From dd2d454fc44200d4341988ce3cad53ec840fb841 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 29 Jan 2016 16:44:50 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14519
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MANYBODY/pair_polymorphic.cpp |  6 +++---
 src/Purge.list                    |  8 ++++----
 src/QEQ/fix_qeq_fire.cpp          |  2 +-
 src/USER-SMTBQ/pair_smtbq.cpp     | 11 +++++------
 src/fix_store.cpp                 | 12 +++++++-----
 5 files changed, 20 insertions(+), 19 deletions(-)

diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp
index d7fdd0d787..d855ba7010 100755
--- a/src/MANYBODY/pair_polymorphic.cpp
+++ b/src/MANYBODY/pair_polymorphic.cpp
@@ -696,7 +696,7 @@ void PairPolymorphic::read_file(char *file)
     p.P = new tabularFunction(nr,-cutmax,cutmax);
     (p.P)->set_values(nr,-cutmax,cutmax,singletable,epsilon);
   }
-  delete singletable;
+  delete[] singletable;
   singletable = new double[ng];
   for (int i = 0; i < ntriple; i++) { // G
     TripletParameters & p = tripletParameters[i];
@@ -707,7 +707,7 @@ void PairPolymorphic::read_file(char *file)
     p.G = new tabularFunction(ng,-1.0,1.0);
     (p.G)->set_values(ng,-1.0,1.0,singletable,epsilon);
   }
-  delete singletable;
+  delete[] singletable;
   singletable = new double[nx];
   for (int i = 0; i < npair; i++) { // F
     PairParameters & p = pairParameters[i];
@@ -718,7 +718,7 @@ void PairPolymorphic::read_file(char *file)
     p.F = new tabularFunction(nx,0.0,maxX);
     (p.F)->set_values(nx,0.0,maxX,singletable,epsilon);
   }
-  delete singletable;
+  delete[] singletable;
   if (comm->me == 0) {
     fclose(fp);
   }
diff --git a/src/Purge.list b/src/Purge.list
index b44df98794..8c6c7cdff0 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -14,10 +14,10 @@ style_minimize.h
 style_pair.h
 style_region.h
 # deleted on 15 Jan 2016
-pair_line_lj.cpp
-pair_line_lj.h
-pair_tri_lj.cpp
-pair_tri_lj.h
+pair_line_lj_omp.cpp
+pair_line_lj_omp.h
+pair_tri_lj_omp.cpp
+pair_tri_lj_omp.h
 # deleted on 13 May 14
 commgrid.cpp
 commgrid.h
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index 8596731de6..af9ca65eef 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -314,7 +314,7 @@ double FixQEqFire::compute_eneg()
 int FixQEqFire::pack_forward_comm(int n, int *list, double *buf,
                           int pbc_flag, int *pbc)
 {
-  int m;
+  int m = 0;
 
   if( pack_flag == 1 )
     for(m = 0; m < n; m++) buf[m] = atom->q[list[m]];
diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp
index f8097a78b4..4ccbc6da3a 100644
--- a/src/USER-SMTBQ/pair_smtbq.cpp
+++ b/src/USER-SMTBQ/pair_smtbq.cpp
@@ -1350,8 +1350,7 @@ void PairSMTBQ::tabqeq()
   //   ofstream fichier("tabqeq.txt", ios::out | ios::trunc) ;
   // -------------------
 
-  double pi,mu;
-  pi = 4.0*atan(1.0);
+  double mu;
 
   mu = erfc(alf*rc)/rc ;
 
@@ -1366,10 +1365,10 @@ void PairSMTBQ::tabqeq()
       potqn[k] = 14.4*(erfc(alf*r)/r - mu) ;
 
       // $$$ Here is (1/r)*dE/dr
-      dpotqn[k] = -14.4*( (erfc(alf*r)/(r*r) + 2.0*alf/sqrt(pi)/r*exp(-alf*alf*r*r))/r  ) ;
+      dpotqn[k] = -14.4*( (erfc(alf*r)/(r*r) + 2.0*alf/MY_PIS/r*exp(-alf*alf*r*r))/r  ) ;
     }
 
-  Vself = -14.4*(alf/sqrt(pi) + mu*0.5) ;
+  Vself = -14.4*(alf/MY_PIS + mu*0.5) ;
 
   // --------------------
   // default arrays to zero
@@ -1424,7 +1423,7 @@ void PairSMTBQ::tabqeq()
         {
           gam = dgam = dza = dzb = d2zaa = d2zab =
             d2zbb = d2zra = d2zrb = d2gamr2 = 0.0 ;
-          dij = 0.0 ;
+          aCoeff = bCoeff = dij = 0.0 ;
 
           s = static_cast<double>(k)*ds ; r = sqrt(s) ;
           if (k==0) r=10e-30;
@@ -2316,7 +2315,7 @@ void PairSMTBQ::QForce_charge(int loop)
   double rsq;
   int *ilist,*jlist,*numneigh,**firstneigh;
   double iq,jq,fqi,fqj,fqij,fqij2,fqjj;
-  int eflag;
+  int eflag = 0;
 
 
   double **x = atom->x;
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index ed0586cba5..c627f1cc79 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -23,7 +23,7 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{GLOBAL,PERATOM};
+enum{UNKNOWN,GLOBAL,PERATOM};
 
 /* ---------------------------------------------------------------------- */
 
@@ -35,9 +35,12 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   // syntax: id group style global nrow ncol
   //   Nrow by Ncol array of global values
   //   Ncol = 1 is vector, Nrow > 1 is array
-  // syntax: id group style peratom 0/1 nvalue
+  // syntax: id group style peratom 0/1 nvalues
   //   0/1 flag = not-store or store peratom values in restart file
-  //   nvalue = # of peratom values, N = 1 is vector, N > 1 is array
+  //   nvalues = # of peratom values, N = 1 is vector, N > 1 is array
+
+  nvalues = vecflag = 0;
+  flavor = UNKNOWN; 
 
   if (strcmp(arg[3],"global") == 0) flavor = GLOBAL;
   else if (strcmp(arg[3],"peratom") == 0) flavor = PERATOM;
@@ -102,7 +105,6 @@ FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
         for (int j = 0; j < nvalues; j++)
           astore[i][j] = 0.0;
   }
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -317,7 +319,7 @@ int FixStore::size_restart(int nlocal)
 
 double FixStore::memory_usage()
 {
-  double bytes;
+  double bytes = 0.0;
   if (flavor == GLOBAL) bytes += nrow*ncol * sizeof(double);
   if (flavor == PERATOM) bytes += atom->nmax*nvalues * sizeof(double);
   return bytes;