mirror of https://github.com/lammps/lammps.git
Commit JT 032619
- finish merge of min_spin.cpp - test output
This commit is contained in:
julient31
parent
b8747ce8fb
commit
3cabfd13cd
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@ -51,11 +51,7 @@ MinSpin::MinSpin(LAMMPS *lmp) : Min(lmp) {}
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void MinSpin::init()
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{
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alpha_damp = 1.0;
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<<<<<<< HEAD
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discret_factor = 10.0;
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=======
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discrete_factor = 10.0;
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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Min::init();
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@ -88,15 +84,9 @@ int MinSpin::modify_param(int narg, char **arg)
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alpha_damp = force->numeric(FLERR,arg[1]);
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return 2;
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}
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<<<<<<< HEAD
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if (strcmp(arg[0],"discret_factor") == 0) {
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if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
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discret_factor = force->numeric(FLERR,arg[1]);
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=======
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if (strcmp(arg[0],"discrete_factor") == 0) {
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if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
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discrete_factor = force->numeric(FLERR,arg[1]);
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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return 2;
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}
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return 0;
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@ -114,17 +104,10 @@ void MinSpin::reset_vectors()
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// size sp is 4N vector
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nvec = 4 * atom->nlocal;
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if (nvec) spvec = atom->sp[0];
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<<<<<<< HEAD
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nvec = 3 * atom->nlocal;
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if (nvec) fmvec = atom->fm[0];
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=======
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nvec = 3 * atom->nlocal;
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if (nvec) fmvec = atom->fm[0];
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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if (nvec) xvec = atom->x[0];
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if (nvec) fvec = atom->f[0];
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}
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@ -136,11 +119,7 @@ void MinSpin::reset_vectors()
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int MinSpin::iterate(int maxiter)
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{
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bigint ntimestep;
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<<<<<<< HEAD
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double fmdotfm,fmdotfmall;
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=======
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double fmdotfm;
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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int flag,flagall;
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for (int iter = 0; iter < maxiter; iter++) {
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@ -153,21 +132,12 @@ int MinSpin::iterate(int maxiter)
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// optimize timestep accross processes / replicas
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// need a force calculation for timestep optimization
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<<<<<<< HEAD
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energy_force(0);
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dts = evaluate_dt();
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// apply damped precessional dynamics to the spins
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=======
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energy_force(0);
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dts = evaluate_dt();
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// apply damped precessional dynamics to the spins
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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advance_spins(dts);
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eprevious = ecurrent;
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@ -230,18 +200,10 @@ double MinSpin::evaluate_dt()
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double fmsq;
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double fmaxsqone,fmaxsqloc,fmaxsqall;
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int nlocal = atom->nlocal;
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<<<<<<< HEAD
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int *mask = atom->mask;
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double **fm = atom->fm;
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// finding max fm on this proc.
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=======
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double **fm = atom->fm;
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// finding max fm on this proc.
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
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for (int i = 0; i < nlocal; i++) {
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fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2];
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@ -249,17 +211,10 @@ double MinSpin::evaluate_dt()
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}
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// finding max fm on this replica
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<<<<<<< HEAD
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fmaxsqloc = fmaxsqone;
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MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
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=======
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fmaxsqloc = fmaxsqone;
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MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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// finding max fm over all replicas, if necessary
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// this communicator would be invalid for multiprocess replicas
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@ -272,17 +227,10 @@ double MinSpin::evaluate_dt()
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if (fmaxsqall == 0.0)
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error->all(FLERR,"Incorrect fmaxsqall calculation");
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<<<<<<< HEAD
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// define max timestep by dividing by the
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// inverse of max frequency by discret_factor
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dtmax = MY_2PI/(discret_factor*sqrt(fmaxsqall));
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=======
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// define max timestep by dividing by the
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// inverse of max frequency by discrete_factor
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dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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return dtmax;
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}
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@ -294,51 +242,17 @@ double MinSpin::evaluate_dt()
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void MinSpin::advance_spins(double dts)
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{
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int nlocal = atom->nlocal;
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<<<<<<< HEAD
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int *mask = atom->mask;
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=======
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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double **sp = atom->sp;
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double **fm = atom->fm;
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double tdampx,tdampy,tdampz;
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double msq,scale,fm2,energy,dts2;
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double cp[3],g[3];
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<<<<<<< HEAD
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dts2 = dts*dts;
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=======
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dts2 = dts*dts;
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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// loop on all spins on proc.
