diff --git a/examples/README b/examples/README
index 702ada790b6962bd9ed22970ac69d0dc41dd8b21..0b037f5c387b58226ebf47c708800b08044374bb 100644
--- a/examples/README
+++ b/examples/README
@@ -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
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 36f56aa2957cb7c8dc0de6b12a40ca9378f4505a..f08228f3d39e007648899d8928b17024bf80a3cd 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -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++;
}
diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
index a74f51477c64e8a4fa12a741ffdcda72f36e476e..ee9c0744d3d1d6bc32cee5561f63522228f89176 100644
--- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
+++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
@@ -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;
diff --git a/src/USER-MISC/pair_morse_smooth_linear.cpp b/src/USER-MISC/pair_morse_smooth_linear.cpp
index 3e776e7e1ce472f2c6962e641b1e6eee355676ea..0035338cd91af0b0c09eb59052ab9da8c8941794 100644
--- a/src/USER-MISC/pair_morse_smooth_linear.cpp
+++ b/src/USER-MISC/pair_morse_smooth_linear.cpp
@@ -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);
}
diff --git a/src/USER-REAXC/reaxc_list.cpp b/src/USER-REAXC/reaxc_list.cpp
index e7fac4d41852a925148fd4aef281d59f41f29cfa..c15ba7927c4efca042ba5d75178cb9af2231dac8 100644
--- a/src/USER-REAXC/reaxc_list.cpp
+++ b/src/USER-REAXC/reaxc_list.cpp
@@ -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 );
diff --git a/src/USER-TALLY/compute_force_tally.cpp b/src/USER-TALLY/compute_force_tally.cpp
index cb7e3a4f23e54d1086b53bad14fba071c31e3dad..5f29aea5b22cd3b892596ec4f3356e9184a85602 100644
--- a/src/USER-TALLY/compute_force_tally.cpp
+++ b/src/USER-TALLY/compute_force_tally.cpp
@@ -215,7 +215,7 @@ void ComputeForceTally::compute_peratom()
double ComputeForceTally::memory_usage()
{
- double bytes = nmax*size_peratom_cols * sizeof(double);
+ double bytes = (nmax < 0) ? 0 : nmax*size_peratom_cols * sizeof(double);
return bytes;
}
diff --git a/src/USER-TALLY/compute_heat_flux_tally.cpp b/src/USER-TALLY/compute_heat_flux_tally.cpp
index b366b92be39442cb98208171e64494425eea9fe5..c090050b1540925d3ca76cb3e4f23fcaf7471c4e 100644
--- a/src/USER-TALLY/compute_heat_flux_tally.cpp
+++ b/src/USER-TALLY/compute_heat_flux_tally.cpp
@@ -275,7 +275,7 @@ void ComputeHeatFluxTally::compute_vector()
double ComputeHeatFluxTally::memory_usage()
{
- double bytes = nmax*comm_reverse * sizeof(double);
+ double bytes = (nmax < 0) ? 0 : nmax*comm_reverse * sizeof(double);
return bytes;
}
diff --git a/src/USER-TALLY/compute_pe_tally.cpp b/src/USER-TALLY/compute_pe_tally.cpp
index e7c0bdd03cca25e152d24ef35df936edcede0fd9..5b4644d4e16833f8177a0d22aa29de9802877bc1 100644
--- a/src/USER-TALLY/compute_pe_tally.cpp
+++ b/src/USER-TALLY/compute_pe_tally.cpp
@@ -199,7 +199,7 @@ void ComputePETally::compute_peratom()
double ComputePETally::memory_usage()
{
- double bytes = nmax*size_peratom_cols * sizeof(double);
+ double bytes = (nmax < 0) ? 0 : nmax*size_peratom_cols * sizeof(double);
return bytes;
}
diff --git a/src/USER-TALLY/compute_stress_tally.cpp b/src/USER-TALLY/compute_stress_tally.cpp
index 28baafb9f8f451f37771ea84d3e4a1b432fcb62f..32253d2cad78857a31c52753f85b856e7b84cec2 100644
--- a/src/USER-TALLY/compute_stress_tally.cpp
+++ b/src/USER-TALLY/compute_stress_tally.cpp
@@ -242,7 +242,7 @@ void ComputeStressTally::compute_peratom()
double ComputeStressTally::memory_usage()
{
- double bytes = nmax*size_peratom_cols * sizeof(double);
+ double bytes = (nmax < 0) ? 0 : nmax*size_peratom_cols * sizeof(double);
return bytes;
}
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 4843352ea2aff154e35dfdb237502dd314751a22..a3e62907a6941b78a8aa9751e906d1eb054685f9 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -49,6 +49,9 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) :
nevery = force->inumeric(FLERR,arg[3]);
if (nevery <= 0) error->all(FLERR,"Illegal dump local command");
+ if (binary)
+ error->all(FLERR,"Binary files are not supported with dump local");
+
nfield = narg - 5;
// expand args if any have wildcard character "*"
diff --git a/src/main.cpp b/src/main.cpp
index cc8f8be906b819d6caa5d1506cea3ec97dadccdf..7401183fea1f79a2d2a0cbd3425f20d763c0f7c4 100644
--- a/src/main.cpp
+++ b/src/main.cpp
@@ -18,6 +18,10 @@
#include <stdio.h>
#include <stdlib.h>
+#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
+#include <fenv.h>
+#endif
+
using namespace LAMMPS_NS;
/* ----------------------------------------------------------------------
@@ -28,6 +32,18 @@ int main(int argc, char **argv)
{
MPI_Init(&argc,&argv);
+// enable trapping selected floating point exceptions.
+// this uses GNU extensions and is only tested on Linux
+// therefore we make it depend on -D_GNU_SOURCE, too.
+
+#if defined(LAMMPS_TRAP_FPE) && defined(_GNU_SOURCE)
+ fesetenv(FE_NOMASK_ENV);
+ fedisableexcept(FE_ALL_EXCEPT);
+ feenableexcept(FE_DIVBYZERO);
+ feenableexcept(FE_INVALID);
+ feenableexcept(FE_OVERFLOW);
+#endif
+
#ifdef LAMMPS_EXCEPTIONS
try {
LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD);