Commit dd2d454f authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14519 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent ce471ffc

src/MANYBODY/pair_polymorphic.cpp

+3 −3
Original line number Diff line number Diff line
@@ -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);

  }

src/Purge.list

+4 −4
Original line number Diff line number Diff line
@@ -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

src/QEQ/fix_qeq_fire.cpp

+1 −1
Original line number Diff line number Diff line
@@ -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]];

src/USER-SMTBQ/pair_smtbq.cpp

+5 −6
Original line number Diff line number Diff line
@@ -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;

src/fix_store.cpp

+7 −5
Original line number Diff line number Diff line
@@ -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;

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