erfc;
 
-  evdwl = ecoul = 0.0;
-
   const double * const * const x = atom->x;
   double * const * const f = atom->f;
   const double * const q = atom->q;
@@ -151,6 +149,8 @@ void PairLJSDKCoulLong::eval()
     const int jnum = numneigh[i];
 
     for (jj = 0; jj < jnum; jj++) {
+      forcecoul = forcelj = evdwl = ecoul = 0.0;
+
       j = jlist[jj];
       factor_lj = special_lj[sbmask(j)];
       factor_coul = special_coul[sbmask(j)];
@@ -175,7 +175,13 @@ void PairLJSDKCoulLong::eval()
 	    erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
 	    prefactor = qqrd2e * qtmp*q[j]/r;
 	    forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-	    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+	    if (EFLAG)
+	      ecoul = prefactor*erfc;
+	    if (factor_coul < 1.0) {
+	      forcecoul -= (1.0-factor_coul)*prefactor;
+	      if (EFLAG)
+		ecoul -= (1.0-factor_coul)*prefactor;
+	    }
 	  } else {
 	    union_int_float_t rsq_lookup;
 	    rsq_lookup.f = rsq;
@@ -184,15 +190,16 @@ void PairLJSDKCoulLong::eval()
 	    fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
 	    table = ftable[itable] + fraction*dftable[itable];
 	    forcecoul = qtmp*q[j] * table;
+	    if (EFLAG)
+	      ecoul = qtmp*q[j] * table;
 	    if (factor_coul < 1.0) {
 	      table = ctable[itable] + fraction*dctable[itable];
 	      prefactor = qtmp*q[j] * table;
 	      forcecoul -= (1.0-factor_coul)*prefactor;
+	      if (EFLAG)
+		ecoul -= (1.0-factor_coul)*prefactor;
 	    }
 	  }
-	} else {
-	  forcecoul = 0.0;
-	  ecoul = 0.0;
 	}
 
 	if (rsq < cut_ljsq[itype][jtype]) {
@@ -205,7 +212,7 @@ void PairLJSDKCoulLong::eval()
 	    if (EFLAG)
 	      evdwl = r4inv*(lj3[itype][jtype]*r4inv*r4inv
 			     - lj4[itype][jtype]) - offset[itype][jtype];
-	  
+
 	  } else if (ljt == LJ9_6) {
 	    const double r3inv = r2inv*sqrt(r2inv);
 	    const double r6inv = r3inv*r3inv;
@@ -223,12 +230,12 @@ void PairLJSDKCoulLong::eval()
 	      evdwl = r6inv*(lj3[itype][jtype]*r6inv
 			     - lj4[itype][jtype]) - offset[itype][jtype];
 	  }
-	} else {
+	  forcelj *= factor_lj;
-	  forcelj=0.0;
+	  if (EFLAG)
-	  evdwl = 0.0;
+	    evdwl *= factor_lj;
 	}
 
-	fpair = (forcecoul + factor_lj*forcelj) * r2inv;
+	fpair = (forcecoul + forcelj) * r2inv;
 
 	fxtmp += delx*fpair;
 	fytmp += dely*fpair;
@@ -239,24 +246,9 @@ void PairLJSDKCoulLong::eval()
 	  f[j][2] -= delz*fpair;
 	}
 
-	if (EFLAG) {
-	  if (rsq < cut_coulsq) {
-	    if (!ncoultablebits || rsq <= tabinnersq)
-	      ecoul = prefactor*erfc;
-	    else {
-	      table = etable[itable] + fraction*detable[itable];
-	      ecoul = qtmp*q[j] * table;
-	    }
-	    if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
-	  } else ecoul = 0.0;
-
-	  if (rsq < cut_ljsq[itype][jtype]) {
-	    evdwl *= factor_lj;
-	  } else evdwl = 0.0;
-	}
-
 	if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,
-			       evdwl,ecoul,fpair,delx,dely,delz);
+			   evdwl,ecoul,fpair,delx,dely,delz);
+
       }
     }
     f[i][0] += fxtmp;
@@ -662,6 +654,8 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype,
   double fraction,table,forcecoul,forcelj,phicoul,philj;
   int itable;
 
+  forcecoul = forcelj = phicoul = philj = 0.0;
+
   r2inv = 1.0/rsq;
   if (rsq < cut_coulsq) {
     if (!ncoultablebits || rsq <= tabinnersq) {
@@ -672,7 +666,11 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype,
       erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
       prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r;
       forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-      if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+      phicoul = prefactor*erfc;
+      if (factor_coul < 1.0) {
+	forcecoul -= (1.0-factor_coul)*prefactor;
+	phicoul -= (1.0-factor_coul)*prefactor;
+      }
     } else {
       union_int_float_t rsq_lookup_single;
       rsq_lookup_single.f = rsq;
@@ -681,13 +679,16 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype,
       fraction = (rsq_lookup_single.f - rtable[itable]) * drtable[itable];
       table = ftable[itable] + fraction*dftable[itable];
       forcecoul = atom->q[i]*atom->q[j] * table;
+      table = etable[itable] + fraction*detable[itable];
+      phicoul = atom->q[i]*atom->q[j] * table;
       if (factor_coul < 1.0) {
 	table = ctable[itable] + fraction*dctable[itable];
 	prefactor = atom->q[i]*atom->q[j] * table;
 	forcecoul -= (1.0-factor_coul)*prefactor;
+	phicoul -= (1.0-factor_coul)*prefactor;
       }
     }
-  } else forcecoul = 0.0;
+  }
 
   if (rsq < cut_ljsq[itype][jtype]) {
     const int ljt = lj_type[itype][jtype];
@@ -698,30 +699,15 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype,
     const double ratio = sigma[itype][jtype]/sqrt(rsq);
     const double eps = epsilon[itype][jtype];
 
