diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 7a3b1d0913..1cb99e2c6e 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -1,6 +1,3 @@ -<<<<<<< HEAD -<<<<<<< HEAD -# start a spin-lattice simulation from a data file clear units metal dimension 3 @@ -10,36 +7,13 @@ atom_style spin # necessary for the serial algorithm (sametag) atom_modify map array - read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data -======= -======= -# start a spin-lattice simulation from a data file ->>>>>>> Commit modifs before release 1 (03/26/18) -clear -units metal -dimension 3 -boundary p p p - -atom_style spin - -# necessary for the serial algorithm (sametag) -atom_modify map array - -<<<<<<< HEAD ->>>>>>> Commit before meeting 032218 -======= -read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data ->>>>>>> Commit modifs before release 1 (03/26/18) mass 1 58.93 -# define magneto-mechanical potentials and forces -<<<<<<< HEAD -<<<<<<< HEAD -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 1.0 bin neigh_modify every 1 check no delay 0 @@ -51,32 +25,6 @@ fix 3 all nve/spin lattice yes timestep 0.0001 # define outputs and computes -======= -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 -======= -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 ->>>>>>> Commit modifs before release 1 (03/26/18) - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -<<<<<<< HEAD -# define outputs ->>>>>>> Commit before meeting 032218 -======= -# define outputs and computes ->>>>>>> Commit modifs before release 1 (03/26/18) compute out_mag all compute/spin compute out_pe all pe @@ -92,21 +40,7 @@ thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g -<<<<<<< HEAD -<<<<<<< HEAD compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] run 100 -======= -dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz - -run 10000 ->>>>>>> Commit before meeting 032218 -======= -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 ->>>>>>> Commit modifs before release 1 (03/26/18) - diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index 5970953b30..371e48a946 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -13,7 +13,7 @@ lattice fcc 3.54 region box block 0.0 5.0 0.0 5.0 0.0 5.0 create_box 1 box -read_dump ../examples/SPIN/Norm_randXY_8x8x32.dump 0 x y z box yes +read_dump ../examples/SPIN/read_restart/Norm_randXY_8x8x32.dump 0 x y z box yes create_atoms 1 box @@ -27,9 +27,9 @@ velocity all create 200 4928459 rot yes dist gaussian # define magneto-mechanical potentials and forces -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 1.0 bin neigh_modify every 1 check no delay 0 diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart index 2b2e9e0622..6848da0154 100644 --- a/examples/SPIN/read_restart/in.spin.write_restart +++ b/examples/SPIN/read_restart/in.spin.write_restart @@ -22,9 +22,9 @@ mass 1 58.93 set group all spin/random 31 1.72 velocity all create 100 4928459 rot yes dist gaussian -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 3d5de8fb03..ab3bab2487 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -74,7 +74,7 @@ void ComputeSpin::init() void ComputeSpin::compute_vector() { - int i, index; + int i; int countsp, countsptot; double mag[4], magtot[4]; double magenergy, magenergytot; @@ -92,10 +92,7 @@ void ComputeSpin::compute_vector() tempdenom = tempdenomtot = 0.0; spintemperature = 0.0; - double **x = atom->x; int *mask = atom->mask; - int *type = atom->type; - imageint *image = atom->image; double **sp = atom->sp; double **fm = atom->fm; double tx,ty,tz; diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index aa017a12b8..c7f75b0cd4 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -117,7 +117,6 @@ void FixLangevinSpin::init() { // fix_langevin_spin has to be the last defined fix - int after = 0; int flag_force = 0; int flag_lang = 0; for (int i = 0; i < modify->nfix; i++) { diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index d94103dd7f..7eafc92dfd 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -258,14 +258,11 @@ void FixNVESpin::init() void FixNVESpin::initial_integrate(int vflag) { - double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; - double spi[3], fmi[3]; + double dtfm; double **x = atom->x; double **v = atom->v; double **f = atom->f; - double **sp = atom->sp; - double **fm = atom->fm; double *rmass = atom->rmass; double *mass = atom->mass; int nlocal = atom->nlocal; @@ -422,17 +419,11 @@ void FixNVESpin::pre_neighbor() void FixNVESpin::ComputeInteractionsSpin(int i) { - const int nlocal = atom->nlocal; double spi[3], fmi[3]; double **sp = atom->sp; double **fm = atom->fm; - int eflag = 1; - int vflag = 0; - - int pair_compute_flag = 1; - // force computation for spin i spi[0] = sp[i][0]; @@ -564,13 +555,12 @@ void FixNVESpin::AdvanceSingleSpin(int