Commit c01fb5f7 by Steven J. Plimpton

### new loop structure in pair ATM

parent 44bda245
 ... ... @@ -98,6 +98,10 @@ void PairATM::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; int count1 = 0; int count2 = 0; int count3 = 0; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; xi = x[i][0]; ... ... @@ -108,7 +112,10 @@ void PairATM::compute(int eflag, int vflag) jnum = numneigh[i]; jnumm1 = jnum - 1; for (jj = 0; jj < jnumm1; jj++) { // for (jj = 0; jj < jnumm1; jj++) { // replace with this line: for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; rij[0] = x[j][0] - xi; ... ... @@ -118,9 +125,15 @@ void PairATM::compute(int eflag, int vflag) rij[2] = x[j][2] - zi; if (rij[0] == 0.0 and rij[1] == 0.0 and rij[2] < 0.0) continue; rij2 = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; count1++; if (rij2 > cutoff_squared) continue; count2++; //for (kk = jj+1; kk < jnum; kk++) { // replace with these two lines: for (kk = 0; kk < jnum; kk++) { if (kk == jj) continue; for (kk = jj+1; kk < jnum; kk++) { k = jlist[kk]; k &= NEIGHMASK; ... ... @@ -145,6 +158,7 @@ void PairATM::compute(int eflag, int vflag) nu_local = nu[type[i]][type[j]][type[k]]; if (nu_local == 0.0) continue; count3++; interaction_ddd(nu_local, r6,rij2,rik2,rjk2,rij,rik,rjk,fj,fk,eflag,evdwl); ... ... @@ -163,6 +177,15 @@ void PairATM::compute(int eflag, int vflag) } } int count = count1; MPI_Allreduce(&count,&count1,1,MPI_INT,MPI_SUM,world); count = count2; MPI_Allreduce(&count,&count2,1,MPI_INT,MPI_SUM,world); count = count3; MPI_Allreduce(&count,&count3,1,MPI_INT,MPI_SUM,world); printf("FORCE %g %d %d %d\n",cutoff_squared,count1,count2,count3); if (vflag_fdotr) virial_fdotr_compute(); } ... ...
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