git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7873 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp

@@ -90,6 +90,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
   double *special_lj = force->special_lj;
   int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
+  double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
 
   inum = list->inum;
   ilist = list->ilist;
@@ -124,7 +125,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
       rsq = delx*delx + dely*dely + delz*delz;
       jtype = type[j];
 
-      // LJ interation based on true rsq
+      // LJ interaction based on true rsq
 
       if (rsq < cut_ljsq[itype][jtype]) {
 	r2inv = 1.0/rsq;
@@ -150,6 +151,9 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
       }
 
       // adjust rsq and delxyz for off-site O charge(s) if necessary
+      // but only if they are within reach
+
+      if (rsq < cut_coulsqplus) {
 
 	if (itype == typeO || jtype == typeO) { 
 	  if (jtype == typeO) {
@@ -356,6 +360,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
 	}
       }
     }
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -401,6 +406,7 @@ void PairLJCutCoulLongTIP4P::init_style()
     error->all(FLERR,
 	       "Pair style lj/cut/coul/long/tip4p requires atom attribute q");
   if ( (strcmp(force->kspace_style,"pppm/tip4p") != 0) &&
+       (strcmp(force->kspace_style,"pppm/tip4p/omp") != 0) &&
        (strcmp(force->kspace_style,"pppm/tip4p/proxy") != 0) )
     error->all(FLERR,"Pair style is incompatible with KSpace style");
   if (force->bond == NULL)

src/Makefile

@@ -20,6 +20,8 @@ PACKAGE = asphere class2 colloid dipole fld gpu granular kim \
 PACKUSER = user-misc user-atc user-awpmd user-cg-cmm \
 	   user-cuda user-eff user-ewaldn user-omp user-reaxc user-sph
 
+PACKLIB = gpu kim meam poems reax user-atc user-awpmd user-cuda
+
 PACKALL = $(PACKAGE) $(PACKUSER)
 
 PACKAGEUC = $(shell echo $(PACKAGE) | tr a-z A-Z)
@@ -48,6 +50,7 @@ help:
 	@echo 'make no-standard         remove all standard packages'
 	@echo 'make yes-user            install all user packages'
 	@echo 'make no-user             remove all user packages'
+	@echo 'make no-lib              remove all packages with external libs'
 	@echo ''
 	@echo 'make package-update      replace src files with package files'
 	@echo 'make package-overwrite   replace package files with src files'
@@ -132,6 +135,7 @@ package:
 	@echo 'make no-standard         remove all standard packages'
 	@echo 'make yes-user            install all user packages'
 	@echo 'make no-user             remove all user packages'
+	@echo 'make no-lib              remove all packages with external libs'
 	@echo ''
 	@echo 'make package-update      replace src files with package files'
 	@echo 'make package-overwrite   replace package files with src files'
@@ -155,6 +159,9 @@ yes-user:
 no-user:
 	@for p in $(PACKUSER); do $(MAKE) no-$$p; done
 
+no-lib:
+	@for p in $(PACKLIB); do $(MAKE) no-$$p; done
+
 yes-%:
 	@if [ ! -e Makefile.package ]; \
 	  then cp Makefile.package.empty Makefile.package; fi

src/OPT/pair_lj_cut_coul_long_tip4p_opt.cpp

@@ -77,8 +77,8 @@ void PairLJCutCoulLongTIP4POpt::compute(int eflag, int vflag)
   }
 