-    fforce = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1) 
+    forcelj = factor_lj * ljpref*eps * (ljpow1*pow(ratio,ljpow1) 
 			  - ljpow2*pow(ratio,ljpow2))/rsq;
     philj = factor_lj * (ljpref*eps * (pow(ratio,ljpow1) - pow(ratio,ljpow2))
 			 - offset[itype][jtype]);
-  } else fforce=0.0;
-
-  fforce = (forcecoul + factor_lj*forcelj) * r2inv;
-
-  double eng = 0.0;
-  if (rsq < cut_coulsq) {
-    if (!ncoultablebits || rsq <= tabinnersq)
-      phicoul = prefactor*erfc;
-    else {
-      table = etable[itable] + fraction*detable[itable];
-      phicoul = atom->q[i]*atom->q[j] * table;
-    }
-    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
-    eng += phicoul;
   }
 
-  if (rsq < cut_ljsq[itype][jtype])
+  fforce = (forcecoul + forcelj) * r2inv;
-    eng += philj;
 
-  return eng;
+  return phicoul + philj;
 }
 
 /* ---------------------------------------------------------------------- */

src/USER-CUDA/fix_npt_cuda.cpp

@@ -21,10 +21,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace FixConstCuda;
-using namespace FixConst;
-using namespace FixConstCuda;
-using namespace FixConstCuda;
-using namespace FixConstCuda;
 
 /* ---------------------------------------------------------------------- */
 

src/USER-CUDA/fix_nvt_cuda.cpp

@@ -22,10 +22,6 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace FixConstCuda;
-using namespace FixConst;
-using namespace FixConstCuda;
-using namespace FixConstCuda;
-using namespace FixConstCuda;
 
 /* ---------------------------------------------------------------------- */
 

src/USER-CUDA/fix_shake_cuda.cpp

@@ -2450,7 +2450,7 @@ int FixShakeCuda::unpack_exchange(int nlocal, double *buf)
    prediction portion is different than Verlet
    rRESPA updating of atom coords is done with full v, but only portions of f
 ------------------------------------------------------------------------- */
-/*
+#if 0
 void FixShakeCuda::post_force_respa(int vflag, int ilevel, int iloop)
 {
   // call stats only on outermost level
@@ -2529,6 +2529,7 @@ void FixShakeCuda::post_force_respa(int vflag, int ilevel, int iloop)
     else shake3angle(m);
   }
 }
+#endif
 
 /* ---------------------------------------------------------------------- */
 

src/USER-CUDA/pair_born_coul_long_cuda.cpp

@@ -154,7 +154,7 @@ void PairBornCoulLongCuda::init_style()
   cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
   
 
-  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
+  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the usage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
 }
 
 void PairBornCoulLongCuda::init_list(int id, NeighList *ptr)

src/USER-CUDA/pair_buck_coul_cut_cuda.cpp

@@ -141,7 +141,7 @@ void PairBuckCoulCutCuda::init_style()
   
    cuda->shared_data.pair.cut_coulsq_global=cut_coul_global * cut_coul_global;
 
-  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
+  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the usage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
 }
 
 void PairBuckCoulCutCuda::init_list(int id, NeighList *ptr)

src/USER-CUDA/pair_buck_coul_long_cuda.cpp

@@ -152,7 +152,7 @@ void PairBuckCoulLongCuda::init_style()
   cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
   
 
-  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
+  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the usage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
 }
 
 void PairBuckCoulLongCuda::init_list(int id, NeighList *ptr)

src/USER-CUDA/pair_buck_cuda.cpp

@@ -137,7 +137,7 @@ void PairBuckCuda::init_style()
   cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
   
 
-  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
+  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the usage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
 }
 
 void PairBuckCuda::init_list(int id, NeighList *ptr)

src/USER-CUDA/pair_lj_charmm_coul_long_cuda.cpp

@@ -168,7 +168,7 @@ void PairLJCharmmCoulLongCuda::init_style()
   cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
   
 
-  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
+  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the usage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
 }
 
 void PairLJCharmmCoulLongCuda::init_list(int id, NeighList *ptr)

src/USER-CUDA/pair_lj_class2_coul_long_cuda.cpp

@@ -149,7 +149,7 @@ void PairLJClass2CoulLongCuda::init_style()
   cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
   
 
-  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
+  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the usage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
 }
 
 void PairLJClass2CoulLongCuda::init_list(int id, NeighList *ptr)

src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp

@@ -187,7 +187,7 @@ void PairLJCutCoulLongCuda::init_style()
   cuda->shared_data.pppm.qqrd2e=force->qqrd2e;
   
 
-  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the useage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
+  if(ncoultablebits) error->warning(FLERR,"# CUDA: You asked for the usage of Coulomb Tables. This is not supported in CUDA Pair forces. Setting is ignored.\n");
 }
 
 void PairLJCutCoulLongCuda::init_list(int id, NeighList *ptr)

src/USER-MISC/pair_meam_spline.h

@@ -77,8 +77,8 @@ class PairMEAMSpline : public Pair
 {
 public:
 	PairMEAMSpline(class LAMMPS *);
-	~PairMEAMSpline();
+	virtual ~PairMEAMSpline();
-	void compute(int, int);
+	virtual void compute(int, int);
 	void settings(int, char **);
 	void coeff(int, char **);
 	void init_style();
@@ -91,7 +91,7 @@ public:
 	void unpack_reverse_comm(int, int *, double *);
 	double memory_usage();
 
-private:
+protected:
   char **elements;              // names of unique elements
   int *map;                     // mapping from atom types to elements
   int nelements;                // # of unique elements
@@ -100,7 +100,7 @@ private:
 	public:
 
 		/// Default constructor.
-		SplineFunction() : N(0), X(NULL), Xs(NULL), Y(NULL), Y2(NULL), Ydelta(NULL) {}
+		SplineFunction() : X(NULL), Xs(NULL), Y(NULL), Y2(NULL), Ydelta(NULL), N(0) {}
 
 		/// Destructor.
 		~SplineFunction() {

src/USER-OMP/Install.sh

@@ -24,7 +24,8 @@ done
 if (test $1 = 1) then
 
   if (test -e ../Makefile.package) then
-    sed -i -e 's|^PKG_INC =[ \t]*|&-DLMP_USER_OMP |' ../Makefile.package
+    sed -i -e 's/[ \t]*[^ \t=]*OMP[^ \t]*[ \t]*//g' \
+    	-e 's|^PKG_INC =[ \t]*|&-DLMP_USER_OMP |' ../Makefile.package
   fi
 
   # force rebuild of files with LMP_USER_OMP switch
@@ -37,7 +38,7 @@ if (test $1 = 1) then
 elif (test $1 = 0) then
 
   if (test -e ../Makefile.package) then
-    sed -i -e 's/[^ \t]*OMP[^ \t]* //g' ../Makefile.package
+    sed -i -e 's/[ \t=]*[^ \t]*OMP[^ \t]*[ \t]*//g' ../Makefile.package
   fi
 
   # force rebuild of files with LMP_USER_OMP switch

src/USER-OMP/fix_omp.cpp

@@ -40,13 +40,14 @@
 #include <stdlib.h>
 #include <stdio.h>
 
+#include "suffix.h"
+
 #if defined(LMP_USER_CUDA)
 #include "cuda_modify_flags.h"
 #endif
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
-using namespace FixConst;
 #if defined(LMP_USER_CUDA)
 using namespace FixConstCuda;
 #endif
@@ -63,7 +64,8 @@ static int get_tid()
 /* ---------------------------------------------------------------------- */
 
 FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg) :  Fix(lmp, narg, arg),
-  thr(NULL), last_omp_style(NULL), _nthr(-1), _neighbor(true), _newton(false)
+              thr(NULL), last_omp_style(NULL), last_pair_hybrid(NULL),
+              _nthr(-1), _neighbor(true), _newton(false)
 {
   if ((narg < 4) || (narg > 6)) error->all(FLERR,"Illegal fix OMP command");
   if (strcmp(arg[1],"all") != 0) error->all(FLERR,"Illegal fix OMP command");
@@ -192,8 +194,10 @@ void FixOMP::init()
     error->all(FLERR,"Cannot use r-RESPA with /omp styles");
 
   int check_hybrid;
+  last_pair_hybrid = NULL;
   last_omp_style = NULL;
   char *last_omp_name = NULL;
+  char *last_hybrid_name = NULL;
 
 // determine which is the last force style with OpenMP
 // support as this is the one that has to reduce the forces
@@ -220,13 +224,21 @@ void FixOMP::init()
       char *suffix = style->keywords[i] + len - 4;			\
       if (strcmp(suffix,"/omp") == 0) {					\
 	last_omp_name = force->name ## _style;				\
-	last_omp_style = (void *) force->name;				\
+	last_omp_style = style->styles[i];				\
       }									\
     }									\
   }
 
   CheckStyleForOMP(pair);
-  CheckHybridForOMP(pair,Pair);
+  if (check_hybrid) {
+    PairHybrid *style = (PairHybrid *) force->pair;
+    for (int i=0; i < style->nstyles; i++) {
+      if (style->styles[i]->suffix_flag & Suffix::OMP) {
+	last_pair_hybrid = style->styles[i];
+	last_omp_name = style->keywords[i];
+      }
+    }
+  }
 
   CheckStyleForOMP(bond);
   CheckHybridForOMP(bond,Bond);

src/USER-OMP/fix_omp.h

@@ -50,8 +50,10 @@ class FixOMP : public Fix {
 
  protected:
   ThrData **thr;
-  void *last_omp_style; // pointer to the style that needs
+  void *last_omp_style;    // pointer to the style that needs
-						// to do the force reduction
+                           // to do the general force reduction
+  void *last_pair_hybrid;  // pointer to the pair style that needs
+                           // to call virial_fdot_compute()
   
  public:
   bool get_neighbor() const {return _neighbor;};

src/USER-OMP/neigh_derive_omp.cpp

@@ -56,14 +56,14 @@ void Neighbor::half_from_full_no_newton_omp(NeighList *list)
 
   for (ii = ifrom; ii < ito; ii++) {
 
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
     if (pgsize - npnt < oneatom) {
       npnt = 0;
       npage += nthreads;
       // only one thread at a time may check whether we 
       // need new neighbor list pages and then add to them.
-#if defined(_OPENMP)
-#pragma omp critical
-#endif
       if (npage >= list->maxpage) list->add_pages(nthreads);
     }
 
@@ -132,14 +132,14 @@ void Neighbor::half_from_full_newton_omp(NeighList *list)
 
   for (ii = ifrom; ii < ito; ii++) {
 
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
     if (pgsize - npnt < oneatom) {
       npnt = 0;
       npage += nthreads;
       // only one thread at a time may check  whether we
       // need new neighbor list pages and then add to them.
-#if defined(_OPENMP)
-#pragma omp critical
-#endif
       if (npage >= list->maxpage) list->add_pages(nthreads);
     }
 

src/USER-OMP/pair_adp_omp.cpp

@@ -23,6 +23,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -30,6 +31,7 @@ using namespace LAMMPS_NS;
 PairADPOMP::PairADPOMP(LAMMPS *lmp) :
   PairADP(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_airebo_omp.cpp

