diff --git a/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy new file mode 120000 index 0000000000..6a47c9eebe --- /dev/null +++ b/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy @@ -0,0 +1 @@ +../cobalt_fcc/Co_PurjaPun_2012.eam.alloy \ No newline at end of file diff --git a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py new file mode 100644 index 0000000000..fa7dba417e --- /dev/null +++ b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py @@ -0,0 +1,32 @@ +#Program fitting the exchange interaction +#Model curve: Bethe-Slater function +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +from scipy.optimize import curve_fit +from decimal import * + +print("Loop begin") + +#Definition of the Bethe-Slater function +def func(x,a,b,c): + return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2) + +#Exchange coeff table (data to fit) +rdata, Jdata = np.loadtxt('exchange_hcp_co.dat', usecols=(0,1), unpack=True) +plt.plot(rdata, Jdata, 'b-', label='data') + +#Perform the fit +popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.])) +plt.plot(rdata, func(rdata, *popt), 'r--', label='fit') + +#Print the fitted params +print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt)) + +#Ploting the result +plt.xlabel('r_ij') +pylab.xlim([0,6.5]) +plt.ylabel('J_ij') +plt.legend() +plt.show() + +print("Loop end") diff --git a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat new file mode 100644 index 0000000000..0968fa3edb --- /dev/null +++ b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat @@ -0,0 +1,9 @@ +2.25569176882662 73.37931034482759 +2.3817863397548162 47.99999999999999 +2.4518388791593697 34.39080459770115 +2.507880910683012 31.816091954022987 +2.5359019264448337 28.137931034482747 +2.5779334500875657 25.011494252873554 +2.6339754816112086 19.126436781609186 +2.760070052539404 13.241379310344826 +3.5446584938704033 6.068965517241367 diff --git a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole new file mode 100644 index 0000000000..804ddad1e2 --- /dev/null +++ b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole @@ -0,0 +1,55 @@ +# 3d Lennard-Jones melt + +units lj +#atom_style charge +atom_style hybrid sphere dipole +processors * 1 1 + +lattice fcc 0.8442 +#region box block 0 10 0 10 0 10 +region box block 0 5 0 5 0 5 +create_box 3 box +create_atoms 1 box +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 +set group all dipole/random 98934 0.75 +#set type 1:2 charge 0.0 + +velocity all create 1.0 87287 + +#pair_style lj/long/coul/long long off 2.5 +#pair_coeff * * 1.0 1.0 2.5 +#pair_coeff * 2 1.0 1.0 5.0 +pair_style lj/cut/dipole/long 3.0 +pair_coeff * * 1.0 1.0 + +#kspace_style pppm/disp 1.0e-4 +kspace_style pppm/dipole 1.0e-4 +kspace_modify gewald/disp 0.1 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes + +group fast type 1 +group slow type 2 +fix 0 all balance 20 1.0 shift x 5 1.0 & + weight group 2 fast 1.0 slow 2.0 weight time 0.66 + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +#thermo 50 +thermo 1 +#run 500 +run 5 diff --git a/examples/SPIN/pppm_spin/in.spin.pppm_spin b/examples/SPIN/pppm_spin/in.spin.pppm_spin new file mode 100644 index 0000000000..87d18f4d16 --- /dev/null +++ b/examples/SPIN/pppm_spin/in.spin.pppm_spin @@ -0,0 +1,61 @@ +# hcp cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +region box block 0.0 20.0 0.0 20.0 0.0 8.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for hcp cobalt + +mass 1 58.93 + +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0 +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 +pair_coeff * * spin/long long 8.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +kspace_style pppm/dipole/spin 1.0e-4 + +#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +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 + + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp etotal +thermo 10 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 20000 diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 132389b7d6..8eec8e2542 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -100,6 +100,9 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg), nyhi_in = nylo_in = nyhi_out = nylo_out = 0; nzhi_in = nzlo_in = nzhi_out = nzlo_out = 0; + // test + nlower = nupper = 0; + density_brick = vdx_brick = vdy_brick = vdz_brick = NULL; density_fft = NULL; u_brick = NULL; @@ -1428,12 +1431,13 @@ void PPPM::set_grid_local() double zprd = prd[2]; double zprd_slab = zprd*slab_volfactor; - double dist[3]; + double dist[3] = {0.0,0.0,0.0}; double cuthalf = 0.5*neighbor->skin + qdist; if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf; else kspacebbox(cuthalf,&dist[0]); int nlo,nhi; + nlo = nhi = 0; nlo = static_cast ((sublo[0]-dist[0]-boxlo[0]) * nx_pppm/xprd + shift) - OFFSET; diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index a03f5b9980..4d2b594af8 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -116,9 +116,10 @@ void PPPMDipole::init() // error check dipoleflag = atom->mu?1:0; - qsum_qsq(0); + qsum_qsq(0); // q[i] might not be declared ? + if (dipoleflag && q2) - error->all(FLERR,"Cannot (yet) uses charges with Kspace style PPPMDipole"); + error->all(FLERR,"Cannot (yet) use charges with Kspace style PPPMDipole"); triclinic_check(); @@ -168,7 +169,9 @@ void PPPMDipole::init() cutoff = *p_cutoff; // kspace TIP4P not yet supported + // qdist = offset only for TIP4P fictitious charge + qdist = 0.0; if (tip4pflag) error->all(FLERR,"Cannot yet use TIP4P with PPPMDipole"); @@ -206,7 +209,7 @@ void PPPMDipole::init() "beyond nearest neighbor processor"); compute_gf_denom(); - set_grid_global(mu2); + set_grid_global(); set_grid_local(); if (overlap_allowed) break; @@ -235,7 +238,7 @@ void PPPMDipole::init() // calculate the final accuracy - double estimated_accuracy = final_accuracy_dipole(mu2); + double estimated_accuracy = final_accuracy_dipole(); // print stats @@ -607,7 +610,7 @@ void PPPMDipole::allocate() // summation coeffs order_allocated = order; - memory->create(gf_b,order,"pppm_dipole:gf_b"); + if (!gf_b) memory->create(gf_b,order,"pppm_dipole:gf_b"); memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm_dipole:rho1d"); memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm_dipole:drho1d"); memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm_dipole:rho_coeff"); @@ -791,7 +794,8 @@ void PPPMDipole::deallocate_peratom() used for charge accumulation, FFTs, and electric field interpolation ------------------------------------------------------------------------- */ -void PPPMDipole::set_grid_global(double dipole2) +//void PPPMDipole::set_grid_global(double dipole2) +void PPPMDipole::set_grid_global() { // use xprd,yprd,zprd // adjust z dimension for 2d slab PPPMDipole @@ -813,14 +817,11 @@ void PPPMDipole::set_grid_global(double dipole2) if (!gewaldflag) { if (accuracy <= 0.0) error->all(FLERR,"KSpace accuracy must be > 0"); - //if (mu2 == 0.0) - if (dipole2 == 0.0) + if (mu2 == 0.0) error->all(FLERR,"Must use kspace_modify gewald for systems with no dipoles"); g_ewald = (1.35 - 0.15*log(accuracy))/cutoff; - //Try Newton Solver double g_ewald_new = - find_gewald_dipole(g_ewald,cutoff,natoms,xprd*yprd*zprd,dipole2); - //find_gewald_dipole(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2); + find_gewald_dipole(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2); if (g_ewald_new > 0.0) g_ewald = g_ewald_new; else error->warning(FLERR,"PPPMDipole dipole Newton solver failed, " "using old method to estimate g_ewald"); @@ -837,6 +838,7 @@ void PPPMDipole::set_grid_global(double dipole2) while (1) { // set grid dimension + nx_pppm = static_cast (xprd/h_x); ny_pppm = static_cast (yprd/h_y); nz_pppm = static_cast (zprd_slab/h_z); @@ -845,7 +847,8 @@ void PPPMDipole::set_grid_global(double dipole2) if (ny_pppm <= 1) ny_pppm = 2; if (nz_pppm <= 1) nz_pppm = 2; - //set local grid dimension + // set local grid dimension + int npey_fft,npez_fft; if (nz_pppm >= nprocs) { npey_fft = 1; @@ -862,7 +865,7 @@ void PPPMDipole::set_grid_global(double dipole2) nzlo_fft = me_z*nz_pppm/npez_fft; nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1; - double df_kspace = compute_df_kspace_dipole(dipole2); + double df_kspace = compute_df_kspace_dipole(); count++; @@ -895,7 +898,7 @@ void PPPMDipole::set_grid_global(double dipole2) compute estimated kspace force error for dipoles ------------------------------------------------------------------------- */ -double PPPMDipole::compute_df_kspace_dipole(double dipole2) +double PPPMDipole::compute_df_kspace_dipole() { double xprd = domain->xprd; double yprd = domain->yprd; @@ -903,8 +906,7 @@ double PPPMDipole::compute_df_kspace_dipole(double dipole2) double zprd_slab = zprd*slab_volfactor; bigint natoms = atom->natoms; double qopt = compute_qopt_dipole(); - //double df_kspace = sqrt(qopt/natoms)*mu2/(3.0*xprd*yprd*zprd_slab); - double df_kspace = sqrt(qopt/natoms)*dipole2/(3.0*xprd*yprd*zprd_slab); + double df_kspace = sqrt(qopt/natoms)*mu2/(3.0*xprd*yprd*zprd_slab); return df_kspace; } @@ -1101,27 +1103,27 @@ void PPPMDipole::compute_gf_dipole() calculate f(x) for use in Newton-Raphson solver ------------------------------------------------------------------------- */ -//double PPPMDipole::newton_raphson_f() -//{ -// double xprd = domain->xprd; -// double yprd = domain->yprd; -// double zprd = domain->zprd; -// bigint natoms = atom->natoms; -// -// double df_rspace,df_kspace; -// double vol = xprd*yprd*zprd; -// double a = cutoff*g_ewald; -// double rg2 = a*a; -// double rg4 = rg2*rg2; -// double rg6 = rg4*rg2; -// double Cc = 4.0*rg4 + 6.0*rg2 + 3.0; -// double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0; -// df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) * -// sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2)); -// df_kspace = compute_df_kspace_dipole(); -// -// return df_rspace - df_kspace; -//} +double PPPMDipole::newton_raphson_f() +{ + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + bigint natoms = atom->natoms; + + double df_rspace,df_kspace; + double vol = xprd*yprd*zprd; + double a = cutoff*g_ewald; + double rg2 = a*a; + double rg4 = rg2*rg2; + double rg6 = rg4*rg2; + double Cc = 4.0*rg4 + 6.0*rg2 + 3.0; + double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0; + df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) * + sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2)); + df_kspace = compute_df_kspace_dipole(); + + return df_rspace - df_kspace; +} /* ---------------------------------------------------------------------- find g_ewald parameter for dipoles based on desired accuracy @@ -1184,7 +1186,7 @@ double PPPMDipole::derivf_dipole(double x, double Rc, calculate the final estimate of the accuracy ------------------------------------------------------------------------- */ -double PPPMDipole::final_accuracy_dipole(double dipole2) +double