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for (int i = 0; i < nlocal; i++) {
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<<<<<<< HEAD
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// calc. damping torque
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tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
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tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
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tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
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// apply advance algorithm (geometric, norm preserving)
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fm2 = (tdampx*tdampx+tdampy*tdampy+tdampz*tdampz);
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energy = (sp[i][0]*tdampx)+(sp[i][1]*tdampy)+(sp[i][2]*tdampz);
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cp[0] = tdampy*sp[i][2]-tdampz*sp[i][1];
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cp[1] = tdampz*sp[i][0]-tdampx*sp[i][2];
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cp[2] = tdampx*sp[i][1]-tdampy*sp[i][0];
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g[0] = sp[i][0]+cp[0]*dts;
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g[1] = sp[i][1]+cp[1]*dts;
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g[2] = sp[i][2]+cp[2]*dts;
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g[0] += (tdampx*energy-0.5*sp[i][0]*fm2)*0.5*dts2;
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g[1] += (tdampy*energy-0.5*sp[i][1]*fm2)*0.5*dts2;
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g[2] += (tdampz*energy-0.5*sp[i][2]*fm2)*0.5*dts2;
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=======
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// calc. damping torque
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@ -363,34 +277,22 @@ void MinSpin::advance_spins(double dts)
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g[1] += (tdampy*energy-0.5*sp[i][1]*fm2)*0.5*dts2;
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g[2] += (tdampz*energy-0.5*sp[i][2]*fm2)*0.5*dts2;
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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g[0] /= (1+0.25*fm2*dts2);
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g[1] /= (1+0.25*fm2*dts2);
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g[2] /= (1+0.25*fm2*dts2);
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sp[i][0] = g[0];
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sp[i][1] = g[1];
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<<<<<<< HEAD
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sp[i][2] = g[2];
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// renormalization (check if necessary)
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=======
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sp[i][2] = g[2];
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// renormalization (check if necessary)
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2];
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scale = 1.0/sqrt(msq);
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sp[i][0] *= scale;
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sp[i][1] *= scale;
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sp[i][2] *= scale;
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<<<<<<< HEAD
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=======
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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// no comm. to atoms with same tag
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// because no need for simplecticity
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}
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@ -402,23 +304,13 @@ void MinSpin::advance_spins(double dts)
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double MinSpin::fmnorm_sqr()
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{
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<<<<<<< HEAD
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int i,n;
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double *fmatom;
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=======
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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int nlocal = atom->nlocal;
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double tx,ty,tz;
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double **sp = atom->sp;
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double **fm = atom->fm;
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// calc. magnetic torques
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<<<<<<< HEAD
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=======
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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double local_norm2_sqr = 0.0;
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for (int i = 0; i < nlocal; i++) {
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tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
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@ -427,19 +319,11 @@ double MinSpin::fmnorm_sqr()
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local_norm2_sqr += tx*tx + ty*ty + tz*tz;
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}
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<<<<<<< HEAD
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// no extra atom calc. for spins
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if (nextra_atom)
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error->all(FLERR,"extra atom option not available yet");
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=======
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// no extra atom calc. for spins
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if (nextra_atom)
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error->all(FLERR,"extra atom option not available yet");
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>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620
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double norm2_sqr = 0.0;
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MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
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@ -901,7 +901,8 @@ void NEB_spin::print_status()
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gradvnorm0,gradvnorm1,gradvnormc);
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fprintf(ulogfile,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);
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for (int i = 0; i < nreplica; i++)
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fprintf(ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);
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//fprintf(ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);
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fprintf(ulogfile,"%12.8g %12.8g %12.8g %12.8g ",rdist[i],all[i][0],all[i][2],all[i][5]);
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if (verbose) {
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fprintf(ulogfile,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",
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NAN,180-acos(all[0][5])*todeg,180-acos(all[0][6])*todeg,
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