@@ -26,6 +26,7 @@
 #include <omp.h>
 #endif
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define TOL 1.0e-9
@@ -35,6 +36,7 @@ using namespace LAMMPS_NS;
 PairAIREBOOMP::PairAIREBOOMP(LAMMPS *lmp) :
   PairAIREBO(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_born_coul_long_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -35,6 +36,7 @@ using namespace LAMMPS_NS;
 PairBornCoulLongOMP::PairBornCoulLongOMP(LAMMPS *lmp) :
   PairBornCoulLong(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_born_coul_wolf_omp.cpp

@@ -21,6 +21,7 @@
 #include "neigh_list.h"
 #include "math_const.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -29,6 +30,7 @@ using namespace MathConst;
 PairBornCoulWolfOMP::PairBornCoulWolfOMP(LAMMPS *lmp) :
   PairBornCoulWolf(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_born_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairBornOMP::PairBornOMP(LAMMPS *lmp) :
   PairBorn(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_brownian_omp.cpp

@@ -23,6 +23,7 @@
 #include "random_mars.h"
 #include "math_const.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -33,6 +34,7 @@ using namespace MathConst;
 PairBrownianOMP::PairBrownianOMP(LAMMPS *lmp) :
   PairBrownian(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   random_thr = NULL;
 }

src/USER-OMP/pair_brownian_poly_omp.cpp

@@ -23,6 +23,7 @@
 #include "random_mars.h"
 #include "math_const.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -33,6 +34,7 @@ using namespace MathConst;
 PairBrownianPolyOMP::PairBrownianPolyOMP(LAMMPS *lmp) :
   PairBrownianPoly(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   random_thr = NULL;
 }

src/USER-OMP/pair_buck_coul_cut_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairBuckCoulCutOMP::PairBuckCoulCutOMP(LAMMPS *lmp) :
   PairBuckCoulCut(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_buck_coul_long_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -35,6 +36,7 @@ using namespace LAMMPS_NS;
 PairBuckCoulLongOMP::PairBuckCoulLongOMP(LAMMPS *lmp) :
   PairBuckCoulLong(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_buck_coul_omp.cpp

@@ -21,6 +21,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -36,6 +37,7 @@ using namespace LAMMPS_NS;
 PairBuckCoulOMP::PairBuckCoulOMP(LAMMPS *lmp) :
   PairBuckCoul(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_buck_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairBuckOMP::PairBuckOMP(LAMMPS *lmp) :
   PairBuck(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_cdeam_omp.cpp

@@ -24,6 +24,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 // This is for debugging purposes. The ASSERT() macro is used in the code to check
@@ -46,6 +47,7 @@ using namespace LAMMPS_NS;
 PairCDEAMOMP::PairCDEAMOMP(LAMMPS *lmp, int _cdeamVersion) :
   PairEAM(lmp), PairCDEAM(lmp,_cdeamVersion), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_colloid_omp.cpp

@@ -21,6 +21,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -28,6 +29,7 @@ using namespace LAMMPS_NS;
 PairColloidOMP::PairColloidOMP(LAMMPS *lmp) :
   PairColloid(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_comb_omp.cpp

@@ -22,6 +22,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define MAXNEIGH 24
@@ -31,6 +32,7 @@ using namespace LAMMPS_NS;
 PairCombOMP::PairCombOMP(LAMMPS *lmp) :
   PairComb(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_coul_cut_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairCoulCutOMP::PairCoulCutOMP(LAMMPS *lmp) :
   PairCoulCut(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_coul_debye_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairCoulDebyeOMP::PairCoulDebyeOMP(LAMMPS *lmp) :
   PairCoulDebye(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_coul_diel_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairCoulDielOMP::PairCoulDielOMP(LAMMPS *lmp) :
   PairCoulDiel(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_coul_long_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -35,6 +36,7 @@ using namespace LAMMPS_NS;
 PairCoulLongOMP::PairCoulLongOMP(LAMMPS *lmp) :
   PairCoulLong(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_coul_wolf_omp.cpp

@@ -21,6 +21,7 @@
 #include "neigh_list.h"
 #include "math_const.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -29,6 +30,7 @@ using namespace MathConst;
 PairCoulWolfOMP::PairCoulWolfOMP(LAMMPS *lmp) :
   PairCoulWolf(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_dipole_cut_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairDipoleCutOMP::PairDipoleCutOMP(LAMMPS *lmp) :
   PairDipoleCut(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_dipole_sf_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairDipoleSFOMP::PairDipoleSFOMP(LAMMPS *lmp) :
   PairDipoleSF(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_dpd_omp.cpp

@@ -22,6 +22,7 @@
 #include "update.h"
 #include "random_mars.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EPSILON 1.0e-10
@@ -31,6 +32,7 @@ using namespace LAMMPS_NS;
 PairDPDOMP::PairDPDOMP(LAMMPS *lmp) :
   PairDPD(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   random_thr = NULL;
 }

src/USER-OMP/pair_dpd_tstat_omp.cpp

@@ -22,6 +22,7 @@
 #include "update.h"
 #include "random_mars.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EPSILON 1.0e-10
@@ -31,6 +32,7 @@ using namespace LAMMPS_NS;
 PairDPDTstatOMP::PairDPDTstatOMP(LAMMPS *lmp) :
   PairDPDTstat(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   random_thr = NULL;
 }

src/USER-OMP/pair_eam_omp.cpp

@@ -23,6 +23,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -30,6 +31,7 @@ using namespace LAMMPS_NS;
 PairEAMOMP::PairEAMOMP(LAMMPS *lmp) :
   PairEAM(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_edip_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairEDIPOMP::PairEDIPOMP(LAMMPS *lmp) :
   PairEDIP(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_eim_omp.cpp