   // cache corrected M positions in mpos[]
-  double **x = atom->x;
+  const double * const * const x = atom->x;
-  int *type = atom->type;
+  const int * const type = atom->type;
   for (int i = 0; i < nlocal; i++) {
     if (type[i] == typeO) {
       find_M(i,h1idx[i],h2idx[i],mpos[i]);
@@ -101,56 +101,30 @@ void PairLJCutCoulLongTIP4POpt::compute(int eflag, int vflag)
   if (!ncoultablebits) {
     if (evflag) {
       if (eflag) {
-	if (vflag) {
+	if (vflag) return eval<1,1,1,1>();
-	  if (force->newton_pair) return eval<1,1,1,1,0>();
+	else return eval<1,1,1,0>();
-	  else return eval<1,1,1,0,0>();
       } else {
-	  if (force->newton_pair) return eval<1,1,0,1,0>();
+	if (vflag) return eval<1,1,0,1>();
-	  else return eval<1,1,0,0,0>();
+	else return eval<1,1,0,0>();
-	} 
-      } else {
-	if (vflag) {
-	  if (force->newton_pair) return eval<1,0,1,1,0>();
-	  else return eval<1,0,1,0,0>();
-	} else {
-	  if (force->newton_pair) return eval<1,0,0,1,0>();
-	  else return eval<1,0,0,0,0>();
-	}
-      }
-    } else {
-      if (force->newton_pair) return eval<0,0,0,1,0>();
-      else return eval<0,0,0,0,0>();
       }
+    } else return eval<1,0,0,0>();
   } else {
     if (evflag) {
       if (eflag) {
-	if (vflag) {
+	if (vflag) return eval<0,1,1,1>();
-	  if (force->newton_pair) return eval<1,1,1,1,1>();
+	else return eval<0,1,1,0>();
-	  else return eval<1,1,1,0,1>();
       } else {
-	  if (force->newton_pair) return eval<1,1,0,1,1>();
+	if (vflag) return eval<0,1,0,1>();
-	  else return eval<1,1,0,0,1>();
+	else return eval<0,1,0,0>();
-	}
-      } else {
-	if (vflag) {
-	  if (force->newton_pair) return eval<1,0,1,1,1>();
-	  else return eval<1,0,1,0,1>();
-	} else {
-	  if (force->newton_pair) return eval<1,0,0,1,1>();
-	  else return eval<1,0,0,0,1>();
-	}
-      }
-    } else {
-      if (force->newton_pair) return eval<0,0,0,1,1>();
-      else return eval<0,0,0,0,1>();
       }
+    } else return eval<0,0,0,0>();
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-template < const int EVFLAG, const int EFLAG, const int VFLAG,
+template < const int CTABLE, const int EVFLAG, 
-           const int NEWTON_PAIR, const int CTABLE >
+	   const int EFLAG, const int VFLAG>
 void PairLJCutCoulLongTIP4POpt::eval()
 {
   int i,j,ii,jj,inum,jnum,itype,jtype,itable;
@@ -158,27 +132,27 @@ void PairLJCutCoulLongTIP4POpt::eval()
   int iH1,iH2,jH1,jH2;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul;
   double fraction,table;
-  double delxOM, delyOM, delzOM;
+  double delxOM,delyOM,delzOM;
-  double r,r2inv,r6inv,forcecoul,forcelj,cforce;
+  double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce;
   double factor_coul,factor_lj;
   double grij,expm2,prefactor,t,erfc,ddotf;
   double v[6],xH1[3],xH2[3];
   double fdx,fdy,fdz,f1x,f1y,f1z,fOx,fOy,fOz,fHx,fHy,fHz;
   double *x1,*x2;
   int *ilist,*jlist,*numneigh,**firstneigh;
-  double rsq;
 
   evdwl = ecoul = 0.0;
 
-  double **f = atom->f;
+  const double * const * const x = atom->x;
-  double **x = atom->x;
+  double * const * const f = atom->f;
-  double *q = atom->q;
+  const double * const q = atom->q;
-  int *type = atom->type;
+  const int * const type = atom->type;
-  int nlocal = atom->nlocal;
+  const int nlocal = atom->nlocal;
-  double *special_coul = force->special_coul;
+  const double * const special_coul = force->special_coul;
-  double *special_lj = force->special_lj;
+  const double * const special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
+  const double qqrd2e = force->qqrd2e;
-  double qqrd2e = force->qqrd2e;
+  const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
+
   double fxtmp,fytmp,fztmp;
 
   inum = list->inum;
@@ -215,11 +189,10 @@ void PairLJCutCoulLongTIP4POpt::eval()
       rsq = delx*delx + dely*dely + delz*delz;
       jtype = type[j];
 
