diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index f786b6533baeeda80c46518a2a1ad39166d0599d..6d0aa2514aaf0d2a78e6460885e1cda10aa1135a 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -61,12 +61,12 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
cgroup = group->find(arg[3]);
if (cgroup == -1)
- error->all(FLERR,"Could not find specified group ID for core particles");
+ error->all(FLERR,"Cannot find specified group ID for core particles");
groupbit_c = group->bitmask[cgroup];
sgroup = group->find(arg[4]);
if (sgroup == -1)
- error->all(FLERR,"Could not find specified group ID for shell particles");
+ error->all(FLERR,"Cannot find specified group ID for shell particles");
groupbit_s = group->bitmask[sgroup];
// create a new fix STORE style
diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h
index 7b25e9878d91e43b48bdb177e58118cbe52b567e..c09edf3c540588b3c306d146b3e74b45886653b4 100644
--- a/src/CORESHELL/compute_temp_cs.h
+++ b/src/CORESHELL/compute_temp_cs.h
@@ -74,47 +74,32 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
-E: Option mol of compute temp/vcm requires molecular atom style
+E: Compute temp/cs used when bonds are not allowed
-Self-explanatory.
+This compute only works on pairs of bonded particles.
-E: Option prop of compute temp/vcm requires one set of parameters
-added by the property/atom fix
+E: Cannot find specified group ID for core particles
Self-explanatory.
-E: Fix property/atom vector must contain only intergers to assign
-sub-ID property
+E: Cannot find specified group ID for shell particles
Self-explanatory.
-E: Specified sub-ID property does not exist or has not been created
-by the property/atom fix
-
-Self-explanatory. Usually this means that the specified fix
-property/atom ID does not match the ID stated in the compute temp/vcm.
+E: Compute temp/cs requires ghost atoms store velocity
-E: Molecule count changed in compute com/temp/molecule
+Use the comm_modify vel yes command to enable this.
-Number of molecules must remain constant over time.
+E: Number of core atoms != number of shell atoms
-E: Sub-ID count changed in compute vcm/temp
+There must be a one-to-one pairing of core and shell atoms.
-Number of Sub-ID groups must remain constant over time.
+E: Core/shell partner atom not found
-W: Atom with sub-ID = 0 included in compute group
+Could not find one of the atoms in the bond pair.
-Self-explanatory. A sub-ID with value 0 will be counted as a normal sub-ID
-and not left out of by the compute treatment. Therefore a sub-ID of 0 is to
-be avoided.
+E: Core/shell partners were not all found
-E: Too many sub-ID groups for compute
-
-Self-explanatory.
-
-W: More than 2 atoms specified with the same sub-ID, in the case
-of a core-shell model simulation only core and shell should share the same ID
-
-Self-explanatory.
+Could not find or more atoms in the bond pairs.
*/
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index 7253dd3c13c774d6374bbc9ebc0bc0b4689652c8..c1ba7b09bde8190038918e9d468b7b91089ed8cf 100755
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -248,7 +248,7 @@ void PairLJLongDipoleLong::init_style()
if (ewald_order&(1<<3)) { // r^-1 kspace
if (force->kspace == NULL)
- error->all(FLERR,"Pair style is incompatible with KSpace style");
+ error->all(FLERR,"Pair style requires a KSpace style");
for (i=0; style3[i]&&strcmp(force->kspace_style, style3[i]); ++i);
if (!style3[i])
error->all(FLERR,"Pair style is incompatible with KSpace style");
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h
index cedf7255472fcfdf030180c22490041c4c956bae..b7a0c38020b392640eee20b0084190ab5aa02ba6 100755
--- a/src/DIPOLE/pair_lj_long_dipole_long.h
+++ b/src/DIPOLE/pair_lj_long_dipole_long.h
@@ -106,10 +106,9 @@ E: Pair lj/long/dipole/long requires atom attributes mu, torque
The atom style defined does not have these attributes.