@@ -23,6 +23,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -30,6 +31,7 @@ using namespace LAMMPS_NS;
 PairEIMOMP::PairEIMOMP(LAMMPS *lmp) :
   PairEIM(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_gauss_cut_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairGaussCutOMP::PairGaussCutOMP(LAMMPS *lmp) :
   PairGaussCut(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_gauss_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EPSILON 1.0e-10
@@ -28,6 +29,7 @@ using namespace LAMMPS_NS;
 PairGaussOMP::PairGaussOMP(LAMMPS *lmp) :
   PairGauss(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_gayberne_omp.cpp

@@ -22,6 +22,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -29,6 +30,7 @@ using namespace LAMMPS_NS;
 PairGayBerneOMP::PairGayBerneOMP(LAMMPS *lmp) :
   PairGayBerne(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_gran_hertz_history_omp.cpp

@@ -21,6 +21,7 @@
 #include "neigh_list.h"
 #include "update.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -28,6 +29,7 @@ using namespace LAMMPS_NS;
 PairGranHertzHistoryOMP::PairGranHertzHistoryOMP(LAMMPS *lmp) :
   PairGranHertzHistory(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_gran_hooke_history_omp.cpp

@@ -23,6 +23,7 @@
 
 #include "string.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -30,6 +31,7 @@ using namespace LAMMPS_NS;
 PairGranHookeHistoryOMP::PairGranHookeHistoryOMP(LAMMPS *lmp) :
   PairGranHookeHistory(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   // trigger use of OpenMP version of FixShearHistory
   suffix = new char[4];

src/USER-OMP/pair_gran_hooke_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairGranHookeOMP::PairGranHookeOMP(LAMMPS *lmp) :
   PairGranHooke(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp

@@ -23,6 +23,7 @@
 
 #include "math_const.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -33,6 +34,7 @@ using namespace MathConst;
 PairHbondDreidingLJOMP::PairHbondDreidingLJOMP(LAMMPS *lmp) :
   PairHbondDreidingLJ(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   hbcount_thr = hbeng_thr = NULL;
 }
@@ -41,7 +43,6 @@ PairHbondDreidingLJOMP::PairHbondDreidingLJOMP(LAMMPS *lmp) :
 
 PairHbondDreidingLJOMP::~PairHbondDreidingLJOMP()
 {
-  respa_enable = 0;
   if (hbcount_thr) {
     delete[] hbcount_thr;
     delete[] hbeng_thr;

src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp

@@ -23,6 +23,7 @@
 
 #include "math_const.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -33,6 +34,7 @@ using namespace MathConst;
 PairHbondDreidingMorseOMP::PairHbondDreidingMorseOMP(LAMMPS *lmp) :
   PairHbondDreidingMorse(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   hbcount_thr = hbeng_thr = NULL;
 }
@@ -41,7 +43,6 @@ PairHbondDreidingMorseOMP::PairHbondDreidingMorseOMP(LAMMPS *lmp) :
 
 PairHbondDreidingMorseOMP::~PairHbondDreidingMorseOMP()
 {
-  respa_enable = 0;
   if (hbcount_thr) {
     delete[] hbcount_thr;
     delete[] hbeng_thr;

src/USER-OMP/pair_line_lj_omp.cpp

@@ -26,6 +26,7 @@
 
 #include <string.h>
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -33,6 +34,7 @@ using namespace LAMMPS_NS;
 PairLineLJOMP::PairLineLJOMP(LAMMPS *lmp) :
   PairLineLJ(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj96_cut_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJ96CutOMP::PairLJ96CutOMP(LAMMPS *lmp) :
   PairLJ96Cut(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJCharmmCoulCharmmImplicitOMP::PairLJCharmmCoulCharmmImplicitOMP(LAMMPS *lmp) :
   PairLJCharmmCoulCharmmImplicit(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_charmm_coul_charmm_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJCharmmCoulCharmmOMP::PairLJCharmmCoulCharmmOMP(LAMMPS *lmp) :
   PairLJCharmmCoulCharmm(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_charmm_coul_long_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -35,6 +36,7 @@ using namespace LAMMPS_NS;
 PairLJCharmmCoulLongOMP::PairLJCharmmCoulLongOMP(LAMMPS *lmp) :
   PairLJCharmmCoulLong(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_charmm_coul_pppm_omp.cpp

@@ -25,6 +25,7 @@
 
 #include <string.h>
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -40,9 +41,10 @@ using namespace LAMMPS_NS;
 PairLJCharmmCoulPPPMOMP::PairLJCharmmCoulPPPMOMP(LAMMPS *lmp) :
   PairLJCharmmCoulLong(lmp), ThrOMP(lmp, THR_PAIR|THR_PROXY)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   nproxy=1;
-  
+
   kspace = NULL;
 }
 

src/USER-OMP/pair_lj_class2_coul_cut_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJClass2CoulCutOMP::PairLJClass2CoulCutOMP(LAMMPS *lmp) :
   PairLJClass2CoulCut(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_class2_coul_long_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -35,6 +36,7 @@ using namespace LAMMPS_NS;
 PairLJClass2CoulLongOMP::PairLJClass2CoulLongOMP(LAMMPS *lmp) :
   PairLJClass2CoulLong(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_class2_coul_pppm_omp.cpp

@@ -25,6 +25,7 @@
 
 #include <string.h>
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -40,9 +41,10 @@ using namespace LAMMPS_NS;
 PairLJClass2CoulPPPMOMP::PairLJClass2CoulPPPMOMP(LAMMPS *lmp) :
   PairLJClass2CoulLong(lmp), ThrOMP(lmp, THR_PAIR|THR_PROXY)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   nproxy=1;
-  
+
   kspace = NULL;
 }
 

src/USER-OMP/pair_lj_class2_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJClass2OMP::PairLJClass2OMP(LAMMPS *lmp) :
   PairLJClass2(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_coul_omp.cpp

