Commit 5b5aedb0 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5124 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent e6b8cca3

src/compute_pair.cpp

+38 −13
Original line number Diff line number Diff line
@@ -21,34 +21,42 @@ 


using namespace LAMMPS_NS;



enum{EPAIR,EVDWL,ECOUL};



/* ---------------------------------------------------------------------- */



ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) : 

  Compute(lmp, narg, arg)

{

  if (narg != 4) error->all("Illegal compute pair command");

  if (narg < 4 || narg > 5) error->all("Illegal compute pair command");

  if (igroup) error->all("Compute pair must use group all");



  scalar_flag = 1;

  extscalar = 1;

  peflag = 1;

  timeflag = 1;



  int n = strlen(arg[3]) + 1;

  pstyle = new char[n];

  strcpy(pstyle,arg[3]);



  if (narg == 5) {

    if (strcmp(arg[4],"epair") == 0) evalue = EPAIR;

    if (strcmp(arg[4],"evdwl") == 0) evalue = EVDWL;

    if (strcmp(arg[4],"ecoul") == 0) evalue = ECOUL;

  } else evalue = EPAIR;



  pair = force->pair_match(pstyle,1);

  if (!pair) error->all("Unrecognized pair style in compute pair command");

  npair = pair->nextra;

  if (!npair) 

    error->all("Pair style in compute pair command stores no values");



  // settings



  if (npair) {

    vector_flag = 1;

    size_vector = npair;

    extvector = 1;

  peflag = 1;

  timeflag = 1;



    one = new double[npair];

    vector = new double[npair];

  } else one = vector = NULL;

}



/* ---------------------------------------------------------------------- */
@@ -72,6 +80,23 @@ void ComputePair::init() 


/* ---------------------------------------------------------------------- */



double ComputePair::compute_scalar()

{

  invoked_scalar = update->ntimestep;

  if (update->eflag_global != invoked_scalar)

    error->all("Energy was not tallied on needed timestep");



  double eng;

  if (evalue == EPAIR) eng = pair->eng_vdwl + pair->eng_coul;

  else if (evalue == EVDWL) eng = pair->eng_vdwl;

  else if (evalue == ECOUL) eng = pair->eng_coul;



  MPI_Allreduce(&eng,&scalar,1,MPI_DOUBLE,MPI_SUM,world);

  return scalar;

}



/* ---------------------------------------------------------------------- */



void ComputePair::compute_vector()

{

  invoked_vector = update->ntimestep;

src/compute_pair.h

+2 −1
Original line number Diff line number Diff line
@@ -29,10 +29,11 @@ class ComputePair : public Compute { 
  ComputePair(class LAMMPS *, int, char **);

  ~ComputePair();

  void init();

  double compute_scalar();

  void compute_vector();



 private:

  int npair;

  int evalue,npair;

  char *pstyle;

  class Pair *pair;

  double *one;

src/pair.cpp

+75 −51
Original line number Diff line number Diff line
@@ -426,6 +426,7 @@ void Pair::ev_tally(int i, int j, int nlocal, int newton_pair, 
void Pair::ev_tally_full(int i, double evdwl, double ecoul, double fpair, 

                         double delx, double dely, double delz)

{

  double v[6];



  if (eflag_either) {

    if (eflag_global) {
@@ -436,23 +437,30 @@ void Pair::ev_tally_full(int i, double evdwl, double ecoul, double fpair, 
  }



  if (vflag_either) {

    v[0] = 0.5*delx*delx*fpair;

    v[1] = 0.5*dely*dely*fpair;

    v[2] = 0.5*delz*delz*fpair;

    v[3] = 0.5*delx*dely*fpair;

    v[4] = 0.5*delx*delz*fpair;

    v[5] = 0.5*dely*delz*fpair;



    if (vflag_global) {

      virial[0] += 0.5*delx*delx*fpair;

      virial[1] += 0.5*dely*dely*fpair;

      virial[2] += 0.5*delz*delz*fpair;

      virial[3] += 0.5*delx*dely*fpair;

      virial[4] += 0.5*delx*delz*fpair;

      virial[5] += 0.5*dely*delz*fpair;

    }

      virial[0] += v[0];

      virial[1] += v[1];

      virial[2] += v[2];

      virial[3] += v[3];

      virial[4] += v[4];

      virial[5] += v[5];

    }



    if (vflag_atom) {

    vatom[i][0] += 0.5*delx*delx*fpair;

    vatom[i][1] += 0.5*dely*dely*fpair;

    vatom[i][2] += 0.5*delz*delz*fpair;

    vatom[i][3] += 0.5*delx*dely*fpair;

    vatom[i][4] += 0.5*delx*delz*fpair;

    vatom[i][5] += 0.5*dely*delz*fpair;

      vatom[i][0] += v[0];

      vatom[i][1] += v[1];

      vatom[i][2] += v[2];

      vatom[i][3] += v[3];

      vatom[i][4] += v[4];

      vatom[i][5] += v[5];

