forked from lijiext/lammps
Commit Julien 09/14/17
- Changes and corrections in the computation of the energy - Issue with newton_pair in the compute of pair
This commit is contained in:
julient31
parent
d144ab0164
commit
54832a8fe4
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@ -35,7 +35,7 @@ lattice fcc 3.54
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#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen
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#(for block, one has x0, xf, y0, yf, z0, zf, in distance units)
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region box block 0.0 5.0 0.0 5.0 0.0 5.0
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region box block 0.0 2.0 0.0 2.0 0.0 2.0
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#Creating a simulation box based on the specified region. Entries: number of atom types and box ref.
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create_box 1 box
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@ -53,8 +53,8 @@ create_atoms 1 box
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mass 1 1.0
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#set group all mass 1.0
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#Setting spins orientation and moment
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#set group all spin/random 11 1.72
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set group all spin 1.72 1.0 0.0 0.0
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set group all spin/random 11 1.72
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#set group all spin 1.72 0.0 0.0 1.0
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#Magneto-mechanic interactions for bulk fcc Cobalt
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pair_style hybrid/overlay eam/alloy pair/spin 4.0
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@ -77,7 +77,7 @@ neigh_modify every 1 check no delay 0
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#Magnetic field fix
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#Type | Intensity (T or eV) | Direction
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fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0
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fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0
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#fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0
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#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0
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#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0
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@ -86,10 +86,10 @@ fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0
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#Temp | Alpha_trans | Alpha_long | Seed
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#fix 2 all langevin/spin 0.0 0.1 0.0 21
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#fix 2 all langevin/spin 1.0 0.1 0.0 21
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fix 2 all langevin/spin 0.1 0.01 0.0 21
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fix 2 all langevin/spin 0.0 0.0 0.0 21
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#Magnetic integration fix
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fix 3 all integration/spin mpi
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fix 3 all integration/spin serial
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#compute real time, total magnetization, magnetic energy, and spin temperature
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#Iteration | Time | Mx | My | Mz | |M| | Em | Tm
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@ -111,10 +111,12 @@ timestep 0.0001
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#######run########
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##################
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thermo 500
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#Dump the positions and spin directions of magnetic particles (vmd format)
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dump 1 all custom 100 dump_spin_MM.lammpstrj type x y z spx spy spz
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dump 1 all custom 10 dump_spin_MM.lammpstrj type x y z spx spy spz
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#Running the simulations for N timesteps
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run 50000
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run 100000
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#run 1
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@ -100,9 +100,9 @@ void ComputeSpin::compute_vector()
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mag[0] += sp[i][0];
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mag[1] += sp[i][1];
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mag[2] += sp[i][2];
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magenergy += mumag[i]*sp[i][0]*fm[i][0];
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magenergy += mumag[i]*sp[i][1]*fm[i][1];
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magenergy += mumag[i]*sp[i][2]*fm[i][2];
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magenergy += sp[i][0]*fm[i][0];
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magenergy += sp[i][1]*fm[i][1];
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magenergy += sp[i][2]*fm[i][2];
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tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1];
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ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2];
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tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0];
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@ -113,7 +113,7 @@ void ComputeSpin::compute_vector()
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}
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else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)");
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}
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MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world);
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MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world);
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MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world);
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@ -50,7 +50,9 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a
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// 7 arguments for a force/spin fix command:
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//(fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates)
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//Magnetic interactions only coded for cartesian coordinates
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// magnetic interactions coded for cartesian coordinates
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hbar = force->hplanck/MY_2PI;
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dynamic_group_allow = 1;
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scalar_flag = 1;
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@ -200,6 +202,9 @@ void FixForceSpin::post_force(int vflag)
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fm[i][1] += fmi[1];
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fm[i][2] += fmi[2];
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emag -= mumag[i]*spi[0]*fmi[0];
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emag -= mumag[i]*spi[1]*fmi[1];
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emag -= mumag[i]*spi[2]*fmi[2];
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}
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}
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@ -214,6 +219,8 @@ double *mumag = atom->mumag;
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fmi[2] += mumag[i]*zmag;
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}
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/* ---------------------------------------------------------------------- */
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void FixForceSpin::compute_anisotropy(int i, double * spi, double *fmi)
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{
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double scalar = Kax*spi[0] + Kay*spi[1] + Kaz*spi[2];
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@ -255,5 +262,8 @@ double FixForceSpin::compute_scalar()