-      if (rsq < cutsq[itype][jtype]) {
+      // LJ interaction based on true rsq
-
-	r2inv = 1.0/rsq;
 
       if (rsq < cut_ljsq[itype][jtype]) {
+	r2inv = 1.0/rsq;
 	r6inv = r2inv*r2inv*r2inv;
 	forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
 	forcelj *= factor_lj * r2inv;
@@ -237,11 +210,14 @@ void PairLJCutCoulLongTIP4POpt::eval()
 	  evdwl *= factor_lj;
 	} else evdwl = 0.0;
 
-	  if (EVFLAG) ev_tally(i,j,nlocal,newton_pair,
+	if (EVFLAG) ev_tally(i,j,nlocal,/* newton_pair = */ 1,
 			     evdwl,0.0,forcelj,delx,dely,delz);
       }
 
-	// adjust rsq and delxyz for off-site O charge(s)
+      // adjust rsq and delxyz for off-site O charge(s),
+      // but only if they are within reach
+
+      if (rsq < cut_coulsqplus) {
 
 	if (itype == typeO || jtype == typeO) {
 	  x2 = mpos[j];
@@ -255,11 +231,11 @@ void PairLJCutCoulLongTIP4POpt::eval()
 	  rsq = delx*delx + dely*dely + delz*delz;
 	}
       
-	// test current rsq against cutoff and compute Coulombic force
+	// Coulombic interaction based on modified rsq
 
 	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);
@@ -436,7 +412,7 @@ void PairLJCutCoulLongTIP4POpt::eval()
 	  }
 
 	  if (EFLAG) {
-	    if (!CTABLE || rsq <= tabinnersq)
+	    if (CTABLE || rsq <= tabinnersq)
 	      ecoul = prefactor*erfc;
 	    else {
 	      table = etable[itable] + fraction*detable[itable];

src/OPT/pair_lj_cut_coul_long_tip4p_opt.h

@@ -39,7 +39,7 @@ class PairLJCutCoulLongTIP4POpt : public PairLJCutCoulLongTIP4P {
   double **mpos;      // coordinates corrected for m-shift.
   void find_M_permissive(int, int &, int &, double *);
 
-  template < const int, const int, const int, const int, const int >
+  template < const int, const int, const int, const int >
   void eval();
 
 };

src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.cpp

@@ -42,6 +42,11 @@ PairLJCutCoulLongTIP4POMP::PairLJCutCoulLongTIP4POMP(LAMMPS *lmp) :
   suffix_flag |= Suffix::OMP;
   respa_enable = 0;
 
+  // TIP4P cannot compute virial as F dot r
+  // due to find_M() finding bonded H atoms which are not near O atom
+
+  no_virial_fdotr_compute = 1;
+
   // for caching m-shift corrected positions
   maxmpos = 0;
   h1idx = h2idx = NULL;
@@ -111,17 +116,28 @@ void PairLJCutCoulLongTIP4POMP::compute(int eflag, int vflag)
     ThrData *thr = fix->get_thr(tid);
     ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
 
+  if (!ncoultablebits) {
     if (evflag) {
       if (eflag) {
-	if (vflag) eval<1,1,1>(ifrom, ito, thr);
+	if (vflag) eval<1,1,1,1>(ifrom, ito, thr);
-	else eval<1,1,0>(ifrom, ito, thr);
+	else eval<1,1,1,0>(ifrom, ito, thr);
       } else {
-	if (vflag) eval<1,0,1>(ifrom, ito, thr);
+	if (vflag) eval<1,1,0,1>(ifrom, ito, thr);
-	else eval<1,0,0>(ifrom, ito, thr);
+	else eval<1,1,0,0>(ifrom, ito, thr);
       }
+    } else eval<1,0,0,0>(ifrom, ito, thr);
   } else {
-      eval<0,0,0>(ifrom, ito, thr);
+    if (evflag) {
+      if (eflag) {
+	if (vflag) eval<0,1,1,1>(ifrom, ito, thr);
+	else eval<0,1,1,0>(ifrom, ito, thr);
+      } else {
+	if (vflag) eval<0,1,0,1>(ifrom, ito, thr);
+	else eval<0,1,0,0>(ifrom, ito, thr);
       }
+    } else eval<0,0,0,0>(ifrom, ito, thr);
+  }
+  
 
     reduce_thr(this, eflag, vflag, thr);
   } // end of omp parallel region
@@ -129,7 +145,7 @@ void PairLJCutCoulLongTIP4POMP::compute(int eflag, int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int VFLAG>
+template <const int CTABLE, const int EVFLAG, const int EFLAG, const int VFLAG>
 void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
 {
   int i,j,ii,jj,jnum,itype,jtype,itable;
@@ -157,6 +173,8 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
   const double * const special_coul = force->special_coul;
   const double * const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
+  const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
+
   double fxtmp,fytmp,fztmp;
 
   ilist = list->ilist;
@@ -193,10 +211,10 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
       rsq = delx*delx + dely*dely + delz*delz;
       jtype = type[j];
 