PPPMDipole::final_accuracy_dipole() { double xprd = domain->xprd; double yprd = domain->yprd; @@ -1193,7 +1195,7 @@ double PPPMDipole::final_accuracy_dipole(double dipole2) bigint natoms = atom->natoms; if (natoms == 0) natoms = 1; // avoid division by zero - double df_kspace = compute_df_kspace_dipole(mu2); + double df_kspace = compute_df_kspace_dipole(); double a = cutoff*g_ewald; double rg2 = a*a; @@ -1201,10 +1203,7 @@ double PPPMDipole::final_accuracy_dipole(double dipole2) double rg6 = rg4*rg2; double Cc = 4.0*rg4 + 6.0*rg2 + 3.0; double Dc = 8.0*rg6 + 20.0*rg4 + 30.0*rg2 + 15.0; - //double df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) * - // sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * - // exp(-rg2)); - double df_rspace = (dipole2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) * + double df_rspace = (mu2/(sqrt(vol*powint(g_ewald,4)*powint(cutoff,9)*natoms)) * sqrt(13.0/6.0*Cc*Cc + 2.0/15.0*Dc*Dc - 13.0/15.0*Cc*Dc) * exp(-rg2)); @@ -2521,11 +2520,11 @@ double PPPMDipole::memory_usage() double bytes = nmax*3 * sizeof(double); int nbrick = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) * (nzhi_out-nzlo_out+1); - bytes += 6 * nfft_both * sizeof(double); // vg - bytes += nfft_both * sizeof(double); // greensfn + bytes += 6 * nfft_both * sizeof(double); // vg + bytes += nfft_both * sizeof(double); // greensfn bytes += nfft_both*5 * sizeof(FFT_SCALAR); // work*2*2 - bytes += 9 * nbrick * sizeof(FFT_SCALAR); // ubrick*3 + vdbrick*6 - bytes += nfft_both*7 * sizeof(FFT_SCALAR); //density_ffx*3 + work*2*2 + bytes += 9 * nbrick * sizeof(FFT_SCALAR); // ubrick*3 + vdbrick*6 + bytes += nfft_both*7 * sizeof(FFT_SCALAR); // density_ffx*3 + work*2*2 if (peratom_allocate_flag) bytes += 21 * nbrick * sizeof(FFT_SCALAR); diff --git a/src/KSPACE/pppm_dipole.h b/src/KSPACE/pppm_dipole.h index 8db28b540a..52bd2e5a9d 100644 --- a/src/KSPACE/pppm_dipole.h +++ b/src/KSPACE/pppm_dipole.h @@ -37,8 +37,8 @@ class PPPMDipole : public PPPM { double memory_usage(); protected: - void set_grid_global(double); - //double newton_raphson_f(); + void set_grid_global(); + double newton_raphson_f(); void allocate(); void allocate_peratom(); @@ -76,7 +76,7 @@ class PPPMDipole : public PPPM { double find_gewald_dipole(double, double, bigint, double, double); double newton_raphson_f_dipole(double, double, bigint, double, double); double derivf_dipole(double, double, bigint, double, double); - double compute_df_kspace_dipole(double); + double compute_df_kspace_dipole(); double compute_qopt_dipole(); void compute_gf_dipole(); void make_rho_dipole(); @@ -85,7 +85,7 @@ class PPPMDipole : public PPPM { void poisson_peratom_dipole(); void fieldforce_ik_dipole(); void fieldforce_peratom_dipole(); - double final_accuracy_dipole(double dipole2); + double final_accuracy_dipole(); void musum_musq(); }; diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index 4fde7ba101..a5aee7150c 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -50,8 +50,8 @@ using namespace MathSpecial; #define SMALL 0.00001 #define EPS_HOC 1.0e-7 -enum{REVERSE_SP}; -enum{FORWARD_SP,FORWARD_SP_PERATOM}; +enum{REVERSE_MU}; +enum{FORWARD_MU,FORWARD_MU_PERATOM}; #ifdef FFT_SINGLE #define ZEROF 0.0f @@ -68,10 +68,12 @@ PPPMDipoleSpin::PPPMDipoleSpin(LAMMPS *lmp, int narg, char **arg) : { dipoleflag = 0; spinflag = 1; - group_group_enable = 0; - - cg_dipole = NULL; - cg_peratom_dipole = NULL; + + hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + mub = 5.78901e-5; // in eV/T + mu_0 = 1.2566370614e-6; // in T.m/A + mub2mu0 = mub * mub * mu_0; // in eV + mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz } /* ---------------------------------------------------------------------- @@ -104,7 +106,10 @@ void PPPMDipoleSpin::init() // error check spinflag = atom->sp?1:0; - + //qsum_qsq(0); // q[i] is probably not declared ? + //if (spinflag && q2) + // error->all(FLERR,"Cannot use charges with Kspace style PPPMDipoleSpin"); + triclinic_check(); if (triclinic != domain->triclinic) @@ -118,8 +123,8 @@ void PPPMDipoleSpin::init() if (!atom->sp) error->all(FLERR,"Kspace style requires atom attribute sp"); - if (atom->sp && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use kspace_modify diff" - " ad with spins"); + if (atom->sp && differentiation_flag == 1) error->all(FLERR,"Cannot (yet) use" + " kspace_modify diff ad with spins"); if (spinflag && strcmp(update->unit_style,"metal") != 0) error->all(FLERR,"'metal' units have to be used with spins"); @@ -148,21 +153,19 @@ void PPPMDipoleSpin::init() int itmp = 0; double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp); + // probably not the correct extract here if (p_cutoff == NULL) error->all(FLERR,"KSpace style is incompatible with Pair style"); cutoff = *p_cutoff; // kspace TIP4P not yet supported - + // qdist = offset only for TIP4P fictitious charge + + qdist = 0.0; if (tip4pflag) error->all(FLERR,"Cannot yet use TIP4P with PPPMDipoleSpin"); scale = 1.0; - hbar = force->hplanck/MY_2PI; // eV/(rad.THz) - mub = 5.78901e-5; // in eV/T - mu_0 = 1.2566370614e-6; // in T.m/A - mub2mu0 = mub * mub * mu_0; // in eV - mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz spsum_spsq(); natoms_original = atom->natoms; @@ -188,14 +191,14 @@ void PPPMDipoleSpin::init() GridComm *cgtmp = NULL; int iteration = 0; - + while (order >= minorder) { if (iteration && me == 0) error->warning(FLERR,"Reducing PPPMDipoleSpin order b/c stencil extends " "beyond nearest neighbor processor"); compute_gf_denom(); - set_grid_global(sp2); + set_grid_global(); set_grid_local(); if (overlap_allowed) break; @@ -224,7 +227,7 @@ void PPPMDipoleSpin::init() // calculate the final accuracy - double estimated_accuracy = final_accuracy_dipole(sp2); + double estimated_accuracy = final_accuracy_dipole(); // print stats @@ -310,7 +313,7 @@ void PPPMDipoleSpin::compute(int eflag, int vflag) // return if there are no spins - if (spsqsum == 0.0) return; + if (musqsum == 0.0) return; // convert atoms from box to lamda coords @@ -334,7 +337,7 @@ void PPPMDipoleSpin::compute(int eflag, int vflag) // to fully sum contribution in their 3d bricks // remap from 3d decomposition to FFT decomposition - cg_dipole->reverse_comm(this,REVERSE_SP); + cg_dipole->reverse_comm(this,REVERSE_MU); brick2fft_dipole(); // compute potential gradient on my FFT grid and @@ -347,12 +350,12 @@ void PPPMDipoleSpin::compute(int eflag, int vflag) // all procs communicate E-field values // to fill ghost cells surrounding their 3d bricks - cg_dipole->forward_comm(this,FORWARD_SP); + cg_dipole->forward_comm(this,FORWARD_MU); // extra per-atom energy/virial communication if (evflag_atom) { - cg_peratom_dipole->forward_comm(this,FORWARD_SP_PERATOM); + cg_peratom_dipole->forward_comm(this,FORWARD_MU_PERATOM); } // calculate the force on my particles @@ -374,7 +377,7 @@ void PPPMDipoleSpin::compute(int eflag, int vflag) energy = energy_all; energy *= 0.5*volume; - energy -= spsqsum*2.0*g3/3.0/MY_PIS; + energy -= musqsum*2.0*g3/3.0/MY_PIS; energy *= spscale; } @@ -510,7 +513,7 @@ void PPPMDipoleSpin::fieldforce_ik_spin() double spx,spy,spz; double **x = atom->x; double **f = atom->f; - double **fm = atom->fm; + double **fm_long = atom->fm_long; int nlocal = atom->nlocal; @@ -548,7 +551,7 @@ void PPPMDipoleSpin::fieldforce_ik_spin() } } - // convert M-field to mech. and mag. forces + // convert M-field and store mech. forces const double spfactor = mub2mu0 * scale; spx = sp[i][0]*sp[i][3]; @@ -558,13 +561,12 @@ void PPPMDipoleSpin::fieldforce_ik_spin() f[i][1] += spfactor*(vxy*spx + vyy*spy + vyz*spz); f[i][2] += spfactor*(vxz*spx + vyz*spy + vzz*spz); + // store long-range mag. precessions + const double spfactorh = mub2mu0hbinv * scale; - fm[i][0] += spfactorh*ex; - fm[i][1] += spfactorh*ey; - fm[i][2] += spfactorh*ez; - - // create a new vector (in atom_spin style ?) to store long-range fm tables - + fm_long[i][0] += spfactorh*ex; + fm_long[i][1] += spfactorh*ey; + fm_long[i][2] += spfactorh*ez; } } @@ -708,9 +710,11 @@ void PPPMDipoleSpin::slabcorr() // add on mag. force corrections double ffact = spscale * (-4.0*MY_PI/volume); - double **fm = atom->fm; + //double **fm = atom->fm; + double **fm_long = atom->fm_long; for (int i = 0; i < nlocal; i++) { - fm[i][2] += ffact * spin_all; + //fm[i][2] += ffact * spin_all; + fm_long[i][2] += ffact * spin_all; } } @@ -723,13 +727,13 @@ void PPPMDipoleSpin::spsum_spsq() { const int nlocal = atom->nlocal; - spsum = spsqsum = sp2 = 0.0; + musum = musqsum = mu2 = 0.0; if (atom->sp_flag) { double **sp = atom->sp; double spx, spy, spz; double spsum_local(0.0), spsqsum_local(0.0); - // not exactly the good loop: need to add norm of spins + // sum (direction x norm) of all spins for (int i = 0; i < nlocal; i++) { spx = sp[i][0]*sp[i][3]; @@ -739,12 +743,14 @@ void PPPMDipoleSpin::spsum_spsq() spsqsum_local += spx*spx + spy*spy + spz*spz; } - MPI_Allreduce(&spsum_local,&spsum,1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&spsqsum_local,&spsqsum,1,MPI_DOUBLE,MPI_SUM,world); + // store results into pppm_dipole quantities - sp2 = spsqsum * mub2mu0; + MPI_Allreduce(&spsum_local,&musum,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&spsqsum_local,&musqsum,1,MPI_DOUBLE,MPI_SUM,world); + + mu2 = musqsum * mub2mu0; } - if (sp2 == 0 && comm->me == 0) + if (mu2 == 0 && comm->me == 0) error->all(FLERR,"Using kspace solver PPPMDipoleSpin on system with no spins"); } diff --git a/src/KSPACE/pppm_dipole_spin.h b/src/KSPACE/pppm_dipole_spin.h index 347006e586..8d6c5d4eb2 100644 --- a/src/KSPACE/pppm_dipole_spin.h +++ b/src/KSPACE/pppm_dipole_spin.h @@ -42,7 +42,6 @@ class PPPMDipoleSpin : public PPPMDipole { // spin - double spsum,spsqsum,sp2; void make_rho_spin(); void fieldforce_ik_spin(); void fieldforce_peratom_spin(); diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index fb2b6dd797..477da613d2 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -106,7 +106,6 @@ void AtomVecSpin::grow_reset() sp = atom->sp; fm = atom->fm; fm_long = atom->fm_long; } - /* ---------------------------------------------------------------------- copy atom I info to atom J ------------------------------------------------------------------------- */ diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index b75f03212a..996bd3c2da 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -126,6 +126,7 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : // initialize the magnetic interaction flags pair_spin_flag = 0; + long_spin_flag = 0; precession_spin_flag = 0; maglangevin_flag = 0; tdamp_flag = temp_flag = 0; @@ -209,8 +210,16 @@ void FixNVESpin::init() if (count != npairspin) error->all(FLERR,"Incorrect number of spin pairs"); + // set pair/spin and long/spin flags + if (npairspin >= 1) pair_spin_flag = 1; + for (int i = 0; ipair_match("spin/long",0,i)) { + long_spin_flag = 1; + } + } + // ptrs FixPrecessionSpin