@@ -21,6 +21,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -36,6 +37,7 @@ using namespace LAMMPS_NS;
 PairLJCoulOMP::PairLJCoulOMP(LAMMPS *lmp) :
   PairLJCoul(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_cubic_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace PairLJCubicConstants;
 
@@ -28,6 +29,7 @@ using namespace PairLJCubicConstants;
 PairLJCubicOMP::PairLJCubicOMP(LAMMPS *lmp) :
   PairLJCubic(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_cut_coul_cut_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJCutCoulCutOMP::PairLJCutCoulCutOMP(LAMMPS *lmp) :
   PairLJCutCoulCut(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_cut_coul_debye_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJCutCoulDebyeOMP::PairLJCutCoulDebyeOMP(LAMMPS *lmp) :
   PairLJCutCoulDebye(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_cut_coul_long_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -35,6 +36,7 @@ using namespace LAMMPS_NS;
 PairLJCutCoulLongOMP::PairLJCutCoulLongOMP(LAMMPS *lmp) :
   PairLJCutCoulLong(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.cpp

@@ -23,6 +23,7 @@
 #include "memory.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -38,6 +39,7 @@ using namespace LAMMPS_NS;
 PairLJCutCoulLongTIP4POMP::PairLJCutCoulLongTIP4POMP(LAMMPS *lmp) :
   PairLJCutCoulLongTIP4P(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 
   // for caching m-shift corrected positions

src/USER-OMP/pair_lj_cut_coul_pppm_omp.cpp

@@ -25,6 +25,7 @@
 
 #include <string.h>
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -40,9 +41,10 @@ using namespace LAMMPS_NS;
 PairLJCutCoulPPPMOMP::PairLJCutCoulPPPMOMP(LAMMPS *lmp) :
   PairLJCutCoulLong(lmp), ThrOMP(lmp, THR_PAIR|THR_PROXY)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   nproxy=1;
-  
+
   kspace = NULL;
 }
 

src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.cpp

@@ -27,6 +27,7 @@
 
 #include <string.h>
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 #define EWALD_F   1.12837917
@@ -42,6 +43,7 @@ using namespace LAMMPS_NS;
 PairLJCutCoulPPPMTIP4POMP::PairLJCutCoulPPPMTIP4POMP(LAMMPS *lmp) :
   PairLJCutCoulLongTIP4P(lmp), ThrOMP(lmp, THR_PAIR|THR_PROXY)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
   nproxy=1;
   

src/USER-OMP/pair_lj_cut_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJCutOMP::PairLJCutOMP(LAMMPS *lmp) :
   PairLJCut(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_expand_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJExpandOMP::PairLJExpandOMP(LAMMPS *lmp) :
   PairLJExpand(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_gromacs_coul_gromacs_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJGromacsCoulGromacsOMP::PairLJGromacsCoulGromacsOMP(LAMMPS *lmp) :
   PairLJGromacsCoulGromacs(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_gromacs_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJGromacsOMP::PairLJGromacsOMP(LAMMPS *lmp) :
   PairLJGromacs(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_sdk_coul_long_omp.cpp

@@ -22,6 +22,7 @@
 
 #include "lj_sdk_common.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace LJSDKParms;
 
@@ -38,6 +39,7 @@ using namespace LJSDKParms;
 PairLJSDKCoulLongOMP::PairLJSDKCoulLongOMP(LAMMPS *lmp) :
   PairLJSDKCoulLong(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 
@@ -91,8 +93,6 @@ void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
   double r,rsq,r2inv,forcecoul,forcelj,factor_coul,factor_lj;
   double grij,expm2,prefactor,t,erfc;
 
-  evdwl = ecoul = 0.0;
-
   const double * const * const x = atom->x;
   double * const * const f = thr->get_f();
   const double * const q = atom->q;
@@ -123,6 +123,8 @@ void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
     const int jnum = numneigh[i];
 
     for (jj = 0; jj < jnum; jj++) {
+      forcecoul = forcelj = evdwl = ecoul = 0.0;
+
       j = jlist[jj];
       factor_lj = special_lj[sbmask(j)];
       factor_coul = special_coul[sbmask(j)];
@@ -147,7 +149,13 @@ void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
 	    erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
 	    prefactor = qqrd2e * qtmp*q[j]/r;
 	    forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
-	    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+	    if (EFLAG)
+	      ecoul = prefactor*erfc;
+	    if (factor_coul < 1.0) {
+	      forcecoul -= (1.0-factor_coul)*prefactor;
+	      if (EFLAG)
+		ecoul -= (1.0-factor_coul)*prefactor;
+	    }
 	  } else {
 	    union_int_float_t rsq_lookup;
 	    rsq_lookup.f = rsq;
@@ -156,15 +164,16 @@ void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
 	    fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
 	    table = ftable[itable] + fraction*dftable[itable];
 	    forcecoul = qtmp*q[j] * table;
+	    if (EFLAG)
+	      ecoul = qtmp*q[j] * table;
 	    if (factor_coul < 1.0) {
 	      table = ctable[itable] + fraction*dctable[itable];
 	      prefactor = qtmp*q[j] * table;
 	      forcecoul -= (1.0-factor_coul)*prefactor;
+	      if (EFLAG)
+		ecoul -= (1.0-factor_coul)*prefactor;
 	    }
 	  }
-	} else {
-	  forcecoul = 0.0;
-	  ecoul = 0.0;
 	}
 
 	if (rsq < cut_ljsq[itype][jtype]) {
@@ -177,7 +186,7 @@ void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
 	    if (EFLAG)
 	      evdwl = r4inv*(lj3[itype][jtype]*r4inv*r4inv
 			     - lj4[itype][jtype]) - offset[itype][jtype];
-	  
+
 	  } else if (ljt == LJ9_6) {
 	    const double r3inv = r2inv*sqrt(r2inv);
 	    const double r6inv = r3inv*r3inv;
@@ -195,12 +204,12 @@ void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
 	      evdwl = r6inv*(lj3[itype][jtype]*r6inv
 			     - lj4[itype][jtype]) - offset[itype][jtype];
 	  }
-	} else {
+	  forcelj *= factor_lj;
-	  forcelj=0.0;
+	  if (EFLAG)
-	  evdwl = 0.0;
+	    evdwl *= factor_lj;
 	}
 