-      if (rsq < cutsq[itype][jtype]) {
+      // LJ interaction based on true rsq
 
-	r2inv = 1.0/rsq;
       if (rsq < cut_ljsq[itype][jtype]) {
+	r2inv = 1.0/rsq;
 	r6inv = r2inv*r2inv*r2inv;
 	forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
 	forcelj *= factor_lj * r2inv;
@@ -218,7 +236,10 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
 				 evdwl,0.0,forcelj,delx,dely,delz,thr);
       }
 
-	// adjust rsq and delxyz for off-site O charge(s)
+      // adjust rsq and delxyz for off-site O charge(s),
+      // but only if they are within reach
+
+      if (rsq < cut_coulsqplus) {
 
 	if (itype == typeO || jtype == typeO) {
 	  x2 = mpos[j];
@@ -235,11 +256,11 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
 	  rsq = delx*delx + dely*dely + delz*delz;
 	}
 
-	// test current rsq against cutoff and compute Coulombic force
+	// Coulombic interaction based on modified rsq
 
 	if (rsq < cut_coulsq) {
 	  r2inv = 1 / rsq;
-	  if (!ncoultablebits || rsq <= tabinnersq) {
+	  if (CTABLE || rsq <= tabinnersq) {
 	    r = sqrt(rsq);
 	    grij = g_ewald * r;
 	    expm2 = exp(-grij*grij);
@@ -416,7 +437,7 @@ void PairLJCutCoulLongTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
 	  }
 
 	  if (EFLAG) {
-	    if (!ncoultablebits || rsq <= tabinnersq)
+	    if (CTABLE || rsq <= tabinnersq)
 	      ecoul = prefactor*erfc;
 	    else {
 	      table = etable[itable] + fraction*detable[itable];

src/USER-OMP/pair_lj_cut_coul_long_tip4p_omp.h

@@ -46,7 +46,7 @@ class PairLJCutCoulLongTIP4POMP : public PairLJCutCoulLongTIP4P, public ThrOMP {
   void find_M_permissive(int, int &, int &, double *);
 
  private:
-  template <int EVFLAG, int EFLAG, int VFLAG>
+  template <int CFLAG, int EVFLAG, int EFLAG, int VFLAG>
   void eval(int ifrom, int ito, ThrData * const thr);
 };
 

src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.cpp

@@ -14,7 +14,7 @@
 
 #include "math.h"
 #include "pair_lj_cut_coul_pppm_tip4p_omp.h"
-#include "pppm_proxy.h"
+#include "pppm_tip4p_proxy.h"
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
@@ -74,7 +74,7 @@ void PairLJCutCoulPPPMTIP4POMP::init_style()
   if (strcmp(force->kspace_style,"pppm/tip4p/proxy") != 0)
     error->all(FLERR,"kspace style pppm/tip4p/proxy is required with this pair style");
 
-  kspace = static_cast<PPPMProxy *>(force->kspace);
+  kspace = static_cast<PPPMTIP4PProxy *>(force->kspace);
 
