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Avoid more div by zero in meam/c

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This commit is contained in:
Sebastian Hütter
2018-03-16 17:45:57 +01:00
parent ac97c2156f
commit a25e36abea
3 changed files with 29 additions and 46 deletions
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8
src/USER-MEAMC/meam.h
View File

@ -248,5 +248,13 @@ static inline void setall3d(TYPE (&arr)[maxi][maxj][maxk], const TYPE v) {
arr[i][j][k] = v;
}
// Helper functions
static inline double fdiv_zero(const double n, const double d) {
if (iszero(d))
return 0.0;
return n / d;
}
};
#endif

6
src/USER-MEAMC/meam_dens_final.cpp
View File

@ -33,9 +33,9 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_
if (rho0[i] > 0.0) {
if (this->ialloy == 1) {
t_ave[i][0] = (tsq_ave[i][0] != 0.0 ) ? t_ave[i][0] / tsq_ave[i][0] : 0.0;
t_ave[i][1] = (tsq_ave[i][1] != 0.0 ) ? t_ave[i][1] / tsq_ave[i][1] : 0.0;
t_ave[i][0] = (tsq_ave[i][2] != 0.0 ) ? t_ave[i][2] / tsq_ave[i][2] : 0.0;
t_ave[i][0] = fdiv_zero(t_ave[i][0], tsq_ave[i][0]);
t_ave[i][1] = fdiv_zero(t_ave[i][1], tsq_ave[i][1]);
t_ave[i][2] = fdiv_zero(t_ave[i][2], tsq_ave[i][2]);
} else if (this->ialloy == 2) {
t_ave[i][0] = this->t1_meam[elti];
t_ave[i][1] = this->t2_meam[elti];

61
src/USER-MEAMC/meam_force.cpp
View File

@ -245,31 +245,19 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
if (this->ialloy == 1) {
a1i = 0.0;
a1j = 0.0;
a2i = 0.0;
a2j = 0.0;
a3i = 0.0;
a3j = 0.0;
if (!iszero(tsq_ave[i][0]))
a1i = drhoa0j * sij / tsq_ave[i][0];
if (!iszero(tsq_ave[j][0]))
a1j = drhoa0i * sij / tsq_ave[j][0];
if (!iszero(tsq_ave[i][1]))
a2i = drhoa0j * sij / tsq_ave[i][1];
if (!iszero(tsq_ave[j][1]))
a2j = drhoa0i * sij / tsq_ave[j][1];
if (!iszero(tsq_ave[i][2]))
a3i = drhoa0j * sij / tsq_ave[i][2];
if (!iszero(tsq_ave[j][2]))
a3j = drhoa0i * sij / tsq_ave[j][2];
a1i = fdiv_zero(drhoa0j * sij, tsq_ave[i][0]);
a1j = fdiv_zero(drhoa0i * sij, tsq_ave[j][0]);
a2i = fdiv_zero(drhoa0j * sij, tsq_ave[i][1]);
a2j = fdiv_zero(drhoa0i * sij, tsq_ave[j][1]);
a3i = fdiv_zero(drhoa0j * sij, tsq_ave[i][2]);
a3j = fdiv_zero(drhoa0i * sij, tsq_ave[j][2]);
dt1dr1 = a1i * (t1mj - t1i * t1mj*t1mj);
dt1dr2 = a1j * (t1mi - t1j * t1mi*t1mi);
dt2dr1 = a2i * (t2mj - t2i * t2mj*t2mj);
dt2dr2 = a2j * (t2mi - t2j * t2mi*t2mi);
dt3dr1 = a3i * (t3mj - t3i * t3mj*t3mj);
dt3dr2 = a3j * (t3mi - t3j * t3mi*t3mi);
dt1dr1 = a1i * (t1mj - t1i * MathSpecial::square(t1mj));
dt1dr2 = a1j * (t1mi - t1j * MathSpecial::square(t1mi));
dt2dr1 = a2i * (t2mj - t2i * MathSpecial::square(t2mj));
dt2dr2 = a2j * (t2mi - t2j * MathSpecial::square(t2mi));
dt3dr1 = a3i * (t3mj - t3i * MathSpecial::square(t3mj));
dt3dr2 = a3j * (t3mi - t3j * MathSpecial::square(t3mi));
} else if (this->ialloy == 2) {
@ -331,25 +319,12 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
drho3ds2 = a3 * rhoa3i * arg1j3 - a3a * rhoa3i * arg3j3;
if (this->ialloy == 1) {
a1i = 0.0;
a1j = 0.0;
a2i = 0.0;
a2j = 0.0;
a3i = 0.0;
a3j = 0.0;
if (!iszero(tsq_ave[i][0]))
a1i = rhoa0j / tsq_ave[i][0];
if (!iszero(tsq_ave[j][0]))
a1j = rhoa0i / tsq_ave[j][0];
if (!iszero(tsq_ave[i][1]))
a2i = rhoa0j / tsq_ave[i][1];
if (!iszero(tsq_ave[j][1]))
a2j = rhoa0i / tsq_ave[j][1];
if (!iszero(tsq_ave[i][2]))
a3i = rhoa0j / tsq_ave[i][2];
if (!iszero(tsq_ave[j][2]))
a3j = rhoa0i / tsq_ave[j][2];
a1i = fdiv_zero(rhoa0j, tsq_ave[i][0]);
a1j = fdiv_zero(rhoa0i, tsq_ave[j][0]);
a2i = fdiv_zero(rhoa0j, tsq_ave[i][1]);
a2j = fdiv_zero(rhoa0i, tsq_ave[j][1]);
a3i = fdiv_zero(rhoa0j, tsq_ave[i][2]);
a3j = fdiv_zero(rhoa0i, tsq_ave[j][2]);
dt1ds1 = a1i * (t1mj - t1i * MathSpecial::square(t1mj));
dt1ds2 = a1j * (t1mi - t1j * MathSpecial::square(t1mi));