Commit d4f14ea2 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1602 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 85d81c42

src/MAKE/Makefile.mac

+2 −2
Original line number Diff line number Diff line
@@ -5,10 +5,10 @@ SHELL = /bin/sh 
# System-specific settings



CC =		c++

CCFLAGS =	-O -I../STUBS -I/sw/include -DFFT_FFTW

CCFLAGS =	-O -I../STUBS -DFFT_FFTW

DEPFLAGS =	-M

LINK =		c++

LINKFLAGS =	-O -L/sw/lib

LINKFLAGS =	-O

USRLIB =	-lfftw ../STUBS/mpi.o

SYSLIB = 

SIZE =		size

src/fix_add_force.cpp

+24 −0
Original line number Diff line number Diff line
@@ -30,6 +30,9 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) : 
  xvalue = atof(arg[3]);

  yvalue = atof(arg[4]);

  zvalue = atof(arg[5]);



  force_flag = 0;

  foriginal[0] = foriginal[1] = foriginal[2] = 0.0;

}



/* ---------------------------------------------------------------------- */
@@ -79,8 +82,14 @@ void FixAddForce::post_force(int vflag) 
  int *mask = atom->mask;

  int nlocal = atom->nlocal;



  foriginal[0] = foriginal[1] = foriginal[2] = 0.0;

  force_flag = 0;



  for (int i = 0; i < nlocal; i++)

    if (mask[i] & groupbit) {

      foriginal[0] += f[i][0];

      foriginal[1] += f[i][1];

      foriginal[2] += f[i][2];

      f[i][0] += xvalue;

      f[i][1] += yvalue;

      f[i][2] += zvalue;
@@ -100,3 +109,18 @@ void FixAddForce::min_post_force(int vflag) 
{

  post_force(vflag);

}



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

   return components of total force on fix group before force was changed

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



double FixAddForce::compute_vector(int n)

{

  // only sum across procs one time



  if (force_flag == 0) {

    MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);

    force_flag = 1;

  }

  return foriginal_all[n];

}

src/fix_add_force.h

+3 −0
Original line number Diff line number Diff line
@@ -28,9 +28,12 @@ class FixAddForce : public Fix { 
  void post_force(int);

  void post_force_respa(int, int, int);

  void min_post_force(int);

  double compute_vector(int);



 private:

  double xvalue,yvalue,zvalue;

  double foriginal[3],foriginal_all[3];

  int force_flag;

  int nlevels_respa;

};

src/fix_ave_force.cpp

+35 −26
Original line number Diff line number Diff line
@@ -98,33 +98,33 @@ void FixAveForce::post_force(int vflag) 
  int *mask = atom->mask;

  int nlocal = atom->nlocal;



  double sum[3];

  sum[0] = sum[1] = sum[2] = 0.0;

  double foriginal[3];

  foriginal[0] = foriginal[1] = foriginal[2] = 0.0;



  for (int i = 0; i < nlocal; i++)

    if (mask[i] & groupbit) {

      sum[0] += f[i][0];

      sum[1] += f[i][1];

      sum[2] += f[i][2];

      foriginal[0] += f[i][0];

      foriginal[1] += f[i][1];

      foriginal[2] += f[i][2];

    }



  // average the force on participating atoms

  // add in requested amount



  double sumall[3];

  MPI_Allreduce(sum,sumall,3,MPI_DOUBLE,MPI_SUM,world);

  sumall[0] = sumall[0]/ncount + xvalue;

  sumall[1] = sumall[1]/ncount + yvalue;

  sumall[2] = sumall[2]/ncount + zvalue;

  MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);

  double fave[3];

  fave[0] = foriginal_all[0]/ncount + xvalue;

  fave[1] = foriginal_all[1]/ncount + yvalue;

  fave[2] = foriginal_all[2]/ncount + zvalue;



  // set force of all participating atoms to same value

  // only for active dimensions



  for (int i = 0; i < nlocal; i++)

    if (mask[i] & groupbit) {

      if (xflag) f[i][0] = sumall[0];

      if (yflag) f[i][1] = sumall[1];

      if (zflag) f[i][2] = sumall[2];

      if (xflag) f[i][0] = fave[0];

      if (yflag) f[i][1] = fave[1];

      if (zflag) f[i][2] = fave[2];

    }

}
@@ -141,27 +141,27 @@ void FixAveForce::post_force_respa(int vflag, int ilevel, int iloop) 
    int *mask = atom->mask;

    int nlocal = atom->nlocal;



    double sum[3];

    sum[0] = sum[1] = sum[2] = 0.0;

    double foriginal[3];

    foriginal[0] = foriginal[1] = foriginal[2] = 0.0;



    for (int i = 0; i < nlocal; i++)

      if (mask[i] & groupbit) {

	sum[0] += f[i][0];

	sum[1] += f[i][1];

	sum[2] += f[i][2];

	foriginal[0] += f[i][0];

	foriginal[1] += f[i][1];

	foriginal[2] += f[i][2];

      }



    double sumall[3];

    MPI_Allreduce(sum,sumall,3,MPI_DOUBLE,MPI_SUM,world);

    sumall[0] = sumall[0]/ncount;

    sumall[1] = sumall[1]/ncount;

    sumall[2] = sumall[2]/ncount;

    MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);

    double fave[3];

    fave[0] = foriginal_all[0]/ncount;

    fave[1] = foriginal_all[1]/ncount;

    fave[2] = foriginal_all[2]/ncount;



    for (int i = 0; i < nlocal; i++)

      if (mask[i] & groupbit) {

	if (xflag) f[i][0] = sumall[0];

	if (yflag) f[i][1] = sumall[1];

	if (zflag) f[i][2] = sumall[2];

	if (xflag) f[i][0] = fave[0];

	if (yflag) f[i][1] = fave[1];

	if (zflag) f[i][2] = fave[2];

      }

  }

}
@@ -172,3 +172,12 @@ void FixAveForce::min_post_force(int vflag) 
{

  post_force(vflag);

}



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

   return components of total force on fix group before force was changed

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



double FixAveForce::compute_vector(int n)

{

  return foriginal_all[n];

}

src/fix_ave_force.h

+2 −0
Original line number Diff line number Diff line
@@ -28,10 +28,12 @@ class FixAveForce : public Fix { 
  void post_force(int);

  void post_force_respa(int, int, int);

  void min_post_force(int);

  double compute_vector(int);



 private:

  int xflag,yflag,zflag;

  double xvalue,yvalue,zvalue;

  double foriginal_all[3];

  int ncount;

  int nlevels_respa;

};

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