-	fpair = (forcecoul + factor_lj*forcelj) * r2inv;
+	fpair = (forcecoul + forcelj) * r2inv;
 
 	fxtmp += delx*fpair;
 	fytmp += dely*fpair;
@@ -211,24 +220,9 @@ void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
 	  f[j][2] -= delz*fpair;
 	}
 
-	if (EFLAG) {
+	if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
-	  if (rsq < cut_coulsq) {
-	    if (!ncoultablebits || rsq <= tabinnersq)
-	      ecoul = prefactor*erfc;
-	    else {
-	      table = etable[itable] + fraction*detable[itable];
-	      ecoul = qtmp*q[j] * table;
-	    }
-	    if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
-	  } else ecoul = 0.0;
-
-	  if (rsq < cut_ljsq[itype][jtype]) {
-	    evdwl *= factor_lj;
-	  } else evdwl = 0.0;
-	}
-
-	if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
 				 evdwl,ecoul,fpair,delx,dely,delz,thr);
+
       }
     }
     f[i][0] += fxtmp;

src/USER-OMP/pair_lj_sdk_omp.cpp

@@ -23,6 +23,7 @@
 
 #include "lj_sdk_common.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace LJSDKParms;
 
@@ -31,6 +32,7 @@ using namespace LJSDKParms;
 PairLJSDKOMP::PairLJSDKOMP(LAMMPS *lmp) :
   PairLJSDK(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_sf_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJShiftedForceOMP::PairLJShiftedForceOMP(LAMMPS *lmp) :
   PairLJShiftedForce(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_smooth_linear_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJSmoothLinearOMP::PairLJSmoothLinearOMP(LAMMPS *lmp) :
   PairLJSmoothLinear(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lj_smooth_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairLJSmoothOMP::PairLJSmoothOMP(LAMMPS *lmp) :
   PairLJSmooth(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lubricate_omp.cpp

@@ -24,6 +24,7 @@
 #include "random_mars.h"
 #include "math_const.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -32,6 +33,7 @@ using namespace MathConst;
 PairLubricateOMP::PairLubricateOMP(LAMMPS *lmp) :
   PairLubricate(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_lubricate_poly_omp.cpp

@@ -24,6 +24,7 @@
 #include "random_mars.h"
 #include "math_const.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -32,6 +33,7 @@ using namespace MathConst;
 PairLubricatePolyOMP::PairLubricatePolyOMP(LAMMPS *lmp) :
   PairLubricatePoly(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_morse_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairMorseOMP::PairMorseOMP(LAMMPS *lmp) :
   PairMorse(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_peri_lps_omp.cpp

@@ -28,6 +28,7 @@
 #include "neigh_list.h"
 #include "math_const.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -36,6 +37,7 @@ using namespace MathConst;
 PairPeriLPSOMP::PairPeriLPSOMP(LAMMPS *lmp) :
   PairPeriLPS(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_peri_pmb_omp.cpp

@@ -27,6 +27,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -34,6 +35,7 @@ using namespace LAMMPS_NS;
 PairPeriPMBOMP::PairPeriPMBOMP(LAMMPS *lmp) :
  PairPeriPMB(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_resquared_omp.cpp

@@ -22,6 +22,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -29,6 +30,7 @@ using namespace LAMMPS_NS;
 PairRESquaredOMP::PairRESquaredOMP(LAMMPS *lmp) :
   PairRESquared(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_soft_omp.cpp

@@ -21,6 +21,7 @@
 #include "neigh_list.h"
 #include "math_const.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -31,6 +32,7 @@ using namespace MathConst;
 PairSoftOMP::PairSoftOMP(LAMMPS *lmp) :
   PairSoft(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_sw_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairSWOMP::PairSWOMP(LAMMPS *lmp) :
   PairSW(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_table_omp.cpp

@@ -21,6 +21,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -28,6 +29,7 @@ using namespace LAMMPS_NS;
 PairTableOMP::PairTableOMP(LAMMPS *lmp) :
   PairTable(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_tersoff_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairTersoffOMP::PairTersoffOMP(LAMMPS *lmp) :
   PairTersoff(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_tersoff_table_omp.cpp

@@ -21,6 +21,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -28,6 +29,7 @@ using namespace LAMMPS_NS;
 PairTersoffTableOMP::PairTersoffTableOMP(LAMMPS *lmp) :
   PairTersoffTable(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_tri_lj_omp.cpp

@@ -28,6 +28,7 @@
 
 #include <string.h>
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -35,6 +36,7 @@ using namespace LAMMPS_NS;
 PairTriLJOMP::PairTriLJOMP(LAMMPS *lmp) :
   PairTriLJ(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_yukawa_colloid_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairYukawaColloidOMP::PairYukawaColloidOMP(LAMMPS *lmp) :
   PairYukawaColloid(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/pair_yukawa_omp.cpp

@@ -20,6 +20,7 @@
 #include "neighbor.h"
 #include "neigh_list.h"
 
