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lammps
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Same commit, beginning removing prints/checks and pushing

This commit is contained in:
julient31 2017-05-26 10:13:44 -06:00
parent d53def5853
commit 7cc59fbbbe
2 changed files with 5 additions and 63 deletions
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2
in.cobalt
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@ -98,6 +98,6 @@ timestep 0.00005
dump 1 all custom 50 dump_spin.lammpstrj type x y z spx spy spz
#Running the simulations for N timesteps
run 30000
run 300000
#run 1

66
src/SPIN/pair_spin.cpp
View File

@ -79,25 +79,6 @@ void PairSpin::compute(int eflag, int vflag)
numneigh = list->numneigh;
firstneigh = list->firstneigh;
//#define GHOST_TAG
tagint *tag = atom->tag;
//#define GH_PR
#if defined GH_PR
FILE* file=NULL;
file=fopen("spin_ghosts_lammps.lammpstrj","w");
fprintf(file,"ITEM: TIMESTEP\n");
fprintf(file,"0.0 \n");
fprintf(file,"ITEM: NUMBER OF ATOMS\n");
fprintf(file,"n \n");
fprintf(file,"ITEM: BOX BOUNDS\n");
for(int d=0; d<3; d++) fprintf(file,"%lf %lf\n",-10.0,10.0);
fprintf(file,"ITEM: ATOMS type x y z vx vy vz\n");
#endif
// Pair spin computations
// Loop over neighbors of my itoms
@ -140,60 +121,21 @@ tagint *tag = atom->tag;
fmjx = Jex*sp[i][0];
fmjy = Jex*sp[i][1];
fmjz = Jex*sp[i][2];
#if defined GH_PR
fprintf(file,"%d %lf %lf %lf %lf %lf %lf\n",j,x[j][0],x[j][1],x[j][2],sp[j][0],sp[j][1],sp[j][2]);
#endif
#if defined GHOST_TAG
printf("Test print ghost/real neib atom: i=%d, j=%d, tag=%d, fx=%g, fy=%g, fz=%g \n",i,j,tag[j],fmjx,fmjy,fmjz);
#endif
}
fm[i][0] += fmix;
fm[i][1] += fmiy;
fm[i][2] += fmiz;
//#define INDEX
#if defined INDEX
int index = atom->map(tag[j]);
fm[index][0] += fmjx;
fm[index][1] += fmjy;
fm[index][2] += fmjz;
#else
if (newton_pair || j < nlocal) {
fm[j][0] += fmjx;
fm[j][1] += fmjy;
fm[j][2] += fmjz;
fm[j][0] += fmjx;
fm[j][1] += fmjy;
fm[j][2] += fmjz;
}
}
#endif
}
}
//Test print atoms + ghosts
#if defined GH_PR
if (file!=NULL) fclose(file);
#endif
// printf("::::::::::::::::::::::::: End loop ::::::::::::::::::::::::\n");
if (vflag_fdotr) virial_fdotr_compute();
//#define TAG_NALL
#if defined TAG_NALL
int nall = nlocal + atom->nghost;
for (i = 0; i < nall; i++) {
int num_neig = numneigh[i];
int itag = tag[i];
printf("atom %d has %d neighbs and tag numb %d \n",i,num_neig,itag);
}
#endif
#if defined TRANS_FORCE
transferfm(fm);
#endif
}