comment out debug options and make some tallies bigints (a40f4873) · Commits · 郑智淋 / lammps

src/REPLICA/fix_hyper_local.cpp

+30 −23

Original line number	Diff line number	Diff line
		@@ -62,7 +62,8 @@ FixHyperLocal::FixHyperLocal(LAMMPS lmp, int narg, char *arg) :
		hyperflag = 2;
		scalar_flag = 1;
		vector_flag = 1;
		size_vector = 28;
		size_vector = 26;
		//size_vector = 28; // can add 2 for debugging
		local_flag = 1;
		size_local_rows = 0;
		size_local_cols = 0;
		@@ -194,7 +195,9 @@ FixHyperLocal::FixHyperLocal(LAMMPS lmp, int narg, char *arg) :
		bound_upper = 1.0 + boundfrac;
		lastreset = update->ntimestep;

		overcount = 0;
		// two DEBUG quantities
		// myboost = 0.0;
		// overcount = 0;
		}

		/* ---------------------------------------------------------------------- */
		@@ -481,7 +484,8 @@ void FixHyperLocal::pre_reverse(int /* eflag /, int / vflag */)

		double **x = atom->x;

		overcount = 0;
		// DEBUG quantity
		// overcount = 0;

		m = 0;
		for (iold = 0; iold < nlocal_old; iold++) {
		@@ -499,8 +503,8 @@ void FixHyperLocal::pre_reverse(int /* eflag /, int / vflag */)
		maxbondlen = MAX(r,maxbondlen);
		r0 = blist[m].r0;
		estrain = fabs(r-r0) / r0;
		// DEBUG quantity - could remove this line and output option
		if (estrain >= qfactor) overcount++;
		// DEBUG quantity
		// if (estrain >= qfactor) overcount++;
		maxstrain[i] = MAX(maxstrain[i],estrain);
		maxstrain[j] = MAX(maxstrain[j],estrain);
		if (estrain > halfstrain) {
		@@ -679,8 +683,8 @@ void FixHyperLocal::pre_reverse(int /* eflag /, int / vflag */)
		int negstrain = 0;
		mybias = 0.0;

		// DEBUG - one line
		myboost = 0;
		// DEBUG quantity
		// myboost = 0;

		for (int ibias = 0; ibias < nbias; ibias++) {
		m = bias[ibias];
		@@ -688,8 +692,8 @@ void FixHyperLocal::pre_reverse(int /* eflag /, int / vflag */)
		j = blist[m].j;

		if (maxstrain[i] >= qfactor) {
		// DEBUG - one line
		myboost += 1.0;
		// DEBUG quantity
		// myboost += 1.0;
		nobias++;
		continue;
		}
		@@ -714,8 +718,8 @@ void FixHyperLocal::pre_reverse(int /* eflag /, int / vflag */)
		if (ebias < 0.0) negstrain++;
		mybias += vbias;

		// DEBUG - one line
		myboost += exp(beta * biascoeff[m]*vbias);
		// DEBUG quantity
		// myboost += exp(beta * biascoeff[m]*vbias);
		}

		//time7 = MPI_Wtime();
		@@ -1467,7 +1471,8 @@ double FixHyperLocal::compute_scalar()

		double FixHyperLocal::compute_vector(int i)
		{
		// 28 vector outputs returned for i = 0-27
		// 26 vector outputs returned for i = 0-25
		// can add 2 more for debugging

		// i = 0 = average boost for all bonds on this step
		// i = 1 = # of biased bonds on this step
		@@ -1502,7 +1507,7 @@ double FixHyperLocal::compute_vector(int i)
		// i = 24 = cumulative # of atoms in events since fix created
		// i = 25 = cumulative # of new bonds formed since fix created

		// these 2 were added for debugging - could be removed at some point
		// these 2 can be added for debugging
		// i = 26 = average boost for biased bonds on this step
		// i = 27 = current count of bonds with strain >= q