i) int *sametag = atom->sametag; double **sp = atom->sp; double **fm = atom->fm; - double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy,dts2; + double msq,scale,fm2,energy,dts2; double cp[3],g[3]; cp[0] = cp[1] = cp[2] = 0.0; g[0] = g[1] = g[2] = 0.0; fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]); - fmsq = sqrt(fm2); energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]); dts2 = dts*dts; @@ -622,10 +612,8 @@ void FixNVESpin::AdvanceSingleSpin(int i) void FixNVESpin::final_integrate() { - double dtfm,msq,scale,fm2,fmsq,energy; - double cp[3],g[3]; + double dtfm; - double **x = atom->x; double **v = atom->v; double **f = atom->f; double *rmass = atom->rmass; diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index c7d88ef605..70781c6d8c 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -80,10 +80,10 @@ friend class PairSpin; // stacking variables for sectoring algorithm - int *stack_head; // index of first atom in backward_stacks - int *stack_foot; // index of first atom in forward_stacks - int *backward_stacks; // index of next atom in backward stack - int *forward_stacks; // index of next atom in forward stack + int *stack_head; // index of first atom in backward_stacks + int *stack_foot; // index of first atom in forward_stacks + int *backward_stacks; // index of next atom in backward stack + int *forward_stacks; // index of next atom in forward stack }; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 67984a6009..4ee5e87540 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -183,7 +183,6 @@ void FixPrecessionSpin::post_force(int vflag) double **fm = atom->fm; double spi[3], fmi[3]; const int nlocal = atom->nlocal; - double scalar; eflag = 0; emag = 0.0; diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 8e1b961794..c89ddd085a 100755 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -283,9 +283,9 @@ void PairSpinDmi::compute(int eflag, int vflag) // compute magnetic and mechanical components of soc_dmi if (rsq <= local_cut2) { - compute_dmi(i,j,rsq,eij,fmi,spi,spj); + compute_dmi(i,j,eij,fmi,spj); if (lattice_flag) { - compute_dmi_mech(i,j,fi,spi,spj); + compute_dmi_mech(fi); } } @@ -321,33 +321,25 @@ void PairSpinDmi::compute(int eflag, int vflag) void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) { - - const int nlocal = atom->nlocal; int *type = atom->type; double **x = atom->x; double **sp = atom->sp; double local_cut2; double xi[3], rij[3], eij[3]; - double spi[3], spj[3]; + double spj[3]; - int iexchange, idmi, ineel, ime; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; double rsq, inorm; - inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; i = ilist[ii]; itype = type[i]; - - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; xi[0] = x[i][0]; xi[1] = x[i][1]; @@ -378,7 +370,7 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; if (rsq <= local_cut2) { - compute_dmi(i,j,rsq,eij,fmi,spi,spj); + compute_dmi(i,j,eij,fmi,spj); } } @@ -389,7 +381,7 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) compute the dmi interaction between spin i and spin j ------------------------------------------------------------------------- */ -void PairSpinDmi::compute_dmi(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) +void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -410,7 +402,7 @@ void PairSpinDmi::compute_dmi(int i, int j, double rsq, double eij[3], double fm compute the mechanical force due to the dmi interaction between atom i and atom j ------------------------------------------------------------------------- */ -void PairSpinDmi::compute_dmi_mech(int i, int j, double fi[3], double spi[3], double spj[3]) +void PairSpinDmi::compute_dmi_mech(double fi[3]) { fi[0] += 0.0; fi[1] += 0.0; diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index 108acf21e7..cbd234c192 100755 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -37,8 +37,8 @@ class PairSpinDmi : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_dmi(int, int, double, double *, double *, double *, double *); - void compute_dmi_mech(int, int, double *, double *, double *); + void compute_dmi(int, int, double *, double *, double *); + void compute_dmi_mech(double *); void write_restart(FILE *); void read_restart(FILE *); diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 04504cfe12..36708293f7 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -140,7 +140,7 @@ void PairSpinExchange::coeff(int narg, char **arg) } /* ---------------------------------------------------------------------- - init specific to this pair style + init specific to this pair style ------------------------------------------------------------------------- */ void PairSpinExchange::init_style() @@ -273,7 +273,7 @@ void PairSpinExchange::compute(int eflag, int vflag) // compute exchange interaction