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MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world);
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eflag = 1;
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}
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emag *= hbar;
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return emag_all;
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}
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@ -46,6 +46,7 @@ class FixForceSpin : public Fix {
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double xmag, ymag, zmag; // temp. force variables
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double degree2rad;
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double hbar;
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int ilevel_respa;
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int time_origin;
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int eflag;
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@ -206,14 +206,14 @@ void FixIntegrationSpin::initial_integrate(int vflag)
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int *type = atom->type;
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int *mask = atom->mask;
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printf("before mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]);
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// printf("before mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]);
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// compute and add magneto-mech. force
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if (magpair_flag == 1) {
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if (exch_flag) lockpairspin->compute_magnetomech(0,vflag);
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}
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// if (magpair_flag == 1) {
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// if (exch_flag) lockpairspin->compute_magnetomech(0,vflag);
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// }
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printf("after mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]);
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// printf("after mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]);
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// update half v all particles
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for (int i = 0; i < nlocal; i++) {
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@ -531,9 +531,9 @@ void FixIntegrationSpin::final_integrate()
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int *mask = atom->mask;
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// compute and add magneto-mech. force
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if (magpair_flag == 1) {
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if (exch_flag) lockpairspin->compute_magnetomech(0,0);
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}
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// if (magpair_flag == 1) {
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// if (exch_flag) lockpairspin->compute_magnetomech(0,0);
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// }
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// update half v for all particles
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for (int i = 0; i < nlocal; i++) {
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@ -39,10 +39,15 @@ using namespace MathConst;
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PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp)
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{
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hbar = force->hplanck/MY_2PI;
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newton_pair_spin = 0; // no newton pair for now
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single_enable = 0;
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exch_flag = 0;
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dmi_flag = 0;
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me_flag = 0;
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no_virial_fdotr_compute = 1;
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}
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/* ---------------------------------------------------------------------- */
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@ -82,92 +87,6 @@ PairSpin::~PairSpin()
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}
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}
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/* ---------------------------------------------------------------------- */
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void PairSpin::compute_magnetomech(int eflag, int vflag)
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{
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int i,j,ii,jj,inum,jnum,itype,jtype;
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double evdwl,ecoul;
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double xtmp,ytmp,ztmp;
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double fix,fiy,fiz,fjx,fjy,fjz;
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double cut_ex_2,cut_dmi_2,cut_me_2;
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double rsq,rd;
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int *ilist,*jlist,*numneigh,**firstneigh;
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evdwl = ecoul = 0.0;
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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double **x = atom->x;
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double **f = atom->f;
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double *mumag = atom->mumag;
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double **sp = atom->sp;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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int newton_pair = force->newton_pair;
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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// pair magneto-mechanics interactions
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// loop over neighbors of my atoms
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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spi[0] = sp[i][0];
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spi[1] = sp[i][1];
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spi[2] = sp[i][2];
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// loop on neighbors
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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j &= NEIGHMASK;
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spj[0] = sp[j][0];
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spj[1] = sp[j][1];
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spj[2] = sp[j][2];
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fi[0] = fi[1] = fi[2] = 0.0;
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fj[0] = fj[1] = fj[2] = 0.0;
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del[0] = del[1] = del[2] = 0.0;
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del[0] = x[j][0] - xtmp;
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del[1] = x[j][1] - ytmp;
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del[2] = x[j][2] - ztmp;
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rsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; //square or inter-atomic distance
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itype = type[i];
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jtype = type[j];
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// mech. exchange interaction
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if (exch_flag) {
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cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype];
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if (rsq <= cut_ex_2) {
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compute_exchange_mech(i,j,rsq,del,fi,fj,spi,spj);
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}
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}
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f[i][0] += fi[0];
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f[i][1] += fi[1];
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f[i][2] += fi[2];
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// think about this sign, - or + ?