+#include "suffix.h"
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -27,6 +28,7 @@ using namespace LAMMPS_NS;
 PairYukawaOMP::PairYukawaOMP(LAMMPS *lmp) :
   PairYukawa(lmp), ThrOMP(lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 }
 

src/USER-OMP/thr_omp.cpp

@@ -173,6 +173,8 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
   double **f = lmp->atom->f;
   double **x = lmp->atom->x;
 
+  int need_force_reduce = 1;
+
   if (evflag)
     sync_threads();
 
@@ -180,12 +182,23 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
 
   case THR_PAIR: {
     Pair * const pair = lmp->force->pair;
-  
+
     if (pair->vflag_fdotr) {
-      if (lmp->neighbor->includegroup == 0)
+
-	thr->virial_fdotr_compute(x, nlocal, nghost, -1);
+      if (style == fix->last_pair_hybrid) {
-      else
+	// pair_style hybrid will compute fdotr for us
-	thr->virial_fdotr_compute(x, nlocal, nghost, nfirst);
+	// but we first need to reduce the forces
+	data_reduce_thr(&(f[0][0]), nall, nthreads, 3, tid);
+	need_force_reduce = 0;
+      }
+
+      // this is a non-hybrid pair style. compute per thread fdotr
+      if (fix->last_pair_hybrid == NULL) {
+	if (lmp->neighbor->includegroup == 0)
+	  thr->virial_fdotr_compute(x, nlocal, nghost, -1);
+	else
+	  thr->virial_fdotr_compute(x, nlocal, nghost, nfirst);
+      }
     }
 
     if (evflag) {
@@ -217,12 +230,23 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
 
   case THR_PAIR|THR_PROXY: {
     Pair * const pair = lmp->force->pair;
-    
+
     if (tid >= nproxy && pair->vflag_fdotr) {
-      if (lmp->neighbor->includegroup == 0)
+
-	thr->virial_fdotr_compute(x, nlocal, nghost, -1);
+      if (fix->last_pair_hybrid) {
-      else
+	if (tid == nproxy)
-	thr->virial_fdotr_compute(x, nlocal, nghost, nfirst);
+	  lmp->error->all(FLERR,
+			  "Cannot use hybrid pair style with kspace proxy");
+	else return;
+      }
+
+      // this is a non-hybrid pair style. compute per thread fdotr
+      if (fix->last_pair_hybrid == NULL) {
+	if (lmp->neighbor->includegroup == 0)
+	  thr->virial_fdotr_compute(x, nlocal, nghost, -1);
+	else
+	  thr->virial_fdotr_compute(x, nlocal, nghost, nfirst);
+      }
     }
     
     if (evflag) {
@@ -406,8 +430,10 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
     break;
   }
     
-    if (style == fix->last_omp_style) {
+  if (style == fix->last_omp_style) {
-    data_reduce_thr(&(f[0][0]), nall, nthreads, 3, tid);
+    if (need_force_reduce)
+      data_reduce_thr(&(f[0][0]), nall, nthreads, 3, tid);
+
     if (lmp->atom->torque)
       data_reduce_thr(&(lmp->atom->torque[0][0]), nall, nthreads, 3, tid);
   }

src/pair.cpp

@@ -33,6 +33,7 @@
 #include "accelerator_cuda.h"
 #include "memory.h"
 #include "error.h"
+#include "suffix.h"
 
 using namespace LAMMPS_NS;
 
@@ -71,6 +72,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   tabinner = sqrt(2.0);
 
   allocated = 0;
+  suffix_flag = Suffix::NONE;
 
   maxeatom = maxvatom = 0;
   eatom = NULL;

src/pair.h

@@ -1,4 +1,4 @@
-/* ----------------------------------------------------------------------
+/* -*- c++ -*- ----------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    http://lammps.sandia.gov, Sandia National Laboratories
    Steve Plimpton, sjplimp@sandia.gov
@@ -26,6 +26,7 @@ class Pair : protected Pointers {
   friend class DihedralCharmm;
   friend class DihedralCharmmOMP;
   friend class FixGPU;
+  friend class FixOMP;
   friend class ThrOMP;
 
  public:
@@ -133,7 +134,8 @@ class Pair : protected Pointers {
   virtual void min_x_set(int) {}
 
  protected:
-  int allocated;                       // 0/1 = whether arrays are allocated
+  int allocated;               // 0/1 = whether arrays are allocated
+  int suffix_flag;             // suffix compatibility flag
 
                                        // pair_modify settings
   int offset_flag,mix_flag;            // flags for offset and mixing

src/pair_beck.h

@@ -28,7 +28,7 @@ class PairBeck : public Pair {
  public:
   PairBeck(class LAMMPS *);
   virtual ~PairBeck();
-  void compute(int, int);
+  virtual void compute(int, int);
   void settings(int, char **);
   void coeff(int, char **);
   double init_one(int, int);
@@ -56,17 +56,14 @@ class PairBeck : public Pair {
 
 E: Illegal ... command
 
-Self-explanatory.  Check the input script syntax and compare to the
+UNDOCUMENTED
-documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
 
 E: Incorrect args for pair coefficients
 
-Self-explanatory.  Check the input script or data file.
+UNDOCUMENTED
 
 E: All pair coeffs are not set
 
-All pair coefficients must be set in the data file or by the
+UNDOCUMENTED
-pair_coeff command before running a simulation.
 
 */

src/suffix.h

@@ -0,0 +1,29 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_SUFFIX_H
+#define LMP_SUFFIX_H
+
+namespace LAMMPS_NS {
+
+namespace Suffix {
+  static const int NONE = 0;
+  static const int OPT  = 1<<0;
+  static const int GPU  = 1<<1;
+  static const int CUDA = 1<<2;
+  static const int OMP  = 1<<3;
+}
+
+}
+
+#endif