   PairLJCutCoulLongTIP4P::init_style();
 }
@@ -137,16 +137,26 @@ void PairLJCutCoulPPPMTIP4POMP::compute(int eflag, int vflag)
     if (tid < nproxy) {
       kspace->compute_proxy(eflag,vflag);
     } else {
+      if (!ncoultablebits) {
 	if (evflag) {
 	  if (eflag) {
-	  if (vflag) eval<1,1,1>(ifrom, ito, thr);
+	    if (vflag) eval<1,1,1,1>(ifrom, ito, thr);
-	  else eval<1,1,0>(ifrom, ito, thr);
+	    else eval<1,1,1,0>(ifrom, ito, thr);
 	  } else {
-	  if (vflag) eval<1,0,1>(ifrom, ito, thr);
+	    if (vflag) eval<1,1,0,1>(ifrom, ito, thr);
-	  else eval<1,0,0>(ifrom, ito, thr);
+	    else eval<1,1,0,0>(ifrom, ito, thr);
 	  }
+	} else eval<1,0,0,0>(ifrom, ito, thr);
       } else {
-	eval<0,0,0>(ifrom, ito, thr);
+	if (evflag) {
+	  if (eflag) {
+	    if (vflag) eval<0,1,1,1>(ifrom, ito, thr);
+	    else eval<0,1,1,0>(ifrom, ito, thr);
+	  } else {
+	    if (vflag) eval<0,1,0,1>(ifrom, ito, thr);
+	    else eval<0,1,0,0>(ifrom, ito, thr);
+	  }
+	} else eval<0,0,0,0>(ifrom, ito, thr);
       }
     }
 
@@ -157,7 +167,7 @@ void PairLJCutCoulPPPMTIP4POMP::compute(int eflag, int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int VFLAG>
+template <const int CTABLE, const int EVFLAG, const int EFLAG, const int VFLAG>
 void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
 {
   int i,j,ii,jj,jnum,itype,jtype,itable;
@@ -185,6 +195,8 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
   const double * const special_coul = force->special_coul;
   const double * const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
+  const double cut_coulsqplus = (cut_coul+2.0*qdist) * (cut_coul+2.0*qdist);
+
   double fxtmp,fytmp,fztmp;
 
   ilist = list->ilist;
@@ -221,10 +233,10 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
       rsq = delx*delx + dely*dely + delz*delz;
       jtype = type[j];
 
-      if (rsq < cutsq[itype][jtype]) {
+      // LJ interaction based on true rsq
 
-	r2inv = 1.0/rsq;
       if (rsq < cut_ljsq[itype][jtype]) {
+	r2inv = 1.0/rsq;
 	r6inv = r2inv*r2inv*r2inv;
 	forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
 	forcelj *= factor_lj * r2inv;
@@ -246,7 +258,10 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
 				 evdwl,0.0,forcelj,delx,dely,delz,thr);
       }
 
-	// adjust rsq and delxyz for off-site O charge(s)
+      // adjust rsq and delxyz for off-site O charge(s),
+      // but only if they are within reach
+
+      if (rsq < cut_coulsqplus) {
 
 	if (itype == typeO || jtype == typeO) {
 	  x2 = mpos[j];
@@ -263,11 +278,11 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
 	  rsq = delx*delx + dely*dely + delz*delz;
 	}
 
-	// test current rsq against cutoff and compute Coulombic force
+	// Coulombic interaction based on modified rsq
 
 	if (rsq < cut_coulsq) {
 	  r2inv = 1 / rsq;
-	  if (!ncoultablebits || rsq <= tabinnersq) {
+	  if (CTABLE || rsq <= tabinnersq) {
 	    r = sqrt(rsq);
 	    grij = g_ewald * r;
 	    expm2 = exp(-grij*grij);
@@ -444,7 +459,7 @@ void PairLJCutCoulPPPMTIP4POMP::eval(int iifrom, int iito, ThrData * const thr)
 	  }
 
 	  if (EFLAG) {
-	    if (!ncoultablebits || rsq <= tabinnersq)
+	    if (CTABLE || rsq <= tabinnersq)
 	      ecoul = prefactor*erfc;
 	    else {
 	      table = etable[itable] + fraction*detable[itable];

src/USER-OMP/pair_lj_cut_coul_pppm_tip4p_omp.h

@@ -48,10 +48,10 @@ class PairLJCutCoulPPPMTIP4POMP : public PairLJCutCoulLongTIP4P, public ThrOMP {
   void find_M_permissive(int, int &, int &, double *);
 
  private:
-  template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+  template <const int, const int, const int, const int>
   void eval(int ifrom, int ito, ThrData * const thr);
 
-  class PPPMProxy *kspace;
+  class PPPMTIP4PProxy *kspace;
   int nproxy;
 };