Commit c01fb5f7 authored by Steven J. Plimpton's avatar Steven J. Plimpton
Browse files

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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