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
E: Pair style lj/long/dipole/long does not currently support respa
diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h
index 6cbcaf88a74a01b1f4c58a2e75b290533c2cb6cc..613af161090ab1cd982a5e170e69c0eeb3564a83 100644
--- a/src/GPU/fix_gpu.h
+++ b/src/GPU/fix_gpu.h
@@ -50,7 +50,7 @@ class FixGPU : public Fix {
/* ERROR/WARNING messages:
-E: Cannot use fix GPU with USER-CUDA mode enabled
+E: Cannot use GPU package with USER-CUDA package enabled
You cannot use both the GPU and USER-CUDA packages
together. Use one or the other.
@@ -61,15 +61,6 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
-E: Cannot use force/neigh with triclinic box
-
-This is a current limitation of the GPU implementation
-in LAMMPS.
-
-E: Cannot use force/hybrid_neigh with triclinic box
-
-Self-explanatory.
-
E: No OpenMP support compiled in
An OpenMP flag is set, but LAMMPS was not built with
@@ -87,6 +78,14 @@ E: GPU split param must be positive for hybrid pair styles
See the package gpu command.
+E: Cannot use package gpu neigh yes with triclinic box
+
+This is a current restriction in LAMMPS.
+
+W: Using package gpu without any pair style defined
+
+Self-explanatory.
+
E: Cannot use neigh_modify exclude with GPU neighbor builds
This is a current limitation of the GPU implementation
diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp
index cabdaeeeaa6d0157aae213a32ab27c052586e082..7873912020204602274343e2ff778659d2f6d006 100644
--- a/src/GPU/pair_born_coul_long_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_gpu.cpp
@@ -173,7 +173,7 @@ void PairBornCoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
- error->all(FLERR,"Pair style is incompatible with KSpace style");
+ error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
int maxspecial=0;
diff --git a/src/GPU/pair_born_coul_long_gpu.h b/src/GPU/pair_born_coul_long_gpu.h
index 18b932f6e0f7ce12b3fe0cd71addd3b2a0c7a13c..f188f93d1fce9fe137dc6accf8ac0353ebb126ac 100644
--- a/src/GPU/pair_born_coul_long_gpu.h
+++ b/src/GPU/pair_born_coul_long_gpu.h
@@ -59,9 +59,8 @@ E: Cannot use newton pair with born/coul/long/gpu pair style
Self-explanatory.
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
*/
diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp
index 108596c3198d9040ad0af6daaad87af9908c7d7c..bb93b1d08cf3110ad5feac983030dd31004c02c3 100644
--- a/src/GPU/pair_buck_coul_long_gpu.cpp
+++ b/src/GPU/pair_buck_coul_long_gpu.cpp
@@ -169,7 +169,7 @@ void PairBuckCoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
- error->all(FLERR,"Pair style is incompatible with KSpace style");
+ error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
int maxspecial=0;
diff --git a/src/GPU/pair_buck_coul_long_gpu.h b/src/GPU/pair_buck_coul_long_gpu.h
index cd69f4d41df04b2f4c7f5329db28cf5791f638b4..3925209ae1d92019acd244cb8fdaeee933904ea9 100644
--- a/src/GPU/pair_buck_coul_long_gpu.h
+++ b/src/GPU/pair_buck_coul_long_gpu.h
@@ -59,9 +59,8 @@ E: Cannot use newton pair with buck/coul/long/gpu pair style
Self-explanatory.
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
*/
diff --git a/src/GPU/pair_coul_cut_gpu.h b/src/GPU/pair_coul_cut_gpu.h
index 9517b17df7a85051e8e79e5c7de8c35a7f4d3c7f..352147dbb9de09f8da4be2429c85fe97e4663072 100644
--- a/src/GPU/pair_coul_cut_gpu.h
+++ b/src/GPU/pair_coul_cut_gpu.h
@@ -52,11 +52,11 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
-E: Pair style lj/cut/coul/cut/gpu requires atom attribute q
+E: Pair style coul/cut/gpu requires atom attribute q
The atom style defined does not have this attribute.
-E: Cannot use newton pair with lj/cut/coul/cut/gpu pair style
+E: Cannot use newton pair with coul/cut/gpu pair style
Self-explanatory.
diff --git a/src/GPU/pair_coul_debye_gpu.h b/src/GPU/pair_coul_debye_gpu.h
index 7c77303dca83793ac0452c8af3bfe9b3ca7d46ee..eebb44c357dc4c5d0ddea3d0fa17037635798082 100644
--- a/src/GPU/pair_coul_debye_gpu.h
+++ b/src/GPU/pair_coul_debye_gpu.h
@@ -52,11 +52,11 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
-E: Pair style lj/cut/coul/debye/gpu requires atom attribute q
+E: Pair style coul/debye/gpu requires atom attribute q
The atom style defined does not have this attribute.
-E: Cannot use newton pair with lj/cut/coul/debye/gpu pair style
+E: Cannot use newton pair with coul/debye/gpu pair style
Self-explanatory.
diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp
index 9bc52860782f5d630bc1f3f2d20e019bad359217..68742efbcd082445cc1e3b5b336d7ef9ece3753a 100644
--- a/src/GPU/pair_coul_long_gpu.cpp
+++ b/src/GPU/pair_coul_long_gpu.cpp
@@ -152,7 +152,7 @@ void PairCoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
- error->all(FLERR,"Pair style is incompatible with KSpace style");
+ error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
// setup force tables
diff --git a/src/GPU/pair_coul_long_gpu.h b/src/GPU/pair_coul_long_gpu.h
index dc58cb07de7d62eabfa6ed2321ff6ce96f7f2a01..7cfb55cd9f16824456de9a6aa2f4bd1de5002063 100644
--- a/src/GPU/pair_coul_long_gpu.h
+++ b/src/GPU/pair_coul_long_gpu.h
@@ -60,9 +60,8 @@ E: Cannot use newton pair with coul/long/gpu pair style
Self-explanatory.
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
*/
diff --git a/src/GPU/pair_dpd_gpu.h b/src/GPU/pair_dpd_gpu.h
index 8dd66b4eb687efa6f51fe86eb028c029df0e184d..e9d91b7ae0525001611cfc4a0abdc5824e49f77e 100644
--- a/src/GPU/pair_dpd_gpu.h
+++ b/src/GPU/pair_dpd_gpu.h
@@ -51,7 +51,7 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
-E: Cannot use newton pair with lj/cut/gpu pair style
+E: Cannot use newton pair with dpd/gpu pair style
Self-explanatory.
diff --git a/src/GPU/pair_dpd_tstat_gpu.h b/src/GPU/pair_dpd_tstat_gpu.h
index 606959417ddbbea35a173a1d86ef83bf46407fa6..f36944d6d6fff23285037d525a3005615861e087 100644
--- a/src/GPU/pair_dpd_tstat_gpu.h
+++ b/src/GPU/pair_dpd_tstat_gpu.h
@@ -51,7 +51,7 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
-E: Cannot use newton pair with lj/cut/gpu pair style
+E: Cannot use newton pair with dpd/tstat/gpu pair style
Self-explanatory.
diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
index da9974e7f9fa38dde9fb425b55a42647d3094d4c..df88bd0777203b745d4756fb8418c797b37478b6 100644
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
@@ -150,6 +150,7 @@ void PairLJCharmmCoulLongGPU::init_style()
error->all(FLERR,"Cannot use newton pair with lj/charmm/coul/long/gpu pair style");
// Repeat cutsq calculation because done after call to init_style
+
double cut;
for (int i = 1; i <= atom->ntypes; i++) {
for (int j = i; j <= atom->ntypes; j++) {
@@ -171,7 +172,7 @@ void PairLJCharmmCoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
- error->all(FLERR,"Pair style is incompatible with KSpace style");
+ error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
// setup force tables
diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.h b/src/GPU/pair_lj_charmm_coul_long_gpu.h
index 8ec41bee9b7940923f23c75cfbf147addc9c0fc4..3c21ef4f37582e807586c5cd7cfef125ba21ba33 100644
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.h
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.h
@@ -59,9 +59,8 @@ E: Cannot use newton pair with lj/charmm/coul/long/gpu pair style
Self-explanatory.
