forked from lijiext/lammps
Begining work on test for sectoring (works only if sectoring possible when mpi option is on)
This commit is contained in:
julient31
parent
7519dee502
commit
b88f7aac32
12
in.cobalt
12
in.cobalt
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@ -3,21 +3,23 @@
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###################
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clear
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#setting units. default: lj(unitless). Others: metal(Ang, picosecs, eV, ...), real(Ang, femtosecs, Kcal/mol, ...), ...
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#setting units to metal (Ang, picosecs, eV, ...):
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units metal
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#setting dimension of the system (N=2 or 3)
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#setting dimension of the system (N=2 or 3):
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dimension 3
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#setting boundary conditions. (p for periodic, f for fixed, ...)
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boundary p p p
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#boundary f f f
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#setting atom_style, defines what can of atoms to use in simulation (atomic, molecule, angle, dipole, ...)
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#setting atom_style to spin:
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atom_style spin
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#Define sort for paramagnetic simulations (if no pair interaction)
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#atom_modify sort 1000 4.0
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#why?
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atom_modify map array
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#newton off for pair spin in SEQNEI
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@ -48,7 +50,7 @@ lattice sc 2.50
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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 2.0 0.0 2.0 0.0 16.0
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region box block 0.0 8.0 0.0 8.0 0.0 16.0
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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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@ -101,7 +103,7 @@ fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0
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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 nve/spin
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fix 3 all nve/spin mpi
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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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@ -53,13 +53,18 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) :
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time_integrate = 1;
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extra = NONE;
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mpi_flag = NONE;
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int iarg = 2;
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if (strcmp(arg[iarg],"nve/spin") == 0) {
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if (iarg+1 > narg) error->all(FLERR,"Illegal fix nve/spin command");
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extra = SPIN;
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}
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extra = SPIN;
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if (strcmp(arg[iarg+1],"serial") == 0){
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mpi_flag = 0;
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} else if (strcmp(arg[iarg+1],"mpi") == 0) {
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mpi_flag = 1;
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} else error->all(FLERR,"Illegal fix nve/spin command");
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} else error->all(FLERR,"Illegal fix nve/spin command");
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// error checks
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if (extra == SPIN && !atom->mumag_flag)
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error->all(FLERR,"Fix nve/spin requires spin attribute mumag");
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@ -78,11 +83,11 @@ FixNVESpin::~FixNVESpin(){
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//delete lockpairspin;
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//delete lockforcespin;
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memory->destroy(xi);
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#if defined SECTORING
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memory->destroy(sec);
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memory->destroy(rsec);
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memory->destroy(seci);
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#endif
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#if defined SECTOR_PRINT
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fclose(file_sect);
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#endif
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@ -100,11 +105,10 @@ void FixNVESpin::init()
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dts = update->dt;
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memory->create(xi,3,"nves:xi");
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#if defined SECTORING
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memory->create(sec,3,"nves:sec");
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memory->create(rsec,3,"nves:rsec");
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memory->create(seci,3,"nves:seci");
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#endif
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memory->create(spi,3,"nves:spi");
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memory->create(spj,3,"nves:spj");
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memory->create(fmi,3,"nves:fmi");
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@ -131,10 +135,9 @@ void FixNVESpin::init()
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tdamp_flag = locklangevinspin->tdamp_flag;
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temp_flag = locklangevinspin->temp_flag;
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#if defined SECTORING
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sectoring();
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#endif
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if (mpi_flag == 1) {
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sectoring();
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}
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#if defined SECTOR_PRINT
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file_sect=fopen("sectoring.lammpstrj", "w");
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@ -191,50 +194,47 @@ void FixNVESpin::initial_integrate(int vflag)
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}
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}
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#if defined SECTORING
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int nseci;
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// Seq. update spins for all particles
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if (extra == SPIN) {
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for (int j = 0; j < nsectors; j++) {
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comm->forward_comm();
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for (int i = 0; i < nlocal; i++) {
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xi[0] = x[i][0];
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xi[1] = x[i][1];
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xi[2] = x[i][2];
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nseci = coords2sector(xi);
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if (j != nseci) continue;
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ComputeSpinInteractionsNeigh(i);
