Commit bc0ff0db authored by julient31's avatar julient31
Browse files

Commit2 JT 092319 

- added enum to min.h (for norm choice)
- completed doc min_modify
- corrected torque tol issue in spin/min
parent 56e1a052

doc/src/min_modify.txt

+3 −0
Original line number Diff line number Diff line
@@ -86,6 +86,9 @@ all atoms 


:c,image(Eqs/norm_max.jpg) 



For the min styles {spin}, {spin/cg} and {spin/lbfgs}, the force

norm is replaced by the spin-torque norm.



Keywords {alpha_damp} and {discrete_factor} only make sense when

a "min_spin"_min_spin.html command is declared. 

Keyword {alpha_damp} defines an analog of a magnetic Gilbert

examples/SPIN/spinmin/in.spinmin_lbfgs.bfo

+1 −0
Original line number Diff line number Diff line
@@ -51,4 +51,5 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3 


min_style	spin/lbfgs

# min_modify 	line spin_cubic discrete_factor 10.0

min_modify	norm max

minimize        1.0e-15 1.0e-10 10000 1000

src/SPIN/min_spin.cpp

+5 −14
Original line number Diff line number Diff line
@@ -116,7 +116,7 @@ void MinSpin::reset_vectors() 
int MinSpin::iterate(int maxiter)

{

  bigint ntimestep;

  double fmdotfm,fmsq,fmsqall;

  double fmdotfm,fmsq;

  int flag,flagall;



  for (int iter = 0; iter < maxiter; iter++) {
@@ -163,20 +163,11 @@ int MinSpin::iterate(int maxiter) 
    // magnetic torque tolerance criterion

    // sync across replicas if running multi-replica minimization



    fmdotfm = fmsq = fmsqall = 0.0;

    fmdotfm = fmsq = 0.0;

    if (update->ftol > 0.0) {

      if (normstyle == 1) {		// max torque norm

	fmsq = max_torque();

	fmsqall = fmsq;

	if (update->multireplica == 0)

	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);

      } else {				// Euclidean torque norm

	fmsq = total_torque();

	fmsqall = fmsq;

	if (update->multireplica == 0)

	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);

      }

      fmdotfm = fmsqall*fmsqall;

      if (normstyle == MAX) fmsq = max_torque();	// max norm

      else fmsq = total_torque();			// Euclidean 2-norm

      fmdotfm = fmsq*fmsq;

      if (update->multireplica == 0) {

        if (fmdotfm < update->ftol*update->ftol) return FTOL;

      } else {

src/SPIN/min_spin_cg.cpp

+5 −15
Original line number Diff line number Diff line
@@ -60,7 +60,6 @@ static const char cite_minstyle_spin_cg[] = 


#define DELAYSTEP 5





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



MinSpinCG::MinSpinCG(LAMMPS *lmp) :
@@ -183,7 +182,7 @@ int MinSpinCG::iterate(int maxiter) 
{

  int nlocal = atom->nlocal;

  bigint ntimestep;

  double fmdotfm,fmsq,fmsqall;

  double fmdotfm,fmsq;

  int flag, flagall;

  double **sp = atom->sp;

  double der_e_cur_tmp = 0.0;
@@ -269,20 +268,11 @@ int MinSpinCG::iterate(int maxiter) 
    // magnetic torque tolerance criterion

    // sync across replicas if running multi-replica minimization



    fmdotfm = fmsq = fmsqall = 0.0;

    fmdotfm = fmsq = 0.0;

    if (update->ftol > 0.0) {

      if (normstyle == 1) {		// max torque norm

	fmsq = max_torque();

	fmsqall = fmsq;

	if (update->multireplica == 0)

	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);

      } else {				// Euclidean torque norm

	fmsq = total_torque();

	fmsqall = fmsq;

	if (update->multireplica == 0)

	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);

      }

      fmdotfm = fmsqall*fmsqall;

      if (normstyle == MAX) fmsq = max_torque();	// max norm

      else fmsq = total_torque();			// Euclidean 2-norm

      fmdotfm = fmsq*fmsq;

      if (update->multireplica == 0) {

        if (fmdotfm < update->ftol*update->ftol) return FTOL;

      } else {

src/SPIN/min_spin_lbfgs.cpp

+5 −15
Original line number Diff line number Diff line
@@ -59,7 +59,6 @@ static const char cite_minstyle_spin_lbfgs[] = 


#define DELAYSTEP 5





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



MinSpinLBFGS::MinSpinLBFGS(LAMMPS *lmp) :
@@ -192,7 +191,7 @@ int MinSpinLBFGS::iterate(int maxiter) 
{

  int nlocal = atom->nlocal;

  bigint ntimestep;

  double fmdotfm,fmsq,fmsqall;

  double fmdotfm,fmsq;

  int flag, flagall;

  double **sp = atom->sp;

  double der_e_cur_tmp = 0.0;
@@ -284,20 +283,11 @@ int MinSpinLBFGS::iterate(int maxiter) 
    // magnetic torque tolerance criterion

    // sync across replicas if running multi-replica minimization



    fmdotfm = fmsq = fmsqall = 0.0;

    fmdotfm = fmsq = 0.0;

    if (update->ftol > 0.0) {

      if (normstyle == 1) {		// max torque norm

	fmsq = max_torque();

	fmsqall = fmsq;

	if (update->multireplica == 0)

	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_MAX,universe->uworld);

      } else {				// Euclidean torque norm

	fmsq = total_torque();

	fmsqall = fmsq;

	if (update->multireplica == 0)

	  MPI_Allreduce(&fmsq,&fmsqall,1,MPI_INT,MPI_SUM,universe->uworld);

      }

      fmdotfm = fmsqall*fmsqall;

      if (normstyle == MAX) fmsq = max_torque();	// max norm

      else fmsq = total_torque();			// Euclidean 2-norm

      fmdotfm = fmsq*fmsq;

      if (update->multireplica == 0) {

        if (fmdotfm < update->ftol*update->ftol) return FTOL;

      } else {

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