avoid floating point overflows in iterative solvers of fix shake (c24e316b) · Commits · 郑智淋 / lammps

src/RIGID/fix_shake.cpp

+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++;
		}