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if (mpi_flag == 1) {
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int nseci;
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// mpi seq. update spins for all particles
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for (int j = 0; j < nsectors; j++) {
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comm->forward_comm();
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for (int i = 0; i < nlocal; i++) {
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xi[0] = x[i][0];
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xi[1] = x[i][1];
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xi[2] = x[i][2];
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nseci = coords2sector(xi);
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if (j != nseci) continue;
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i,0.5*dts,sp,fm);
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}
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}
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for (int j = nsectors-1; j >= 0; j--) {
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comm->forward_comm();
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for (int i = nlocal-1; i >= 0; i--) {
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xi[0] = x[i][0];
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xi[1] = x[i][1];
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xi[2] = x[i][2];
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nseci = coords2sector(xi);
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if (j != nseci) continue;
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i,0.5*dts,sp,fm);
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}
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}
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} else if (mpi_flag == 0) {
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// serial seq. update spins for all particles
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for (int i = 0; i < nlocal; i++){
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i,0.5*dts,sp,fm);
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}
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}
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for (int j = nsectors-1; j >= 0; j--) {
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comm->forward_comm();
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for (int i = nlocal-1; i >= 0; i--) {
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xi[0] = x[i][0];
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xi[1] = x[i][1];
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xi[2] = x[i][2];
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nseci = coords2sector(xi);
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if (j != nseci) continue;
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ComputeSpinInteractionsNeigh(i);
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}
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for (int i = nlocal-1; i >= 0; i--){
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i,0.5*dts,sp,fm);
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}
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}
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}
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} else error->all(FLERR,"Illegal fix nve/spin command");
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}
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#else
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// Seq. update spins for all particles
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if (extra == SPIN) {
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for (int i = 0; i < nlocal; i++){
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ComputeSpinInteractionsNeigh(i);
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AdvanceSingleSpin(i,0.5*dts,sp,fm);
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}
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for (int i = nlocal-1; i >= 0; i--){
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ComputeSpinInteractionsNeigh(i);
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AdvanceSingleSpin(i,0.5*dts,sp,fm);
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}
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}
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#endif
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// update x for all particles
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for (int i = 0; i < nlocal; i++) {
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@ -242,7 +242,7 @@ void FixNVESpin::initial_integrate(int vflag)
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x[i][0] += 0.5 * dtv * v[i][0];
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x[i][1] += 0.5 * dtv * v[i][1];
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x[i][2] += 0.5 * dtv * v[i][2];
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}
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}
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}
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@ -266,11 +266,11 @@ void FixNVESpin::initial_integrate(int vflag)
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}
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/* ---------------------------------------------------------------------- */
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void FixNVESpin::ComputeSpinInteractionsNeigh(int ii)
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void FixNVESpin::ComputeInteractionsSpin(int ii)
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{
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const int nlocal = atom->nlocal;
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//Force compute quantities
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// force compute quantities
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int i,j,jj,inum,jnum,itype,jtype;
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int *ilist,*jlist,*numneigh,**firstneigh;
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double **x = atom->x;
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@ -293,14 +293,14 @@ void FixNVESpin::ComputeSpinInteractionsNeigh(int ii)
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int vflag = 0;
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int pair_compute_flag = 1;
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#if !defined(SECTORING)
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comm->forward_comm();
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#endif
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if (mpi_flag == 0) {
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comm->forward_comm();
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}
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///////Force computation for spin i/////////////
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// force computation for spin i
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i = ilist[ii];
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//Clear atom i
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// clear atom i
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fm[i][0] = fm[i][1] = fm[i][2] = 0.0;
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spi[0] = sp[i][0];
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@ -315,7 +315,7 @@ void FixNVESpin::ComputeSpinInteractionsNeigh(int ii)
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jlist = firstneigh[i];
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jnum = numneigh[i];
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//Pair interaction
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// pair interaction
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for (int jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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j &= NEIGHMASK;
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@ -352,7 +352,7 @@ void FixNVESpin::ComputeSpinInteractionsNeigh(int ii)
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}
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}
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//post force
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// post force
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if (zeeman_flag) {
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lockforcespin->compute_zeeman(i,fmi);
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}
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@ -372,14 +372,13 @@ void FixNVESpin::ComputeSpinInteractionsNeigh(int ii)
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locklangevinspin->add_temperature(fmi);
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}
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//Replace the force by its new value
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// replace the force by its new value
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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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}
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#if defined SECTORING
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/* ---------------------------------------------------------------------- */
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void FixNVESpin::sectoring()
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{
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@ -410,6 +409,9 @@ void FixNVESpin::sectoring()
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nsectors = sec[0]*sec[1]*sec[2];
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if (mpi_flag == 1 && nsectors != 8)
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error->all(FLERR,"System too small for sectoring operation");
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rsec[0] = rsx;
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rsec[1] = rsy;
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rsec[2] = rsz;
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@ -417,6 +419,7 @@ void FixNVESpin::sectoring()
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if (sec[1] == 2) rsec[1] = rsy/2.0;
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if (sec[2] == 2) rsec[2] = rsz/2.0;
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/*
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if (2.0 * rv >= rsx && sec[0] >= 2)
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error->all(FLERR,"Illegal number of sectors");
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@ -425,6 +428,7 @@ void FixNVESpin::sectoring()
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if (2.0 * rv >= rsz && sec[2] >= 2)
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error->all(FLERR,"Illegal number of sectors");
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*/
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}
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@ -442,10 +446,11 @@ int FixNVESpin::coords2sector(double *xi)
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double riy = (xi[1] - sublo[1])/rsec[1];
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double riz = (xi[2] - sublo[2])/rsec[2];
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seci[0] = (int)rix;
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seci[1] = (int)riy;
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seci[2] = (int)riz;
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seci[0] = static_cast<int>(rix);
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seci[1] = static_cast<int>(riy);
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seci[2] = static_cast<int>(riz);
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/*
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if (nsectors == 1) {
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nseci = 0;
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} else if (nsectors == 2) {
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@ -461,11 +466,12 @@ int FixNVESpin::coords2sector(double *xi)
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} else if (nsectors == 8) {
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nseci = (seci[0] + 2*seci[1] + 4*seci[2]);
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}
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*/
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nseci = (seci[0] + 2*seci[1] + 4*seci[2]);
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return nseci;
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}
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#endif
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/* ---------------------------------------------------------------------- */
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@ -500,7 +506,7 @@ void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm)
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sp[i][1] = g[1];
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sp[i][2] = g[2];
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//Renormalization (may not be necessary)
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// renormalization (may not be necessary)
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msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2];
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scale = 1.0/sqrt(msq);
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sp[i][0] *= scale;
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@ -535,5 +541,4 @@ void FixNVESpin::final_integrate()
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v[i][2] += dtfm * f[i][2];
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}
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}
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}
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@ -34,16 +34,13 @@ class FixNVESpin : public FixNVE {
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void AdvanceSingleSpin(int, double, double **, double **);
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virtual void final_integrate();
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void ComputeSpinInteractions();
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void ComputeSpinInteractionsNeigh(int);
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void ComputeInteractionsSpin(int);
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#define SECTORING
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#if defined SECTORING
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void sectoring();
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int coords2sector(double *);
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#endif
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protected:
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int extra;
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int extra, mpi_flag;
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double dts;
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int exch_flag, dmi_flag, me_flag;
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@ -54,15 +51,12 @@ class FixNVESpin : public FixNVE {
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class FixForceSpin *lockforcespin;
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class FixLangevinSpin *locklangevinspin;
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double *spi, *spj, *fmi, *fmj; //Temp var. for compute
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double *spi, *spj, *fmi, *fmj; //Temp var.
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double *xi;
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#if defined SECTORING
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int nsectors;
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int *sec;
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int *seci;
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int *sec, *seci;
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double *rsec;
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#endif
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//#define SECTOR_PRINT
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#if defined SECTOR_PRINT
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