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if (newton_pair || j < nlocal) {
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f[j][0] += fj[0];
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f[j][1] += fj[1];
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f[j][2] += fj[2];
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}
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}
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}
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if (vflag_fdotr) virial_fdotr_compute();
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}
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/* ---------------------------------------------------------------------- */
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void PairSpin::compute(int eflag, int vflag)
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@ -175,16 +94,19 @@ void PairSpin::compute(int eflag, int vflag)
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int i,j,ii,jj,inum,jnum,itype,jtype;
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double evdwl,ecoul;
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double xtmp,ytmp,ztmp;
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double fix,fiy,fiz,fjx,fjy,fjz;
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double fmix,fmiy,fmiz,fmjx,fmjy,fmjz;
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double cut_ex_2,cut_dmi_2,cut_me_2;
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double rsq,rd,delx,dely,delz;
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double cut_ex_2,cut_dmi_2,cut_me_2,cut_spin_pair_global2;
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double rsq,rd;
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int *ilist,*jlist,*numneigh,**firstneigh;
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evdwl = ecoul = 0.0;
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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cut_spin_pair_global2 = cut_spin_pair_global*cut_spin_pair_global;
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double **x = atom->x;
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double **f = atom->f;
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double **fm = atom->fm;
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double *mumag = atom->mumag;
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double **sp = atom->sp;
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@ -209,7 +131,7 @@ void PairSpin::compute(int eflag, int vflag)
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jnum = numneigh[i];
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spi[0] = sp[i][0];
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spi[1] = sp[i][1];
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spi[2] = sp[i][2];
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spi[2] = sp[i][2];
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// loop on neighbors
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for (jj = 0; jj < jnum; jj++) {
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@ -219,14 +141,18 @@ void PairSpin::compute(int eflag, int vflag)
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spj[1] = sp[j][1];
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spj[2] = sp[j][2];
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fi[0] = fi[1] = fi[2] = 0.0;
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fj[0] = fj[1] = fj[2] = 0.0;
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fmi[0] = fmi[1] = fmi[2] = 0.0;
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fmj[0] = fmj[1] = fmj[2] = 0.0;
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del[0] = del[1] = del[2] = 0.0;
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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// square or inter-atomic distance
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rsq = delx*delx + dely*dely + delz*delz;
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del[0] = x[j][0] - xtmp;
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del[1] = x[j][1] - ytmp;
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del[2] = x[j][2] - ztmp;
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// square of inter-atomic distance
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rsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2];
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itype = type[i];
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jtype = type[j];
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@ -236,6 +162,7 @@ void PairSpin::compute(int eflag, int vflag)
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cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype];
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if (rsq <= cut_ex_2) {
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compute_exchange(i,j,rsq,fmi,fmj,spi,spj);
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compute_exchange_mech(i,j,rsq,del,fi,fj,spi,spj);
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}
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}
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// dm interaction
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@ -253,15 +180,35 @@ void PairSpin::compute(int eflag, int vflag)
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}
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}
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f[i][0] += fi[0];
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f[i][1] += fi[1];
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f[i][2] += fi[2];
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fm[i][0] += fmi[0];
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fm[i][1] += fmi[1];
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fm[i][2] += fmi[2];
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if (newton_pair || j < nlocal) {
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/* if (newton_pair || j < nlocal) {*/
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if (newton_pair_spin) {
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f[j][0] += fj[0];
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f[j][1] += fj[1];
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f[j][2] += fj[2];
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fm[j][0] += fmj[0];
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fm[j][1] += fmj[1];
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fm[j][2] += fmj[2];
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}
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if (eflag) {
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if (rsq <= cut_spin_pair_global2) {
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evdwl -= mumag[i]*spi[0]*fmi[0];
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evdwl -= mumag[i]*spi[1]*fmi[1];
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evdwl -= mumag[i]*spi[2]*fmi[2];
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}
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}
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evdwl *= hbar;
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if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
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evdwl,ecoul,fi[0],fi[1],fi[2],del[0],del[1],del[2]);
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}
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}
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@ -289,7 +236,7 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *
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fmj[0] += Jex*spi[0];
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fmj[1] += Jex*spi[1];
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fmj[2] += Jex*spi[2];
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}
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/* ---------------------------------------------------------------------- */
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@ -639,7 +586,7 @@ void PairSpin::read_restart(FILE *fp)
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int i,j;
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int me = comm->me;
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for (i = 1; i <= atom->ntypes; i++)
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for (i = 1; i <= atom->ntypes; i++) {
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for (j = i; j <= atom->ntypes; j++) {
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if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
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MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
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@ -658,6 +605,7 @@ void PairSpin::read_restart(FILE *fp)
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MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world);
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}
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}
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}
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}
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@ -29,7 +29,6 @@ class PairSpin : public Pair {
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PairSpin(class LAMMPS *);
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virtual ~PairSpin();
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virtual void compute(int, int);
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virtual void compute_magnetomech(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_style();
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|
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@ -45,9 +44,7 @@ class PairSpin : public Pair {
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void compute_dmi(int, int, double *, double *, double *, double *);
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void compute_me(int, int, double *, double *, double *, double *);
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||||
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//Test for seq. integ.
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||||
//protected:
|
||||
int exch_flag,dmi_flag,me_flag;
|
||||
int exch_flag, dmi_flag, me_flag;
|
||||
double cut_spin_pair_global;
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||||
double cut_spin_dipolar_global;
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||||
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||||
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|
@ -55,7 +52,10 @@ class PairSpin : public Pair {
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double **cut_spin_dmi; // cutoff distance dmi
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||||
double **cut_spin_me; // cutoff distance me
|
||||
|
||||
protected:
|
||||
protected:
|
||||
int newton_pair_spin;
|
||||
double hbar;
|
||||
|
||||
double **J1_mag, **J1_mech; // exchange coeffs Jij
|
||||
double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue