diff --git a/in.co_magnetomech b/in.co_magnetomech index da9e5366f1..40a6d37a2c 100644 --- a/in.co_magnetomech +++ b/in.co_magnetomech @@ -63,6 +63,7 @@ pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co #pair_style pair/spin 4.0 #type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) pair_coeff * * pair/spin exchange 4.0 0.0446928 0.003496 1.4885 +#pair_coeff * * pair/spin exchange 4.0 0.0 0.003496 1.4885 #type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) #pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 #pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 @@ -76,8 +77,8 @@ neigh_modify every 1 check no delay 0 #Magnetic field fix #Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 +fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 #fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 @@ -85,7 +86,7 @@ fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 #fix 2 all langevin/spin 1.0 0.1 0.0 21 -fix 2 all langevin/spin 0.0 0.0 0.0 21 +fix 2 all langevin/spin 0.1 0.01 0.0 21 #Magnetic integration fix fix 3 all integration/spin mpi @@ -95,6 +96,14 @@ fix 3 all integration/spin mpi compute mag all compute/spin fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g +#compute mechanical energy +compute mech all pe +fix outmech all ave/time 1 1 10 c_mech file mech_Co_nodamp.dat format %20.16g + +#compute kinetic energy +compute kinetic all ke +fix outke all ave/time 1 1 10 c_kinetic file kinetic_Co_nodamp.dat format %20.16g + #Setting the timestep for the simulation (in ps) timestep 0.0001 @@ -106,6 +115,6 @@ timestep 0.0001 dump 1 all custom 100 dump_spin_MM.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 100000 +run 50000 #run 1 diff --git a/in.cobalt b/in.cobalt index ebc2017a5d..9fff327a51 100644 --- a/in.cobalt +++ b/in.cobalt @@ -59,7 +59,8 @@ set group all spin 1.72 1.0 0.0 0.0 #Magnetic exchange interaction coefficient for bulk fcc Cobalt pair_style pair/spin 4.0 #type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +#pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 #type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) #pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 #pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 @@ -72,19 +73,19 @@ neigh_modify every 1 check no delay 0 #Magnetic field fix #Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 +#fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 +fix 1 all force/spin anisotropy 0.00 0.0 0.0 1.0 #fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 1.0 0.1 0.0 21 +fix 2 all langevin/spin 0.0 0.0 0.0 21 #fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -fix 3 all nve/spin mpi +fix 3 all integration/spin mpi #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm @@ -102,6 +103,6 @@ timestep 0.0001 dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 20 -#run 1 +#run 10000 +run 1 diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 6018fc28f0..ccdaa13829 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -9,6 +9,12 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. + +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) ------------------------------------------------------------------------- */ #include @@ -30,16 +36,16 @@ using namespace LAMMPS_NS; AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) { molecular = 0; - mass_type = 1; //check why + mass_type = 1; // check why comm_x_only = 0; - comm_f_only = 1; + comm_f_only = 0; size_forward = 7; size_reverse = 6; size_border = 11; size_velocity = 3; - size_data_atom = 9; //to check later + size_data_atom = 10; // to check later size_data_vel = 4; xcol_data = 4; @@ -67,10 +73,11 @@ void AtomVecSpin::grow(int n) type = memory->grow(atom->type,nmax,"atom:type"); mask = memory->grow(atom->mask,nmax,"atom:mask"); image = memory->grow(atom->image,nmax,"atom:image"); + // allocating mech. quantities x = memory->grow(atom->x,nmax,3,"atom:x"); v = memory->grow(atom->v,nmax,3,"atom:v"); f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f"); - //Allocating mag. quantities + // allocating mag. quantities mumag = memory->grow(atom->mumag,nmax,"atom:mumag"); sp = memory->grow(atom->sp,nmax,4,"atom:sp"); fm = memory->grow(atom->fm,nmax*comm->nthreads,3,"atom:fm"); @@ -330,6 +337,7 @@ int AtomVecSpin::pack_reverse(int n, int first, double *buf) buf[m++] = fm[i][1]; buf[m++] = fm[i][2]; } + return m; } @@ -934,9 +942,9 @@ bigint AtomVecSpin::memory_usage() if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); - if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); if (atom->memcheck("mumag")) bytes += memory->usage(mumag,nmax); if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4); + if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); return bytes; } diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index f4b13926f0..aedc3efb3e 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -58,7 +58,7 @@ class AtomVecSpin : public AtomVec { int write_data_hybrid(FILE *, double *); bigint memory_usage(); - //Test force clear + // clear mag. and mech. forces void force_clear(int, size_t); @@ -66,8 +66,8 @@ class AtomVecSpin : public AtomVec { tagint *tag; int *type,*mask; imageint *image; - double **x,**v,**f; //MD quantities: position, velocity and force - double *mumag,**sp, **fm; //Magnetic quantities: mu, spin direction, magnetic force + double **x,**v,**f; // lattice quantities + double *mumag,**sp, **fm; // spin quantities }; diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index ed69a76229..140d6ce8ce 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -11,6 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + #include #include #include "atom.h" @@ -86,9 +91,9 @@ void ComputeSpin::compute_vector() double tx,ty,tz; int nlocal = atom->nlocal; - + // compute total magnetization and magnetic energy - // compute spin temperature; See Nurdin et al., Phys. Rev. E 61, 2000 + // compute spin temperature (Nurdin et al., Phys. Rev. E 61, 2000) for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (atom->mumag_flag && atom->sp_flag) { @@ -108,7 +113,7 @@ void ComputeSpin::compute_vector() } else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); } - + MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world); diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index daa34e9df6..9791d622a0 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -11,6 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + #include #include #include @@ -41,7 +46,7 @@ enum{CONSTANT,EQUAL}; FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg < 7) error->all(FLERR,"Illegal fix spin command"); + if (narg < 7) error->all(FLERR,"Illegal force/spin command"); // 7 arguments for a force/spin fix command: //(fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates) @@ -65,7 +70,7 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a zeeman_flag = aniso_flag = 0; if (strcmp(arg[3],"zeeman") == 0) { - if (narg != 8) error->all(FLERR,"Illegal fix zeeman command"); + if (narg != 8) error->all(FLERR,"Illegal force/spin command"); style = ZEEMAN; zeeman_flag = 1; H_field = force->numeric(FLERR,arg[4]); @@ -74,14 +79,14 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a Hz = force->numeric(FLERR,arg[7]); magfieldstyle = CONSTANT; } else if (strcmp(arg[3],"anisotropy") == 0) { - if (narg != 8) error->all(FLERR,"Illegal fix anisotropy command"); + if (narg != 8) error->all(FLERR,"Illegal force/spin command"); style = ANISOTROPY; aniso_flag = 1; Ka = force->numeric(FLERR,arg[4]); Kax = force->numeric(FLERR,arg[5]); Kay = force->numeric(FLERR,arg[6]); Kaz = force->numeric(FLERR,arg[7]); - } else error->all(FLERR,"Illegal fix force/spin command"); + } else error->all(FLERR,"Illegal force/spin command"); degree2rad = MY_PI/180.0; time_origin = update->ntimestep; @@ -115,12 +120,12 @@ int FixForceSpin::setmask() void FixForceSpin::init() { - const double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) - const double mub = 5.78901e-5; //in eV/T - const double gyro = mub/hbar; //in rad.THz/T + const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + const double mub = 5.78901e-5; // in eV/T + const double gyro = mub/hbar; // in rad.THz/T - H_field *= gyro; //in rad.THz - Ka /= hbar; //in rad.THz + H_field *= gyro; // in rad.THz + Ka /= hbar; // in rad.THz if (strstr(update->integrate_style,"respa")) { ilevel_respa = ((Respa *) update->integrate)->nlevels-1; @@ -131,15 +136,15 @@ void FixForceSpin::init() if (magstr) { magvar = input->variable->find(magstr); if (magvar < 0) - error->all(FLERR,"Variable name for fix magnetic field does not exist"); + error->all(FLERR,"Illegal force/spin command"); if (!input->variable->equalstyle(magvar)) - error->all(FLERR,"Variable for fix magnetic field is invalid style"); + error->all(FLERR,"Illegal force/spin command"); } varflag = CONSTANT; if (magfieldstyle != CONSTANT) varflag = EQUAL; - // set magnetic field components once and for all + // set magnetic field components if (varflag == CONSTANT) set_magneticforce(); memory->create(spi,3,"forcespin:spi"); @@ -168,26 +173,23 @@ void FixForceSpin::post_force(int vflag) if (varflag != CONSTANT) { modify->clearstep_compute(); modify->addstep_compute(update->ntimestep + 1); - set_magneticforce(); //Update value of the mag. field if time-dependent + set_magneticforce(); // update mag. field if time-dep. } -// double **x = atom->x; double **sp = atom->sp; double *mumag = atom->mumag; double **fm = atom->fm; const int nlocal = atom->nlocal; double scalar; - + eflag = 0; emag = 0.0; for (int i = 0; i < nlocal; i++) { fmi[0] = fmi[1] = fmi[2] = 0.0; - //if (style == ZEEMAN) { if (zeeman_flag) { compute_zeeman(i,fmi); } - //if (style == ANISOTROPY) { if (aniso_flag) { spi[0] = sp[i][0]; spi[1] = sp[i][1]; @@ -197,7 +199,9 @@ void FixForceSpin::post_force(int vflag) fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - } + + } + } @@ -226,7 +230,6 @@ void FixForceSpin::post_force_respa(int vflag, int ilevel, int iloop) } /* ---------------------------------------------------------------------- */ -//No acceleration for magnetic EOM, only a "magnetic force" void FixForceSpin::set_magneticforce() { if (style == ZEEMAN) { diff --git a/src/SPIN/fix_force_spin.h b/src/SPIN/fix_force_spin.h index a422abad2c..a31e2f888c 100644 --- a/src/SPIN/fix_force_spin.h +++ b/src/SPIN/fix_force_spin.h @@ -42,9 +42,9 @@ class FixForceSpin : public Fix { void compute_anisotropy(int, double *, double *); protected: - int style; + int style; // style of the magnetic force - double xmag, ymag, zmag; //Magnetic force + double xmag, ymag, zmag; // temp. force variables double degree2rad; int ilevel_respa; int time_origin; @@ -56,13 +56,16 @@ class FixForceSpin : public Fix { int magvar; char *magstr; - double H_field; //Zeeman field intensity and direction + // zeeman field intensity and direction + double H_field; double Hx, Hy, Hz; - double Ka; //Magnetic anisotropy intensity and direction + // magnetic anisotropy intensity and direction + double Ka; double Kax, Kay, Kaz; - double *spi, *fmi; //Temp var. in compute + // temp. spin variables + double *spi, *fmi; void set_magneticforce(); @@ -75,18 +78,10 @@ class FixForceSpin : public Fix { /* ERROR/WARNING messages: -E: Illegal ... command +E: Illegal force/spin command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Variable name for fix force/spin does not exist - -Self-explanatory. - -E: Variable for fix force/spin is invalid style - -Only equal-style variables can be used. - */ diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index d05f8b39ba..b09aabac05 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -11,6 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + #include #include #include @@ -45,7 +50,7 @@ enum{NONE,SPIN}; /* ---------------------------------------------------------------------- */ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : - FixNVE(lmp, narg, arg) + Fix(lmp, narg, arg) { if (narg != 4) error->all(FLERR,"Illegal fix integration/spin command"); @@ -68,9 +73,11 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : // error checks if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); - + magpair_flag = 0; exch_flag = dmi_flag = me_flag = 0; + magforce_flag = 0; zeeman_flag = aniso_flag = 0; + maglangevin_flag = 0; tdamp_flag = temp_flag = 0; lockpairspin = NULL; @@ -96,11 +103,25 @@ FixIntegrationSpin::~FixIntegrationSpin(){ /* ---------------------------------------------------------------------- */ +int FixIntegrationSpin::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE; + mask |= FINAL_INTEGRATE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + void FixIntegrationSpin::init() { - FixNVE::init(); + //FixNVE::init(); + // set timesteps + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; dts = update->dt; + memory->create(xi,3,"integrations:xi"); memory->create(sec,3,"integrations:sec"); memory->create(rsec,3,"integrations:rsec"); @@ -113,6 +134,7 @@ void FixIntegrationSpin::init() if (strstr(force->pair_style,"pair/spin")) { + magpair_flag = 1; lockpairspin = (PairSpin *) force->pair; } else if (strstr(force->pair_style,"hybrid/overlay")) { PairHybrid *lockhybrid = (PairHybrid *) force->pair; @@ -120,35 +142,48 @@ void FixIntegrationSpin::init() int ipair; for (ipair = 0; ipair < nhybrid_styles; ipair++) { if (strstr(lockhybrid->keywords[ipair],"pair/spin")) { + magpair_flag = 1; lockpairspin = (PairSpin *) lockhybrid->styles[ipair]; } } } else error->all(FLERR,"Illegal fix integration/spin command"); - // check errors, and handle simple hybrid (not overlay) + // check errors, and handle simple hybrid (not overlay), and no pair/spin interaction int iforce; - for (iforce = 0; iforce < modify->nfix; iforce++) - if (strstr(modify->fix[iforce]->style,"force/spin")) break; - lockforcespin = (FixForceSpin *) modify->fix[iforce]; + for (iforce = 0; iforce < modify->nfix; iforce++) { + if (strstr(modify->fix[iforce]->style,"force/spin")) { + magforce_flag = 1; + lockforcespin = (FixForceSpin *) modify->fix[iforce]; + } + } - for (iforce = 0; iforce < modify->nfix; iforce++) - if (strstr(modify->fix[iforce]->style,"langevin/spin")) break; - locklangevinspin = (FixLangevinSpin *) modify->fix[iforce]; + for (iforce = 0; iforce < modify->nfix; iforce++) { + if (strstr(modify->fix[iforce]->style,"langevin/spin")) { + maglangevin_flag = 1; + locklangevinspin = (FixLangevinSpin *) modify->fix[iforce]; + } + } - // set flags for the different magnetic interactions - if (lockpairspin->exch_flag == 1) exch_flag = 1; - if (lockpairspin->dmi_flag == 1) dmi_flag = 1; - if (lockpairspin->me_flag == 1) me_flag = 1; + // set flags for the different magnetic interactionsi + if (magpair_flag) { + if (lockpairspin->exch_flag == 1) exch_flag = 1; + if (lockpairspin->dmi_flag == 1) dmi_flag = 1; + if (lockpairspin->me_flag == 1) me_flag = 1; + } - if (lockforcespin->zeeman_flag == 1) zeeman_flag = 1; - if (lockforcespin->aniso_flag == 1) aniso_flag = 1; + if (magforce_flag) { + if (lockforcespin->zeeman_flag == 1) zeeman_flag = 1; + if (lockforcespin->aniso_flag == 1) aniso_flag = 1; + } - if (locklangevinspin->tdamp_flag == 1) tdamp_flag = 1; - if (locklangevinspin->temp_flag == 1) temp_flag = 1; + if (maglangevin_flag) { + if (locklangevinspin->tdamp_flag == 1) tdamp_flag = 1; + if (locklangevinspin->temp_flag == 1) temp_flag = 1; + } // perform the sectoring if mpi integration - if (mpi_flag == 1) sectoring(); + if (mpi_flag) sectoring(); } @@ -171,11 +206,15 @@ void FixIntegrationSpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; + printf("before mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]); + // compute and add magneto-mech. force - if (exch_flag) { - lockpairspin->compute_magnetomech(0,vflag); + if (magpair_flag == 1) { + if (exch_flag) lockpairspin->compute_magnetomech(0,vflag); } + printf("after mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]); + // update half v all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -263,7 +302,7 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) const int newton_pair = force->newton_pair; // add test here - if (exch_flag == 1 || dmi_flag == 1 || me_flag == 1 ) { + if (magpair_flag) { inum = lockpairspin->list->inum; ilist = lockpairspin->list->ilist; numneigh = lockpairspin->list->numneigh; @@ -286,9 +325,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) // force computation for spin i i = ilist[ii]; - // clear atom i - fm[i][0] = fm[i][1] = fm[i][2] = 0.0; - spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; @@ -316,50 +352,54 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) itype = type[ii]; jtype = type[j]; - if (exch_flag) { - cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]); - if (rsq <= cut_ex_2) { - lockpairspin->compute_exchange(i,j,rsq,fmi,fmj,spi,spj); - } - } - - if (dmi_flag) { - cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]); - if (rsq <= cut_dmi_2) { - lockpairspin->compute_dmi(i,j,fmi,fmj,spi,spj); - } - } - - if (me_flag) { - cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]); - if (rsq <= cut_me_2) { - lockpairspin->compute_me(i,j,fmi,fmj,spi,spj); - } - } - - } - - // post force - if (zeeman_flag) { - lockforcespin->compute_zeeman(i,fmi); - } - - if (aniso_flag) { - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - lockforcespin->compute_anisotropy(i,spi,fmi); - } - - if (tdamp_flag) { - locklangevinspin->add_tdamping(spi,fmi); - } - - if (temp_flag) { - locklangevinspin->add_temperature(fmi); + if (magpair_flag) { // mag. pair inter. + double temp_cut; + if (exch_flag) { // exchange + temp_cut = lockpairspin->cut_spin_exchange[itype][jtype]; + cut_ex_2 = temp_cut*temp_cut; + if (rsq <= cut_ex_2) { + lockpairspin->compute_exchange(i,j,rsq,fmi,fmj,spi,spj); + } + } + if (dmi_flag) { // dmi + temp_cut = lockpairspin->cut_spin_dmi[itype][jtype]; + cut_dmi_2 = temp_cut*temp_cut; + if (rsq <= cut_dmi_2) { + lockpairspin->compute_dmi(i,j,fmi,fmj,spi,spj); + } + } + if (me_flag) { // me + temp_cut = lockpairspin->cut_spin_me[itype][jtype]; + cut_me_2 = temp_cut*temp_cut; + if (rsq <= cut_me_2) { + lockpairspin->compute_me(i,j,fmi,fmj,spi,spj); + } + } + } } - - // replace the magnetic force by its new value + + if (magforce_flag) { // mag. forces + if (zeeman_flag) { // zeeman + lockforcespin->compute_zeeman(i,fmi); + } + if (aniso_flag) { // aniso + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + lockforcespin->compute_anisotropy(i,spi,fmi); + } + } + + if (maglangevin_flag) { // mag. langevin + if (tdamp_flag) { // trans. damping + locklangevinspin->add_tdamping(spi,fmi); + } + if (temp_flag) { // temp. + locklangevinspin->add_temperature(fmi); + } + } + + // replace the mag. force i by its new value fm[i][0] = fmi[0]; fm[i][1] = fmi[1]; fm[i][2] = fmi[2]; @@ -397,7 +437,7 @@ void FixIntegrationSpin::sectoring() nsectors = sec[0]*sec[1]*sec[2]; if (mpi_flag == 1 && nsectors != 8) - error->all(FLERR,"System too small for sectoring operation"); + error->all(FLERR,"Illegal sectoring operation"); rsec[0] = rsx; rsec[1] = rsy; @@ -406,17 +446,6 @@ void FixIntegrationSpin::sectoring() if (sec[1] == 2) rsec[1] = rsy/2.0; if (sec[2] == 2) rsec[2] = rsz/2.0; - /* - if (2.0 * rv >= rsx && sec[0] >= 2) - error->all(FLERR,"Illegal number of sectors"); - - if (2.0 * rv >= rsy && sec[1] >= 2) - error->all(FLERR,"Illegal number of sectors"); - - if (2.0 * rv >= rsz && sec[2] >= 2) - error->all(FLERR,"Illegal number of sectors"); -*/ - } /* ---------------------------------------------------------------------- */ @@ -501,9 +530,9 @@ void FixIntegrationSpin::final_integrate() int *type = atom->type; int *mask = atom->mask; - // compute and add exchange magneto-mech. force - if (exch_flag) { - lockpairspin->compute_magnetomech(0,0); + // compute and add magneto-mech. force + if (magpair_flag == 1) { + if (exch_flag) lockpairspin->compute_magnetomech(0,0); } // update half v for all particles diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index ff85dedc03..96f0035919 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -17,43 +17,57 @@ FixStyle(integration/spin,FixIntegrationSpin) #else -#ifndef LMP_FIX_NVE_SPIN_H -#define LMP_FIX_NVE_SPIN_H +#ifndef LMP_FIX_INTEGRATION_SPIN_H +#define LMP_FIX_INTEGRATION_SPIN_H -#include "fix_nve.h" +#include "fix.h" namespace LAMMPS_NS { -class FixIntegrationSpin : public FixNVE { +class FixIntegrationSpin : public Fix { public: FixIntegrationSpin(class LAMMPS *, int, char **); virtual ~FixIntegrationSpin(); + int setmask(); void init(); virtual void initial_integrate(int); - void AdvanceSingleSpin(int, double, double **, double **); virtual void final_integrate(); - void ComputeInteractionsSpin(int); - void sectoring(); + // compute and advance single spin + void ComputeInteractionsSpin(int); + void AdvanceSingleSpin(int, double, double **, double **); + + // sectoring operations + void sectoring(); int coords2sector(double *); protected: int extra, mpi_flag; - double dts; + + // vel., force, and spin timesteps + double dtv,dtf,dts; + // mag. interaction flags + int magpair_flag; int exch_flag, dmi_flag, me_flag; + int magforce_flag; int zeeman_flag, aniso_flag; + int maglangevin_flag; int tdamp_flag, temp_flag; + // pointers to mag. interaction classes class PairHybrid *lockhybrid; class PairSpin *lockpairspin; class FixForceSpin *lockforcespin; class FixLangevinSpin *locklangevinspin; - double *spi, *spj, *fmi, *fmj; //Temp var. + // temporary variables double *xi; + double *spi, *spj; + double *fmi, *fmj; + // sectoring variables int nsectors; int *sec, *seci; double *rsec; @@ -67,27 +81,19 @@ class FixIntegrationSpin : public FixNVE { /* ERROR/WARNING messages: -E: Illegal ... command +E: Illegal fix integration/spin command -Self-explanatory. Check the input script syntax and compare to the +Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Fix nve/sphere requires atom style sphere +E: Fix integration/spin requires spin attribute mumag -Self-explanatory. +An atom/spin style with this attribute is needed. -E: Fix nve/sphere update dipole requires atom attribute mu - -An atom style with this attribute is needed. - -E: Fix nve/sphere requires extended particles - -This fix can only be used for particles of a finite size. - -E: Fix nve/sphere dlm must be used with update dipole - -The DLM algorithm can only be used in conjunction with update dipole. +E: Illegal sectoring operation +The number of processes does not match the size of the system. +See the documentation of the sectoring method. */ diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index 53caa7391e..4f59f8f4d7 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -12,8 +12,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally - Aidan Thompson (SNL) GJF formulation + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) ------------------------------------------------------------------------- */ #include @@ -51,7 +51,7 @@ using namespace MathConst; FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), id_temp(NULL), random(NULL) { - if (narg != 7) error->all(FLERR,"Illegal fix langevin/spin command"); + if (narg != 7) error->all(FLERR,"Illegal langevin/spin command"); dynamic_group_allow = 1; scalar_flag = 1; @@ -65,7 +65,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : seed = force->inumeric(FLERR,arg[6]); if (alpha_t < 0.0) { - error->all(FLERR,"Illegal fix/langevin/spin command"); + error->all(FLERR,"Illegal langevin/spin command"); } else if (alpha_t == 0.0) { tdamp_flag = 0; } else { @@ -73,7 +73,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : } if (alpha_l < 0.0) { - error->all(FLERR,"Illegal fix/langevin/spin command"); + error->all(FLERR,"Illegal langevin/spin command"); } else if (alpha_l == 0.0) { ldamp_flag = 0; } else { @@ -81,7 +81,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : } if (temp < 0.0) { - error->all(FLERR,"Illegal fix/langevin/spin command"); + error->all(FLERR,"Illegal langevin/spin command"); } else if (temp == 0.0) { temp_flag = 0; } else { @@ -201,8 +201,9 @@ void FixLangevinSpin::add_tdamping(double *spi, double *fmi) double cpx = fmi[1]*spi[2] - fmi[2]*spi[1]; double cpy = fmi[2]*spi[0] - fmi[0]*spi[2]; double cpz = fmi[0]*spi[1] - fmi[1]*spi[0]; - - fmi[0] -= alpha_t*cpx;//Taking the damping value away + + // taking away the transverse damping + fmi[0] -= alpha_t*cpx; fmi[1] -= alpha_t*cpy; fmi[2] -= alpha_t*cpz; } @@ -212,7 +213,8 @@ void FixLangevinSpin::add_temperature(double *fmi) { //#define GAUSSIAN_R #if defined GAUSSIAN_R - double rx = sigma*random->gaussian();//Drawing random dist + // drawing gausian random dist + double rx = sigma*random->gaussian(); double ry = sigma*random->gaussian(); double rz = sigma*random->gaussian(); #else @@ -221,11 +223,13 @@ void FixLangevinSpin::add_temperature(double *fmi) double rz = sigma*(random->uniform() - 0.5); #endif - fmi[0] += rx;//Adding random field + // adding the random field + fmi[0] += rx; fmi[1] += ry; fmi[2] += rz; - - fmi[0] *= Gil_factor;//Multiplying by Gilbert's prefactor + + // adding Gilbert's prefactor + fmi[0] *= Gil_factor; fmi[1] *= Gil_factor; fmi[2] *= Gil_factor; diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index a6b9bc5df3..2fe6c6fab5 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -33,15 +33,19 @@ class FixLangevinSpin : public Fix { void setup(int); virtual void post_force(int); void post_force_respa(int, int, int); + // add transverse damping and temperature void add_tdamping(double *, double *); void add_temperature(double *); + // associated flags int tdamp_flag, ldamp_flag, temp_flag; protected: double *spi, *fmi; - double alpha_t, alpha_l; //Transverse and long. damping value - double dts,temp,D,sigma;//timestep, temp, noise - double Gil_factor;//Gilbert's prefactor + // transverse and longitudinal damping coeff. + double alpha_t, alpha_l; + // timestep, temperature, noise intensity + double dts,temp,D,sigma; + double Gil_factor; char *id_temp; class Compute *temperature; @@ -60,7 +64,7 @@ class FixLangevinSpin : public Fix { /* ERROR/WARNING messages: -E: Illegal ... command +E: Illegal langevin/spin command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 689e3f8844..b62fd867de 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -11,6 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + #include #include #include @@ -48,9 +53,10 @@ PairSpin::~PairSpin() memory->destroy(setflag); memory->destroy(cut_spin_exchange); - memory->destroy(J_1); - memory->destroy(J_2); - memory->destroy(J_2); + memory->destroy(J1_mag); + memory->destroy(J1_mech); + memory->destroy(J2); + memory->destroy(J3); memory->destroy(cut_spin_dmi); memory->destroy(DM); @@ -70,6 +76,7 @@ PairSpin::~PairSpin() memory->destroy(fj); memory->destroy(fmi); memory->destroy(fmj); + memory->destroy(del); memory->destroy(cutsq); } @@ -85,7 +92,7 @@ void PairSpin::compute_magnetomech(int eflag, int vflag) double xtmp,ytmp,ztmp; double fix,fiy,fiz,fjx,fjy,fjz; double cut_ex_2,cut_dmi_2,cut_me_2; - double rsq,rd,delx,dely,delz; + double rsq,rd; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; @@ -119,21 +126,21 @@ void PairSpin::compute_magnetomech(int eflag, int vflag) spi[1] = sp[i][1]; spi[2] = sp[i][2]; - //Loop on Neighbors + // loop on neighbors for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; spj[0] = sp[j][0]; spj[1] = sp[j][1]; spj[2] = sp[j][2]; - fi[0] = fi[1] = fi[2] = 0.0; fj[0] = fj[1] = fj[2] = 0.0; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance + del[0] = del[1] = del[2] = 0.0; + + del[0] = x[j][0] - xtmp; + del[1] = x[j][1] - ytmp; + del[2] = x[j][2] - ztmp; + rsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; //square or inter-atomic distance itype = type[i]; jtype = type[j]; @@ -141,7 +148,7 @@ void PairSpin::compute_magnetomech(int eflag, int vflag) if (exch_flag) { cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; if (rsq <= cut_ex_2) { - compute_exchange_mech(i,j,rsq,fi,fj,spi,spj); + compute_exchange_mech(i,j,rsq,del,fi,fj,spi,spj); } } @@ -204,7 +211,7 @@ void PairSpin::compute(int eflag, int vflag) spi[1] = sp[i][1]; spi[2] = sp[i][2]; - //Loop on Neighbors + // loop on neighbors for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; @@ -218,25 +225,27 @@ void PairSpin::compute(int eflag, int vflag) delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance + // square or inter-atomic distance + rsq = delx*delx + dely*dely + delz*delz; + itype = type[i]; jtype = type[j]; - //Exchange interaction + // exchange interaction if (exch_flag) { cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; if (rsq <= cut_ex_2) { compute_exchange(i,j,rsq,fmi,fmj,spi,spj); } } - //DM interaction + // dm interaction if (dmi_flag){ cut_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; if (rsq <= cut_dmi_2){ compute_dmi(i,j,fmi,fmj,spi,spj); } } - //ME interaction + // me interaction if (me_flag){ cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; if (rsq <= cut_me_2){ @@ -249,12 +258,12 @@ void PairSpin::compute(int eflag, int vflag) fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - fm[j][0] += fmj[0]; - fm[j][1] += fmj[1]; - fm[j][2] += fmj[2]; - } + fm[j][0] += fmj[0]; + fm[j][1] += fmj[1]; + fm[j][2] += fmj[2]; } - } + } + } if (vflag_fdotr) virial_fdotr_compute(); } @@ -264,14 +273,13 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double * { int *type = atom->type; int itype, jtype; - //double dmix,dmiy,dmiz; double Jex, ra; itype = type[i]; jtype = type[j]; - ra = rsq/J_3[itype][jtype]/J_3[itype][jtype]; - Jex = 4.0*J_1[itype][jtype]*ra; - Jex *= (1.0-J_2[itype][jtype]*ra); + ra = rsq/J3[itype][jtype]/J3[itype][jtype]; + Jex = 4.0*J1_mag[itype][jtype]*ra; + Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); fmi[0] += Jex*spj[0]; @@ -285,29 +293,29 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double * } /* ---------------------------------------------------------------------- */ -void PairSpin::compute_exchange_mech(int i, int j, double rsq, double *fmi, double *fmj, double *spi, double *spj) +void PairSpin::compute_exchange_mech(int i, int j, double rsq, double *del, double *fi, double *fj, double *spi, double *spj) { int *type = atom->type; int itype, jtype; - //double dmix,dmiy,dmiz; - double Jex_mech, ra, rr; + double Jex, Jex_mech, ra, rr; itype = type[i]; jtype = type[j]; - - ra = rsq/J_3[itype][jtype]/J_3[itype][jtype]; - rr = sqrt(rsq)/J_3[itype][jtype]/J_3[itype][jtype]; - Jex_mech = 1.0-2.0*J_2[itype][jtype]*ra; - Jex_mech -= ra*(1.0-J_2[itype][jtype]*ra); - Jex_mech *= 8.0*J_1[itype][jtype]*rr*exp(-ra); + Jex = J1_mech[itype][jtype]; + ra = rsq/J3[itype][jtype]/J3[itype][jtype]; + rr = sqrt(rsq)/J3[itype][jtype]/J3[itype][jtype]; - fi[0] += Jex_mech*spi[0]*spj[0]; - fi[1] += Jex_mech*spi[1]*spj[1]; - fi[2] += Jex_mech*spi[2]*spj[2]; + Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); + Jex_mech *= 8.0*Jex*rr*exp(-ra); + Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + fi[0] += Jex_mech*del[0]; + fi[1] += Jex_mech*del[1]; + fi[2] += Jex_mech*del[2]; - fj[0] += Jex_mech*spi[0]*spj[0]; - fj[1] += Jex_mech*spi[1]*spj[1]; - fj[2] += Jex_mech*spi[2]*spj[2]; + fj[0] -= Jex_mech*del[0]; + fj[1] -= Jex_mech*del[1]; + fj[2] -= Jex_mech*del[2]; } @@ -386,9 +394,10 @@ void PairSpin::allocate() setflag[i][j] = 0; memory->create(cut_spin_exchange,n+1,n+1,"pair:cut_spin_exchange"); - memory->create(J_1,n+1,n+1,"pair:J_1"); - memory->create(J_2,n+1,n+1,"pair:J_2"); - memory->create(J_3,n+1,n+1,"pair:J_3"); + memory->create(J1_mag,n+1,n+1,"pair:J1_mag"); + memory->create(J1_mech,n+1,n+1,"pair:J1_mech"); + memory->create(J2,n+1,n+1,"pair:J2"); + memory->create(J3,n+1,n+1,"pair:J3"); memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi"); memory->create(DM,n+1,n+1,"pair:DM"); @@ -404,10 +413,11 @@ void PairSpin::allocate() memory->create(spi,3,"pair:spi"); memory->create(spj,3,"pair:spj"); - memory->create(fi,3,"pair:fmi"); - memory->create(fj,3,"pair:fmj"); + memory->create(fi,3,"pair:fi"); + memory->create(fj,3,"pair:fj"); memory->create(fmi,3,"pair:fmi"); memory->create(fmj,3,"pair:fmj"); + memory->create(del,3,"pair:del"); memory->create(cutsq,n+1,n+1,"pair:cutsq"); @@ -461,17 +471,18 @@ void PairSpin::coeff(int narg, char **arg) force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); const double rij = force->numeric(FLERR,arg[3]); - const double J1 = (force->numeric(FLERR,arg[4]))/hbar; - const double J2 = force->numeric(FLERR,arg[5]); - const double J3 = force->numeric(FLERR,arg[6]); + const double j1 = (force->numeric(FLERR,arg[4])); + const double j2 = force->numeric(FLERR,arg[5]); + const double j3 = force->numeric(FLERR,arg[6]); int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { cut_spin_exchange[i][j] = rij; - J_1[i][j] = J1; - J_2[i][j] = J2; - J_3[i][j] = J3; + J1_mag[i][j] = j1/hbar; + J1_mech[i][j] = j1; + J2[i][j] = j2; + J3[i][j] = j3; setflag[i][j] = 1; count++; } @@ -592,9 +603,10 @@ void PairSpin::write_restart(FILE *fp) fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { if (exch_flag){ - fwrite(&J_1[i][j],sizeof(double),1,fp); - fwrite(&J_2[i][j],sizeof(double),1,fp); - fwrite(&J_3[i][j],sizeof(double),1,fp); + fwrite(&J1_mag[i][j],sizeof(double),1,fp); + fwrite(&J1_mech[i][j],sizeof(double),1,fp); + fwrite(&J2[i][j],sizeof(double),1,fp); + fwrite(&J3[i][j],sizeof(double),1,fp); fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); } if (dmi_flag) { @@ -633,14 +645,16 @@ void PairSpin::read_restart(FILE *fp) MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&J_1[i][j],sizeof(double),1,fp); - fread(&J_2[i][j],sizeof(double),1,fp); - fread(&J_2[i][j],sizeof(double),1,fp); + fread(&J1_mag[i][j],sizeof(double),1,fp); + fread(&J1_mech[i][j],sizeof(double),1,fp); + fread(&J2[i][j],sizeof(double),1,fp); + fread(&J2[i][j],sizeof(double),1,fp); fread(&cut_spin_exchange[i][j],sizeof(double),1,fp); } - MPI_Bcast(&J_1[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&J_2[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&J_3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J1_mag[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J1_mech[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J3[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world); } } diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 36469d5acf..7ef78f2767 100755 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -41,7 +41,7 @@ class PairSpin : public Pair { void read_restart_settings(FILE *); void compute_exchange(int, int, double, double *, double *,double *, double *); - void compute_exchange_mech(int, int, double, double *, double *,double *, double *); + void compute_exchange_mech(int, int, double, double *, double *, double *,double *, double *); void compute_dmi(int, int, double *, double *, double *, double *); void compute_me(int, int, double *, double *, double *, double *); @@ -56,18 +56,19 @@ class PairSpin : public Pair { double **cut_spin_me; // cutoff distance me protected: - double **J_1, **J_2, **J_3; // exchange coeffs Jij - // J1 in eV, J2 adim and J3 in Ang - double **DM; - double **v_dmx, **v_dmy, **v_dmz;// DMI coeffs - // DM int. in eV, v direction + double **J1_mag, **J1_mech; // exchange coeffs Jij + double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang - double **ME; // ME in eV - double **v_mex, **v_mey, **v_mez;// ME direction + double **DM; // dmi coeff in eV + double **v_dmx, **v_dmy, **v_dmz;// dmi direction - double *spi, *spj; + double **ME; // me coeff in eV + double **v_mex, **v_mey, **v_mez;// me direction + + double *spi, *spj; // temp. spin vals. in compute double *fi, *fj; // temp. mech. forces in compute double *fmi, *fmj; // temp. mag. forces in compute + double *del; // inter atomic distances void allocate(); }; @@ -79,7 +80,7 @@ class PairSpin : public Pair { /* ERROR/WARNING messages: -E: Incorrect args in pair_style command +E: Incorrect args in pair_spin command Self-explanatory.