classes int iforce; @@ -425,6 +434,7 @@ void FixNVESpin::ComputeInteractionsSpin(int i) double **sp = atom->sp; double **fm = atom->fm; + double **fm_long = atom->fm_long; // force computation for spin i @@ -442,6 +452,14 @@ void FixNVESpin::ComputeInteractionsSpin(int i) } } + // update magnetic long-range components + + if (long_spin_flag) { + fmi[0] += fm_long[i][0]; + fmi[1] += fm_long[i][1]; + fmi[2] += fm_long[i][2]; + } + // update magnetic precession interactions if (precession_spin_flag) { diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index afc1db14d6..565de13e92 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -58,7 +58,8 @@ friend class PairSpin; int nlocal_max; // max value of nlocal (for lists size) int pair_spin_flag; // magnetic pair flags - int precession_spin_flag; // magnetic precession flags + int long_spin_flag; // magnetic long-range flag + int precession_spin_flag; // magnetic precession flags int maglangevin_flag; // magnetic langevin flags int tdamp_flag, temp_flag; diff --git a/src/SPIN/pair_spin_long.cpp b/src/SPIN/pair_spin_long.cpp index ca4f3d5e24..efedea3247 100644 --- a/src/SPIN/pair_spin_long.cpp +++ b/src/SPIN/pair_spin_long.cpp @@ -81,6 +81,7 @@ PairSpinLong::~PairSpinLong() if (allocated) { memory->destroy(setflag); memory->destroy(cut_spin_long); + memory->destroy(cutsq); } } @@ -97,7 +98,6 @@ void PairSpinLong::settings(int narg, char **arg) error->all(FLERR,"Spin simulations require metal unit style"); cut_spin_long_global = force->numeric(FLERR,arg[0]); - //cut_spin = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -126,7 +126,7 @@ void PairSpinLong::coeff(int narg, char **arg) if (strcmp(arg[2],"long") != 0) error->all(FLERR,"Incorrect args in pair_style command"); - if (narg != 3) + if (narg < 1 || narg > 4) error->all(FLERR,"Incorrect args in pair_style command"); int ilo,ihi,jlo,jhi; @@ -197,9 +197,9 @@ void PairSpinLong::init_style() double PairSpinLong::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - + cut_spin_long[j][i] = cut_spin_long[i][j]; - + return cut_spin_long_global; } @@ -505,7 +505,8 @@ void PairSpinLong::allocate() for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cut_spin_long,n+1,n+1,"pair:cut_spin_long"); + memory->create(cut_spin_long,n+1,n+1,"pair/spin/long:cut_spin_long"); + memory->create(cutsq,n+1,n+1,"pair/spin/long:cutsq"); } /* ---------------------------------------------------------------------- diff --git a/src/atom.cpp b/src/atom.cpp index cf4d20a71e..58b00712f7 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -98,7 +98,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) // SPIN package - sp = fm = NULL; + sp = fm = fm_long = NULL; // USER-DPD @@ -277,6 +277,7 @@ Atom::~Atom() memory->destroy(sp); memory->destroy(fm); + memory->destroy(fm_long); memory->destroy(vfrac); memory->destroy(s0); diff --git a/src/atom.h b/src/atom.h index 7e003dff5e..95c4a9c30f 100644 --- a/src/atom.h +++ b/src/atom.h @@ -65,6 +65,7 @@ class Atom : protected Pointers { double **sp; double **fm; + double **fm_long; // PERI package diff --git a/src/pair.h b/src/pair.h index f830b7c035..0b46d58782 100644 --- a/src/pair.h +++ b/src/pair.h @@ -61,7 +61,7 @@ class Pair : protected Pointers { int dispersionflag; // 1 if compatible with LJ/dispersion solver int tip4pflag; // 1 if compatible with TIP4P solver int dipoleflag; // 1 if compatible with dipole solver - int spinflag; // 1 if compatible with spin long solver + int spinflag; // 1 if compatible with spin solver int reinitflag; // 1 if compatible with fix adapt and alike int tail_flag; // pair_modify flag for LJ tail correction