Merge pull request #593 from akohlmey/collected-bug-fixes-and-small-updates (af3d0ca3) · Commits · 郑智淋 / lammps

examples/README

+1 −0

Original line number	Diff line number	Diff line
		@@ -58,6 +58,7 @@ These are the sample problems and their output in the various
		sub-directories:

		accelerate: use of all the various accelerator packages
		airebo: example for using AIREBO and AIREBO-M
		balance: dynamic load balancing, 2d system
		body: body particles, 2d system
		cmap: CMAP 5-body contributions to CHARMM force field

+20 −0

Original line number	Diff line number	Diff line
		@@ -1617,6 +1617,12 @@ void FixShake::shake3(int m)

		lamda01 = lamda01_new;
		lamda02 = lamda02_new;

		// stop iterations before we have a floating point overflow
		// max double is < 1.0e308, so 1e150 is a reasonable cutoff

		if (fabs(lamda01) > 1e150 \|\| fabs(lamda02) > 1e150) done = 1;

		niter++;
		}

		@@ -1854,6 +1860,13 @@ void FixShake::shake4(int m)
		lamda01 = lamda01_new;
		lamda02 = lamda02_new;
		lamda03 = lamda03_new;

		// stop iterations before we have a floating point overflow
		// max double is < 1.0e308, so 1e150 is a reasonable cutoff

		if (fabs(lamda01) > 1e150 \|\| fabs(lamda02) > 1e150
		\|\| fabs(lamda03) > 1e150) done = 1;

		niter++;
		}

		@@ -2097,6 +2110,13 @@ void FixShake::shake3angle(int m)
		lamda01 = lamda01_new;
		lamda02 = lamda02_new;
		lamda12 = lamda12_new;

		// stop iterations before we have a floating point overflow
		// max double is < 1.0e308, so 1e150 is a reasonable cutoff

		if (fabs(lamda01) > 1e150 \|\| fabs(lamda02) > 1e150
		\|\| fabs(lamda12) > 1e150) done = 1;

		niter++;
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -417,7 +417,7 @@ double PairLJCutTholeLong::init_one(int i, int j)
		lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
		lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);

		if (offset_flag) {
		if (offset_flag && (cut_lj[i][j] > 0.0)) {
		double ratio = sigma[i][j] / cut_lj[i][j];
		offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
		} else offset[i][j] = 0.0;

+0 −3

Original line number	Diff line number	Diff line
		@@ -296,7 +296,6 @@ void PairMorseSmoothLinear::read_restart(FILE *fp)
		void PairMorseSmoothLinear::write_restart_settings(FILE *fp)
		{
		fwrite(&cut_global,sizeof(double),1,fp);
		// fwrite(&offset_flag,sizeof(int),1,fp);
		fwrite(&mix_flag,sizeof(int),1,fp);
		}

		@@ -308,11 +307,9 @@ void PairMorseSmoothLinear::read_restart_settings(FILE *fp)
		{
		if (comm->me == 0) {
		fread(&cut_global,sizeof(double),1,fp);
		// fread(&offset_flag,sizeof(int),1,fp);
		fread(&mix_flag,sizeof(int),1,fp);
		}
		MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
		// MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
		MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -37,7 +37,7 @@ int Make_List(int n, int num_intrs, int type, reax_list *l, MPI_Comm comm)
		l->num_intrs = num_intrs;

		if (l->index) sfree(l->index, "list:index");
		if (l->end_index) sfree(l->index, "list:end_index");
		if (l->end_index) sfree(l->end_index, "list:end_index");
		l->index = (int) smalloc( n sizeof(int), "list:index", comm );
		l->end_index = (int) smalloc( n sizeof(int), "list:end_index", comm );