Commit bf9f084d authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

update rigid fix styles in USER-OMP for changes in RIGID package

parent 08bdc4e4

src/RIGID/fix_rigid.h

+2 −2
Original line number Diff line number Diff line
@@ -51,9 +51,7 @@ class FixRigid : public Fix { 
  void pre_neighbor();

  int dof(int);

  void deform(int);

  void apply_langevin_thermostat();

  void enforce2d();

  void compute_forces_and_torques();

  void reset_dt();

  void zero_momentum();

  void zero_rotation();
@@ -147,6 +145,8 @@ class FixRigid : public Fix { 
  void set_v();

  void setup_bodies_static();

  void setup_bodies_dynamic();

  void apply_langevin_thermostat();

  virtual void compute_forces_and_torques();

  void readfile(int, double *, double **, double **, double **,

                imageint *, int *);

};

src/RIGID/fix_rigid_small.h

+2 −2
Original line number Diff line number Diff line
@@ -60,9 +60,7 @@ class FixRigidSmall : public Fix { 
  void pre_neighbor();

  int dof(int);

  void deform(int);

  void apply_langevin_thermostat();

  void enforce2d();

  void compute_forces_and_torques();

  void reset_dt();

  void zero_momentum();

  void zero_rotation();
@@ -194,6 +192,8 @@ class FixRigidSmall : public Fix { 
  void create_bodies();

  void setup_bodies_static();

  void setup_bodies_dynamic();

  void apply_langevin_thermostat();

  virtual void compute_forces_and_torques();

  void readfile(int, double **, int *);

  void grow_body();

  void reset_atom2body();

src/USER-OMP/fix_rigid_nh_omp.cpp

+145 −132
Original line number Diff line number Diff line
@@ -235,30 +235,9 @@ void FixRigidNHOMP::initial_integrate(int vflag) 


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



void FixRigidNHOMP::final_integrate()

void FixRigidNHOMP::compute_forces_and_torques()

{

  double scale_t[3],scale_r;



  // compute scale variables



  scale_t[0] = scale_t[1] = scale_t[2] = 1.0;

  scale_r = 1.0;



  if (tstat_flag) {

    double tmp = exp(-1.0 * dtq * eta_dot_t[0]);

    scale_t[0] = scale_t[1] = scale_t[2] = tmp;

    scale_r = exp(-1.0 * dtq * eta_dot_r[0]);

  }



  if (pstat_flag) {

    scale_t[0] *= exp(-dtq * (epsilon_dot[0] + mtk_term2));

    scale_t[1] *= exp(-dtq * (epsilon_dot[1] + mtk_term2));

    scale_t[2] *= exp(-dtq * (epsilon_dot[2] + mtk_term2));

    scale_r *= exp(-dtq * (pdim * mtk_term2));



    akin_t = akin_r = 0.0;

  }



  int ibody;

  double * const * _noalias const x = atom->x;

  const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];

  const double * const * const torque_one = atom->torque;
@@ -395,12 +374,53 @@ void FixRigidNHOMP::final_integrate() 


  MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);



#if defined(_OPENMP)

#pragma omp parallel for default(none) private(ibody) schedule(static)

#endif

  for (ibody = 0; ibody < nbody; ibody++) {

    fcm[ibody][0] = all[ibody][0] + langextra[ibody][0];

    fcm[ibody][1] = all[ibody][1] + langextra[ibody][1];

    fcm[ibody][2] = all[ibody][2] + langextra[ibody][2];

    torque[ibody][0] = all[ibody][3] + langextra[ibody][3];

    torque[ibody][1] = all[ibody][4] + langextra[ibody][4];

    torque[ibody][2] = all[ibody][5] + langextra[ibody][5];

  }

}



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



void FixRigidNHOMP::final_integrate()

{

  int ibody;

  double scale_t[3],scale_r;



  // compute scale variables



  scale_t[0] = scale_t[1] = scale_t[2] = 1.0;

  scale_r = 1.0;



  if (tstat_flag) {

    double tmp = exp(-1.0 * dtq * eta_dot_t[0]);

    scale_t[0] = scale_t[1] = scale_t[2] = tmp;

    scale_r = exp(-1.0 * dtq * eta_dot_r[0]);

  }



  if (pstat_flag) {

    scale_t[0] *= exp(-dtq * (epsilon_dot[0] + mtk_term2));

    scale_t[1] *= exp(-dtq * (epsilon_dot[1] + mtk_term2));

    scale_t[2] *= exp(-dtq * (epsilon_dot[2] + mtk_term2));

    scale_r *= exp(-dtq * (pdim * mtk_term2));



    akin_t = akin_r = 0.0;

  }



  if (!earlyflag) compute_forces_and_torques();



  // update vcm and angmom

  // include Langevin thermostat forces

  // fflag,tflag = 0 for some dimensions in 2d

  double akt=0.0,akr=0.0;

  const double dtf2 = dtf * 2.0;

  int ibody;



#if defined(_OPENMP)

#pragma omp parallel for default(none) private(ibody) shared(scale_t,scale_r) schedule(static) reduction(+:akt,akr)
@@ -408,13 +428,6 @@ void FixRigidNHOMP::final_integrate() 
  for (ibody = 0; ibody < nbody; ibody++) {

    double mbody[3],tbody[3],fquat[4];



    fcm[ibody][0] = all[ibody][0] + langextra[ibody][0];

    fcm[ibody][1] = all[ibody][1] + langextra[ibody][1];

    fcm[ibody][2] = all[ibody][2] + langextra[ibody][2];

    torque[ibody][0] = all[ibody][3] + langextra[ibody][3];

    torque[ibody][1] = all[ibody][4] + langextra[ibody][4];

    torque[ibody][2] = all[ibody][5] + langextra[ibody][5];



    // update vcm by 1/2 step



    const double dtfm = dtf / masstotal[ibody];

src/USER-OMP/fix_rigid_nh_omp.h

+3 −0
Original line number Diff line number Diff line
@@ -28,6 +28,9 @@ class FixRigidNHOMP : public FixRigidNH { 
  virtual void final_integrate();

  virtual void remap();



 protected:

  virtual void compute_forces_and_torques();



 private: // copied from FixRigidOMP

  template <int, int> void set_xv_thr();

  template <int, int> void set_v_thr();

src/USER-OMP/fix_rigid_omp.cpp

+144 −128
Original line number Diff line number Diff line
@@ -108,7 +108,7 @@ void FixRigidOMP::initial_integrate(int vflag) 


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



void FixRigidOMP::final_integrate()

void FixRigidOMP::compute_forces_and_torques()

{

  double * const * _noalias const x = atom->x;

  const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
@@ -246,7 +246,6 @@ void FixRigidOMP::final_integrate() 


  MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);



  // update vcm and angmom

  // include Langevin thermostat forces

  // fflag,tflag = 0 for some dimensions in 2d

  int ibody;
@@ -261,6 +260,23 @@ void FixRigidOMP::final_integrate() 
    torque[ibody][0] = all[ibody][3] + langextra[ibody][3];

    torque[ibody][1] = all[ibody][4] + langextra[ibody][4];

    torque[ibody][2] = all[ibody][5] + langextra[ibody][5];

  }

}



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



void FixRigidOMP::final_integrate()

{

  int ibody;



  if (!earlyflag) compute_forces_and_torques();



  // update vcm and angmom



#if defined(_OPENMP)

#pragma omp parallel for default(none) private(ibody) schedule(static)

#endif

  for (ibody = 0; ibody < nbody; ibody++) {



    // update vcm by 1/2 step

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