if (rsq <= local_cut2) { - compute_exchange(i,j,rsq,fmi,spi,spj); + compute_exchange(i,j,rsq,fmi,spj); if (lattice_flag) { compute_exchange_mech(i,j,rsq,eij,fi,spi,spj); } @@ -316,22 +316,19 @@ void PairSpinExchange::compute(int eflag, int vflag) void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) { - const int nlocal = atom->nlocal; int *type = atom->type; double **x = atom->x; double **sp = atom->sp; double local_cut2; double xi[3], rij[3]; - double spi[3], spj[3]; + double spj[3]; - int iexchange, idmi, ineel, ime; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; double rsq; - inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -339,10 +336,6 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) i = ilist[ii]; itype = type[i]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -367,7 +360,7 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; if (rsq <= local_cut2) { - compute_exchange(i,j,rsq,fmi,spi,spj); + compute_exchange(i,j,rsq,fmi,spj); } } @@ -378,7 +371,7 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) compute exchange interaction between spins i and j ------------------------------------------------------------------------- */ -void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double spi[3], double spj[3]) +void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double spj[3]) { int *type = atom->type; int itype, jtype; diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 07536a18bd..89b35c1bd8 100755 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -37,7 +37,7 @@ class PairSpinExchange : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_exchange(int, int, double, double *, double *, double *); + void compute_exchange(int, int, double, double *, double *); void compute_exchange_mech(int, int, double, double *, double *, double *, double *); void write_restart(FILE *); diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp index f01fd23dd5..cbc8ae3cd1 100755 --- a/src/SPIN/pair_spin_me.cpp +++ b/src/SPIN/pair_spin_me.cpp @@ -282,7 +282,7 @@ void PairSpinMe::compute(int eflag, int vflag) // compute me interaction if (rsq <= local_cut2) { - compute_me(i,j,rsq,eij,fmi,spi,spj); + compute_me(i,j,rsq,eij,fmi,spj); if (lattice_flag) { compute_me_mech(i,j,fi,spi,spj); } @@ -320,23 +320,19 @@ void PairSpinMe::compute(int eflag, int vflag) void PairSpinMe::compute_single_pair(int ii, double fmi[3]) { - - const int nlocal = atom->nlocal; int *type = atom->type; double **x = atom->x; double **sp = atom->sp; double local_cut2; double xi[3], rij[3], eij[3]; - double spi[3], spj[3]; + double spj[3]; - int iexchange, idmi, ineel, ime; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; double rsq, inorm; - inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -344,10 +340,6 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) i = ilist[ii]; itype = type[i]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -378,7 +370,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) eij[2] = inorm*rij[2]; if (rsq <= local_cut2) { - compute_me(i,j,rsq,eij,fmi,spi,spj); + compute_me(i,j,rsq,eij,fmi,spj); } } @@ -386,7 +378,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) /* ---------------------------------------------------------------------- */ -void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) +void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[3], double spj[3]) { int *type = atom->type; int itype, jtype; diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_me.h index 7875461166..bfbfe213ad 100755 --- a/src/SPIN/pair_spin_me.h +++ b/src/SPIN/pair_spin_me.h @@ -37,7 +37,7 @@ class PairSpinMe : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_me(int, int, double, double *, double *, double *, double *); + void compute_me(int, int, double, double *, double *, double *); void compute_me_mech(int, int, double *, double *, double *); void write_restart(FILE *); diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index fdb95a3fc3..7ada406b82 100755 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -326,7 +326,6 @@ void PairSpinNeel::compute(int eflag, int vflag) void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) { - const int nlocal = atom->nlocal; int *type = atom->type; double **x = atom->x; double **sp = atom->sp; @@ -335,13 +334,11 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) double xi[3], rij[3], eij[3]; double spi[3], spj[3]; - int iexchange, idmi, ineel, ime; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; - double rsq, rd, inorm; + double rsq, inorm; - inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -379,6 +376,9 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); + eij[0] = inorm*rij[0]; + eij[1] = inorm*rij[1]; + eij[2] = inorm*rij[2]; if (rsq <= local_cut2) { compute_neel(i,j,rsq,eij,fmi,spi,spj);