    }

  }

}
@@ -576,36 +584,36 @@ void Pair::ev_tally_xyz_full(int i, double evdwl, double ecoul, 
  }



  if (vflag_either) {

    v[0] = delx*fx;

    v[1] = dely*fy;

    v[2] = delz*fz;

    v[3] = delx*fy;

    v[4] = delx*fz;

    v[5] = dely*fz;

  }

    v[0] = 0.5*delx*fx;

    v[1] = 0.5*dely*fy;

    v[2] = 0.5*delz*fz;

    v[3] = 0.5*delx*fy;

    v[4] = 0.5*delx*fz;

    v[5] = 0.5*dely*fz;



    if (vflag_global) {

    virial[0] += 0.5*v[0];

    virial[1] += 0.5*v[1];

    virial[2] += 0.5*v[2];

    virial[3] += 0.5*v[3];

    virial[4] += 0.5*v[4];

    virial[5] += 0.5*v[5];

      virial[0] += v[0];

      virial[1] += v[1];

      virial[2] += v[2];

      virial[3] += v[3];

      virial[4] += v[4];

      virial[5] += v[5];

    }

    

    if (vflag_atom) {

    vatom[i][0] += 0.5*v[0];

    vatom[i][1] += 0.5*v[1];

    vatom[i][2] += 0.5*v[2];

    vatom[i][3] += 0.5*v[3];

    vatom[i][4] += 0.5*v[4];

    vatom[i][5] += 0.5*v[5];

      vatom[i][0] += v[0];

      vatom[i][1] += v[1];

      vatom[i][2] += v[2];

      vatom[i][3] += v[3];

      vatom[i][4] += v[4];

      vatom[i][5] += v[5];

    }

  }

}



/* ----------------------------------------------------------------------

   tally eng_vdwl and virial into global and per-atom accumulators

   called by SW potential, newton_pair is always on

   called by SW and hbond potentials, newton_pair is always on

   virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk

 ------------------------------------------------------------------------- */
@@ -627,20 +635,36 @@ void Pair::ev_tally3(int i, int j, int k, double evdwl, double ecoul, 
    }

  }



  if (vflag_either) {

    v[0] = drji[0]*fj[0] + drki[0]*fk[0];

    v[1] = drji[1]*fj[1] + drki[1]*fk[1];

    v[2] = drji[2]*fj[2] + drki[2]*fk[2];

    v[3] = drji[0]*fj[1] + drki[0]*fk[1];

    v[4] = drji[0]*fj[2] + drki[0]*fk[2];

    v[5] = drji[1]*fj[2] + drki[1]*fk[2];

      

    if (vflag_global) {

      virial[0] += v[0];

      virial[1] += v[1];

      virial[2] += v[2];

      virial[3] += v[3];

      virial[4] += v[4];

      virial[5] += v[5];

    }



    if (vflag_atom) {

    v[0] = THIRD * (drji[0]*fj[0] + drki[0]*fk[0]);

    v[1] = THIRD * (drji[1]*fj[1] + drki[1]*fk[1]);

    v[2] = THIRD * (drji[2]*fj[2] + drki[2]*fk[2]);

    v[3] = THIRD * (drji[0]*fj[1] + drki[0]*fk[1]);

    v[4] = THIRD * (drji[0]*fj[2] + drki[0]*fk[2]);

    v[5] = THIRD * (drji[1]*fj[2] + drki[1]*fk[2]);

      vatom[i][0] += THIRD*v[0]; vatom[i][1] += THIRD*v[1];

      vatom[i][2] += THIRD*v[2]; vatom[i][3] += THIRD*v[3]; 

      vatom[i][4] += THIRD*v[4]; vatom[i][5] += THIRD*v[5];



    vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2];

    vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5];

    vatom[j][0] += v[0]; vatom[j][1] += v[1]; vatom[j][2] += v[2];

    vatom[j][3] += v[3]; vatom[j][4] += v[4]; vatom[j][5] += v[5];

    vatom[k][0] += v[0]; vatom[k][1] += v[1]; vatom[k][2] += v[2];

    vatom[k][3] += v[3]; vatom[k][4] += v[4]; vatom[k][5] += v[5];

      vatom[j][0] += THIRD*v[0]; vatom[j][1] += THIRD*v[1];

      vatom[j][2] += THIRD*v[2]; vatom[j][3] += THIRD*v[3];

      vatom[j][4] += THIRD*v[4]; vatom[j][5] += THIRD*v[5];



      vatom[k][0] += THIRD*v[0]; vatom[k][1] += THIRD*v[1];

      vatom[k][2] += THIRD*v[2]; vatom[k][3] += THIRD*v[3];

      vatom[k][4] += THIRD*v[4]; vatom[k][5] += THIRD*v[5];

    }

  }

}

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