		@@ -1580,17 +1585,17 @@ double FixHyperLocal::compute_vector(int i)
		}

		if (i == 11) {
		int allbias_running,allnobias_running;
		MPI_Allreduce(&nbias_running,&allbias_running,1,MPI_INT,MPI_SUM,world);
		MPI_Allreduce(&nobias_running,&allnobias_running,1,MPI_INT,MPI_SUM,world);
		bigint allbias_running,allnobias_running;
		MPI_Allreduce(&nbias_running,&allbias_running,1,MPI_LMP_BIGINT,MPI_SUM,world);
		MPI_Allreduce(&nobias_running,&allnobias_running,1,MPI_LMP_BIGINT,MPI_SUM,world);
		if (allbias_running) return 1.0*allnobias_running / allbias_running;
		return 0.0;
		}

		if (i == 12) {
		int allbias_running,allnegstrain_running;
		MPI_Allreduce(&nbias_running,&allbias_running,1,MPI_INT,MPI_SUM,world);
		MPI_Allreduce(&negstrain_running,&allnegstrain_running,1,MPI_INT,
		bigint allbias_running,allnegstrain_running;
		MPI_Allreduce(&nbias_running,&allbias_running,1,MPI_LMP_BIGINT,MPI_SUM,world);
		MPI_Allreduce(&negstrain_running,&allnegstrain_running,1,MPI_LMP_BIGINT,
		MPI_SUM,world);
		if (allbias_running) return 1.0*allnegstrain_running / allbias_running;
		return 0.0;
		@@ -1654,13 +1659,14 @@ double FixHyperLocal::compute_vector(int i)
		if (i == 24) return (double) nevent_atom;

		if (i == 25) {
		int allnewbond;
		MPI_Allreduce(&nnewbond,&allnewbond,1,MPI_INT,MPI_SUM,world);
		bigint allnewbond;
		MPI_Allreduce(&nnewbond,&allnewbond,1,MPI_LMP_BIGINT,MPI_SUM,world);
		return (double) allnewbond;
		}

		// these two options were added for debugging
		// these two options can be added for debugging

		/*
		if (i == 26) {
		double allboost;
		MPI_Allreduce(&myboost,&allboost,1,MPI_DOUBLE,MPI_SUM,world);
		@@ -1675,6 +1681,7 @@ double FixHyperLocal::compute_vector(int i)
		MPI_Allreduce(&overcount,&allovercount,1,MPI_INT,MPI_SUM,world);
		return (double) allovercount;
		}
		*/

		return 0.0;
		}

src/REPLICA/fix_hyper_local.h

+7 −7

Original line number	Diff line number	Diff line
		@@ -72,9 +72,9 @@ class FixHyperLocal : public FixHyper {
		double cutbondsq,dcutsq;
		double beta,invvmax,invqfactorsq;

		// DEBUG - 2 lines
		int overcount;
		double myboost;
		// two DEBUG quantities
		// double myboost;
		// int overcount;

		// flags

		@@ -95,14 +95,14 @@ class FixHyperLocal : public FixHyper {
		double time_bondbuild; // CPU time for bond builds

		bigint allbonds; // current total # of bonds
		int nnewbond; // running tally of # of new bonds created
		int maxbondperatom; // max # of bonds any atom ever has
		int nevent; // # of events that trigger bond rebuild
		int nevent_atom; // # of atoms that experienced an event

		int nbias_running; // running count of biased bonds
		int nobias_running; // ditto for bonds with bias = 0, b/c too long
		int negstrain_running; // ditto for bonds with negative strain
		bigint nnewbond; // running tally of # of new bonds created
		bigint nbias_running; // running count of biased bonds
		bigint nobias_running; // ditto for bonds with bias = 0, b/c too long
		bigint negstrain_running; // ditto for bonds with negative strain

		double mybias; // sum of bias potentials for biased bonds
		double maxbondlen; // cummulative max length of any bond

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