new loop structure in pair ATM (c01fb5f7) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_atm.cpp

+25 −2

Original line number	Diff line number	Diff line
		@@ -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();
		}

Admin message