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
*/
diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
index 1ec4f5aa8389c9d6da96d0b843f79ff28266c850..b675f87d5070ddc4b08c349d5447fecfc50b9542 100644
--- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
@@ -166,7 +166,7 @@ void PairLJClass2CoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
- error->all(FLERR,"Pair style is incompatible with KSpace style");
+ error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
int maxspecial=0;
diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.h b/src/GPU/pair_lj_class2_coul_long_gpu.h
index bee57cd3f884b9d7d1ae563257425dadf18ecdf6..8fe8a1c6db68cca68233cbfefd6f67077656814b 100644
--- a/src/GPU/pair_lj_class2_coul_long_gpu.h
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.h
@@ -59,9 +59,8 @@ E: Cannot use newton pair with lj/class2/coul/long/gpu pair style
Self-explanatory.
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
*/
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
index d800759d7f704ed1086ff9dc8849d334168a2c0a..d5025ffda90be3be202c03b3b2715ef851253c51 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
@@ -171,7 +171,7 @@ void PairLJCutCoulLongGPU::init_style()
// insure use of KSpace long-range solver, set g_ewald
if (force->kspace == NULL)
- error->all(FLERR,"Pair style is incompatible with KSpace style");
+ error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
// setup force tables
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.h b/src/GPU/pair_lj_cut_coul_long_gpu.h
index 231ed9d0861c2b6ee4d041665311581129cc99c2..cea285fa046808aeb9984e0353af657c7f42f95c 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.h
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.h
@@ -60,9 +60,8 @@ E: Cannot use newton pair with lj/cut/coul/long/gpu pair style
Self-explanatory.
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+No kspace style is defined.
*/
diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h
index 4f681e02b29c8fb61178099f349ec0237fc44de2..ceab4b51a91b6f08a0f9159de86c862be19e826d 100644
--- a/src/GRANULAR/fix_pour.h
+++ b/src/GRANULAR/fix_pour.h
@@ -165,6 +165,10 @@ E: No fix gravity defined for fix pour
Gravity is required to use fix pour.
+E: Fix pour insertion count per timestep is 0
+
+Self-explanatory.
+
E: Cannot use fix pour with triclinic box
This option is not yet supported.
@@ -218,11 +222,6 @@ E: Molecule template ID for fix pour does not exist
Self-explanatory.
-W: Molecule template for fix pour has multiple molecules
-
-The fix pour command will only create molecules of a single type,
-i.e. the first molecule in the template.
-
E: Fix pour polydisperse fractions do not sum to 1.0
Self-explanatory.
diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index c67bb1352edb14520630752cff2ec87fdf8845d6..b36ad88e6050554b0efe0c2ac97c2a6e945e026e 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -201,7 +201,7 @@ void AtomKokkos::sort()
// if (current[i] != permute[i]) flag = 1;
//int flagall;
//MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
- //if (flagall) error->all(FLERR,"Atom sort did not operate correctly");
+ //if (flagall) error->Xall(FLERR,"Atom sort did not operate correctly");
}
/* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h
index 1fc32c4d364d7b33f18792b6af6e5d3db1fd8500..39874780f13add45909f7f761a06c439bb8c86a4 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.h
+++ b/src/KOKKOS/atom_vec_angle_kokkos.h
@@ -150,4 +150,13 @@ class AtomVecAngleKokkos : public AtomVecKokkos {
/* ERROR/WARNING messages:
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
*/
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h
index 7788c1532cb3fb774cad3117d4ecfb6a70d2202d..291f6b4b7897cf155a54cd20b1c15d5bfe37e614 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.h
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.h
@@ -110,4 +110,13 @@ class AtomVecAtomicKokkos : public AtomVecKokkos {
/* ERROR/WARNING messages:
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
*/
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h
index b5e69f3f3ae14b1872a6fcf65efbcf2c86292e4e..1ff9d8fa4510a940b764bee2c4e31cfb7e5c08c2 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.h
+++ b/src/KOKKOS/atom_vec_bond_kokkos.h
@@ -138,4 +138,13 @@ class AtomVecBondKokkos : public AtomVecKokkos {
/* ERROR/WARNING messages:
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
*/
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h
index 7724f303647708451a5b1b77f5f1f16aae84499d..46a05371aa11f2b16fe92ea56b3b113eac31bf48 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.h
+++ b/src/KOKKOS/atom_vec_charge_kokkos.h
@@ -123,4 +123,13 @@ class AtomVecChargeKokkos : public AtomVecKokkos {
/* ERROR/WARNING messages:
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
*/
diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h
index 5569e42a8388e6478a59177a26127b00106d2f9a..b66d6b70f07cfb6dcf52c51d7d3ec9a4a19ac553 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.h
+++ b/src/KOKKOS/atom_vec_full_kokkos.h
@@ -180,4 +180,13 @@ class AtomVecFullKokkos : public AtomVecKokkos {
/* ERROR/WARNING messages:
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
*/
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h
index f1a5b300036a195fcd804addcb8cd6453fd49cd3..9d867006573779bc2e1e9a68f3239894e82e74ee 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.h
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.h
@@ -175,4 +175,13 @@ class AtomVecMolecularKokkos : public AtomVecKokkos {
/* ERROR/WARNING messages:
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
*/
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index bcbf1efc7e4c751262ad4126aa81701446b736b6..b2a1f9f7a68b748aab2524941a02c15dd0b6b520 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -54,6 +54,7 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
// k_buf_send = ArrayTypes<LMPDeviceType>::
// tdual_xfloat_2d("comm:k_buf_send",(maxsend+BUFEXTRA+5)/6,6);
// buf_send = k_buf_send.view<LMPHostType>().ptr_on_device();
+
maxsend = 0;
buf_send = NULL;
@@ -61,6 +62,7 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
// k_buf_recv = ArrayTypes<LMPDeviceType>::
// tdual_xfloat_2d("comm:k_buf_recv",(maxrecv+5)/6,6);
// buf_recv = k_buf_recv.view<LMPHostType>().ptr_on_device();
+
maxrecv = 0;
buf_recv = NULL;
@@ -363,7 +365,8 @@ void CommKokkos::exchange()
if(!exchange_comm_classic) {
static int print = 1;
if(print) {
- error->warning(FLERR,"Kokkos communication does not currently support fixes sending data. Switching to classic communication.");
+ error->warning(FLERR,"Fixes cannot send data in Kokkos communication, "
+ "switching to classic communication");
print = 0;
}
exchange_comm_classic = true;
@@ -768,7 +771,7 @@ void CommKokkos::borders_device() {
nsend = total_send.h_view(0);
} else {
error->all(FLERR,"Required border comm not yet "
- "implemented with Kokkos\n");
+ "implemented with Kokkos");
for (i = nfirst; i < nlast; i++) {
itype = type[i];
if (x[i][dim] >= mlo[itype] && x[i][dim] <= mhi[itype]) {
@@ -780,7 +783,7 @@ void CommKokkos::borders_device() {
} else {
error->all(FLERR,"Required border comm not yet "
- "implemented with Kokkos\n");
+ "implemented with Kokkos");
if (style == SINGLE) {
ngroup = atom->nfirst;
for (i = 0; i < ngroup; i++)
@@ -819,7 +822,7 @@ void CommKokkos::borders_device() {
grow_send_kokkos(nsend*size_border,0);
if (ghost_velocity) {
error->all(FLERR,"Required border comm not yet "
- "implemented with Kokkos\n");
+ "implemented with Kokkos");
n = avec->pack_border_vel(nsend,sendlist[iswap],buf_send,
pbc_flag[iswap],pbc[iswap]);
}
@@ -853,7 +856,7 @@ void CommKokkos::borders_device() {
if (ghost_velocity) {
error->all(FLERR,"Required border comm not yet "
- "implemented with Kokkos\n");
+ "implemented with Kokkos");
avec->unpack_border_vel(nrecv,atom->nlocal+atom->nghost,buf);
}
else
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index dcb879ae1d9a481dc48636eaa1da51eb941500a2..b73d425f109ee79b7355e9af2f0cb52d982a66cf 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -73,4 +73,17 @@ class CommKokkos : public CommBrick {
/* ERROR/WARNING messages:
+E: Ghost velocity forward comm not yet implemented with Kokkos
+
+This is a current restriction.
+
+W: Fixes cannot send data in Kokkos communication, switching to classic communication
+
+This is current restriction with Kokkos.
+
+E: Required border comm not yet implemented with Kokkos
+
+There are various limitations in the communication options supported
+by Kokkos.
+
*/
diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h
index 927dc7e6c3498a0fd2ab7d69acd5bf625c036e22..8b4b5feb7aa593a6e38b152a400708144c19e73c 100644
--- a/src/KOKKOS/fix_langevin_kokkos.h
+++ b/src/KOKKOS/fix_langevin_kokkos.h
@@ -214,61 +214,21 @@ namespace LAMMPS_NS {
/* ERROR/WARNING messages:
- E: Illegal ... command
+E: Fix langevin omega is not yet implemented with kokkos
- Self-explanatory. Check the input script syntax and compare to the
- documentation for the command. You can use -echo screen as a
- command-line option when running LAMMPS to see the offending line.
+This option is not yet available.
- E: Fix langevin period must be > 0.0
+E: Fix langevin angmom is not yet implemented with kokkos
- The time window for temperature relaxation must be > 0
+This option is not yet available.
- E: Fix langevin omega requires atom style sphere
+E: Cannot zero Langevin force of 0 atoms
- Self-explanatory.
+The group has zero atoms, so you cannot request its force
+be zeroed.
- E: Fix langevin angmom requires atom style ellipsoid
+E: Fix langevin variable returned negative temperature
- Self-explanatory.
-
- E: Variable name for fix langevin does not exist
-
- Self-explanatory.
-
- E: Variable for fix langevin is invalid style
-
- It must be an equal-style variable.
-
- E: Fix langevin omega requires extended particles
-
- One of the particles has radius 0.0.
-
- E: Fix langevin angmom requires extended particles
-
- This fix option cannot be used with point paritlces.
-
- E: Cannot zero Langevin force of 0 atoms
-
- The group has zero atoms, so you cannot request its force
- be zeroed.
-
- E: Fix langevin variable returned negative temperature
-
- Self-explanatory.
-
- E: Could not find fix_modify temperature ID
-
- The compute ID for computing temperature does not exist.
-
- E: Fix_modify temperature ID does not compute temperature
-
- The compute ID assigned to the fix must compute temperature.
-
- W: Group for fix_modify temp != fix group
-
- The fix_modify command is specifying a temperature computation that
- computes a temperature on a different group of atoms than the fix
- itself operates on. This is probably not what you want to do.
+Self-explanatory.
*/
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index a7e838f8a59c3ee3e70cc09c2529939f028ea2b5..5ccf721e649d6fa87e228684dfe29018c3b3f67e 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -40,3 +40,17 @@ class KokkosLMP : protected Pointers {
}
#endif
+
+/* ERROR/WARNING messages:
+
+E: Invalid Kokkos command-line args
+
+Self-explanatory. See Section 2.7 of the manual for details.
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h
index 948f2be1d697cdf5307b65ddcfcbcc5351001a79..772c8034e74f66d19dc76cebf16064a46d3c0614 100755
--- a/src/KOKKOS/pair_buck_kokkos.h
+++ b/src/KOKKOS/pair_buck_kokkos.h
@@ -118,4 +118,12 @@ class PairBuckKokkos : public PairBuck {
/* ERROR/WARNING messages:
+E: Cannot use Kokkos pair style with rRESPA inner/middle
+
+rRESPA inner/middle options are not yet supported by Kokkos.
+
+E: Cannot use chosen neighbor list style with buck/kk
+
+That style is not supported by Kokkos.
+
*/
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h
index b47ced8bfbf6b55e17fdf35623240f954ccfa1fc..03202c409911db892be4003efd6c1fa847676219 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_coul_cut_kokkos.h
@@ -134,4 +134,14 @@ class PairCoulCutKokkos : public PairCoulCut {
/* ERROR/WARNING messages:
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use chosen neighbor list style with coul/cut/kk
+
+That style is not supported by Kokkos.
+
*/
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h
index c1ba502b94b7c567bb47f6584a2fc27bafadbda3..7fe68aa10b5835df86565b6e1b29987573d46388 100755
--- a/src/KOKKOS/pair_coul_dsf_kokkos.h
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.h
@@ -96,4 +96,8 @@ class PairCoulDSFKokkos : public PairCoulDSF {
/* ERROR/WARNING messages:
+E: Cannot use chosen neighbor list style with coul/dsf/kk
+
+That style is not supported by Kokkos.
+
*/
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h
index 76b61d4243b65f792d897638eb489dd013fbfe09..fccfd4bdcea29ff6d3f866f908e0db395cbc8bd2 100755
--- a/src/KOKKOS/pair_coul_wolf_kokkos.h
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.h
@@ -98,4 +98,8 @@ class PairCoulWolfKokkos : public PairCoulWolf {
/* ERROR/WARNING messages:
+E: Cannot use chosen neighbor list style with coul/wolf/kk
+
+That style is not supported by Kokkos.
+
*/
diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h
index bd0b2da613a5be37aa708f56f6c8a6dea369cf8f..0df2cfb3b80373b8f5426daddd215d1733fb02c4 100755
--- a/src/KOKKOS/pair_eam_kokkos.h
+++ b/src/KOKKOS/pair_eam_kokkos.h
@@ -172,4 +172,8 @@ class PairEAMKokkos : public PairEAM {
/* ERROR/WARNING messages:
+E: Cannot use chosen neighbor list style with pair eam/kk
+
+That style is not supported by Kokkos.
+
*/
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
index 20b8db4b4c047fb70ea9123d09690d1bdcf1144e..edbc2e454f18f6eef3475455d18de8be197a637d 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
@@ -128,4 +128,18 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut {
/* ERROR/WARNING messages:
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use Kokkos pair style with rRESPA inner/middle
+
+rRESPA inner/middle options are not yet supported by Kokkos.
+
+E: Cannot use chosen neighbor list style with lj/cut/coul/cut/kk
+
+That style is not supported by Kokkos.
+
*/
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h
index cc41b1ddccece769fbc2d95d46952884713786c4..aa1b2b0300f3c00caa4aceb0e9133bafd751232f 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_kokkos.h
@@ -116,4 +116,18 @@ class PairLJCutKokkos : public PairLJCut {
/* ERROR/WARNING messages:
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use Kokkos pair style with rRESPA inner/middle
+
+rRESPA inner/middle options are not yet supported by Kokkos.
+
+E: Cannot use chosen neighbor list style with lj/cut/kk
+
+That style is not supported by Kokkos.
+
*/
diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h
index ce887bd9019cf078e28d8ddf651f569ddd3f5fc5..c59a05f866ed644512b4f0c13b1543f2ea3fa428 100644
--- a/src/KOKKOS/pair_table_kokkos.h
+++ b/src/KOKKOS/pair_table_kokkos.h
@@ -293,4 +293,8 @@ When using pair style table with a long-range KSpace solver, the
cutoffs for all atom type pairs must all be the same, since the
long-range solver starts at that cutoff.
