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avoid division by zero

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This commit is contained in:
Axel Kohlmeyer
2015-09-29 13:16:19 -04:00
parent 65d837506d
commit 2774069236
4 changed files with 28 additions and 25 deletions
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40
src/USER-MISC/compute_basal_atom.cpp
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@ -243,7 +243,7 @@ void ComputeBasalAtom::compute_peratom()
j1[1]=2;
j1[2]=2;
}
xmean5 = ymean5 = zmean5 = xmean6 = ymean6 = zmean6 = xmean7 = ymean7 = zmean7 = 0;
xmean5 = ymean5 = zmean5 = xmean6 = ymean6 = zmean6 = xmean7 = ymean7 = zmean7 = 0.0;
for (j = 0; j < chi[0]; j++) {
for (k = j+1; k < chi[0]; k++) {
//get cross products
@ -261,27 +261,29 @@ void ComputeBasalAtom::compute_peratom()
y7[count] = y4[count]*copysign(1.0,z4[count]);
z7[count] = z4[count]*copysign(1.0,z4[count]);
//get average cross products
xmean5 = xmean5 + x5[count];
ymean5 = ymean5 + y5[count];
zmean5 = zmean5 + z5[count];
xmean6 = xmean6 + x6[count];
ymean6 = ymean6 + y6[count];
zmean6 = zmean6 + z6[count];
xmean7 = xmean7 + x7[count];
ymean7 = ymean7 + y7[count];
zmean6 = zmean6 + z7[count];
xmean5 += x5[count];
ymean5 += y5[count];
zmean5 += z5[count];
xmean6 += x6[count];
ymean6 += y6[count];
zmean6 += z6[count];
xmean7 += x7[count];
ymean7 += y7[count];
zmean6 += z7[count];
count++;
}
}
xmean5 = xmean5/count;
xmean6 = xmean6/count;
xmean7 = xmean7/count;
ymean5 = ymean5/count;
ymean6 = ymean6/count;
ymean7 = ymean7/count;
zmean5 = zmean5/count;
zmean6 = zmean6/count;
zmean7 = zmean7/count;
if (count > 0) {
xmean5 /= count;
xmean6 /= count;
xmean7 /= count;
ymean5 /= count;
ymean6 /= count;
ymean7 /= count;
zmean5 /= count;
zmean6 /= count;
zmean7 /= count;
}
var5 = var6 = var7 = 0.0;
//find standard deviations
for (j=0;j<count;j++){

4
src/USER-MISC/fix_ti_spring.cpp
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@ -76,8 +76,8 @@ FixTISpring::FixTISpring(LAMMPS *lmp, int narg, char **arg) :
t_switch = atoi(arg[4]); // Switching time.
t_equil = atoi(arg[5]); // Equilibration time.
t0 = update->ntimestep; // Initial time.
if (t_switch < 0.0) error->all(FLERR,"Illegal fix ti/spring command");
if (t_equil < 0.0) error->all(FLERR,"Illegal fix ti/spring command");
if (t_switch <= 0.0) error->all(FLERR,"Illegal fix ti/spring command");
if (t_equil <= 0.0) error->all(FLERR,"Illegal fix ti/spring command");
// Coupling parameter initialization.
sf = 1;

8
src/USER-MISC/fix_ttm_mod.cpp
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@ -225,6 +225,10 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
t_surface_l = surface_l;
mult_factor = intensity;
duration = 0.0;
v_0_sq = v_0*v_0;
// error checks
if (nxnodes <= 0 || nynodes <= 0 || nznodes <= 0)
error->all(FLERR,"Fix ttm number of nodes must be > 0");
surface_double = double(t_surface_l)*(domain->xprd/nxnodes);
if ((C_limit+esheat_0) < 0.0)
error->all(FLERR,"Fix ttm electronic_specific_heat must be >= 0.0");
@ -234,10 +238,6 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
if (gamma_s < 0.0) error->all(FLERR,"Fix ttm gamma_s must be >= 0.0");
if (v_0 < 0.0) error->all(FLERR,"Fix ttm v_0 must be >= 0.0");
if (ionic_density <= 0.0) error->all(FLERR,"Fix ttm ionic_density must be > 0.0");
v_0_sq = v_0*v_0;
// error check
if (nxnodes <= 0 || nynodes <= 0 || nznodes <= 0)
error->all(FLERR,"Fix ttm number of nodes must be > 0");
if (seed <= 0) error->all(FLERR,"Invalid random number seed in fix ttm command");
if (surface_l < 0) error->all(FLERR,"Surface coordinates must be >= 0");
if (surface_l >= surface_r) error->all(FLERR, "Left surface coordinate must be less than right surface coordinate");

1
src/USER-SMD/fix_smd_tlsph_reference_configuration.cpp
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@ -330,6 +330,7 @@ void FixSMD_TLSPH_ReferenceConfiguration::setup(int vflag) {
int nall, countall;
MPI_Allreduce(&n, &nall, 1, MPI_INT, MPI_SUM, world);
MPI_Allreduce(&count, &countall, 1, MPI_INT, MPI_SUM, world);
if (countall < 1) countall = 1;
if (comm->me == 0) {
if (screen) {