+E: Cannot use chosen neighbor list style with lj/cut/kk
+
+That style is not supported by Kokkos.
+
*/
diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h
index 1d5ce73e65c8fe2a100d5b6e31b53d7a7e910740..2463dd11aa1e1996555c47c1d4935f4031f997ed 100644
--- a/src/KSPACE/ewald.h
+++ b/src/KSPACE/ewald.h
@@ -115,17 +115,8 @@ This feature is not yet supported.
E: KSpace style is incompatible with Pair style
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
-
-E: Cannot use kspace solver on system with no charge
-
-No atoms in system have a non-zero charge.
-
-W: System is not charge neutral, net charge = %g
-
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
E: KSpace accuracy must be > 0
diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h
index 7fd1856ab199f9bbec930f5ffc748541e51aa42a..3ef75c2ac07e60dd5a0e4c2afcf5ee5674ce7966 100644
--- a/src/KSPACE/ewald_disp.h
+++ b/src/KSPACE/ewald_disp.h
@@ -120,8 +120,8 @@ Must have periodic x,y dimensions and non-periodic z dimension to use
E: KSpace style is incompatible with Pair style
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
E: Unsupported mixing rule in kspace_style ewald/disp
diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h
index 98459161843514caf8a244b21fb9bb184ad41933..0e417e6431db32660edea6e0678ce69feb07b823 100644
--- a/src/KSPACE/msm.h
+++ b/src/KSPACE/msm.h
@@ -156,6 +156,10 @@ E: Cannot (yet) use MSM with 2d simulation
This feature is not yet supported.
+E: MSM can only currently be used with comm_style brick
+
+This is a current restriction in LAMMPS.
+
E: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
@@ -175,17 +179,12 @@ Single precision cannot be used with MSM.
E: KSpace style is incompatible with Pair style
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
-
-E: Cannot use kspace solver on system with no charge
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
-No atoms in system have a non-zero charge.
+E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
-E: System is not charge neutral, net charge = %g
-
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
+Self-explanatory.
E: KSpace accuracy must be > 0
@@ -216,10 +215,9 @@ The global MSM grid is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 16384. You likely need to decrease the
requested accuracy.
-E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial
-with kspace_style MSM
+E: Non-numeric box dimensions - simulation unstable
-The kspace scalar pressure option cannot be used to obtain per-atom virial.
+The box size has apparently blown up.
E: Out of range atoms - cannot compute MSM
diff --git a/src/KSPACE/msm_cg.h b/src/KSPACE/msm_cg.h
index 44c5fd3704d8009b5c7f37b6f34200acb5c54c33..47b95dcc8e78c7975f5a7c9e7c82f8995379d09f 100644
--- a/src/KSPACE/msm_cg.h
+++ b/src/KSPACE/msm_cg.h
@@ -60,6 +60,10 @@ E: Must use 'kspace_modify pressure/scalar no' with kspace_style msm/cg
The kspace scalar pressure option is not compatible with kspace_style msm/cg.
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
E: Out of range atoms - cannot compute MSM
One or more atoms are attempting to map their charge to a MSM grid point
diff --git a/src/KSPACE/pair_born_coul_msm.h b/src/KSPACE/pair_born_coul_msm.h
index 98e0af0ae6f49194dbdacc64997643d32d4a7b89..477d2152e6f6ebe5877d19269a66d832a2b33bce 100644
--- a/src/KSPACE/pair_born_coul_msm.h
+++ b/src/KSPACE/pair_born_coul_msm.h
@@ -44,30 +44,6 @@ class PairBornCoulMSM : public PairBornCoulLong {
/* ERROR/WARNING messages:
-E: Illegal ... command
-
-Self-explanatory. Check the input script syntax and compare to the
-documentation for the command. You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory. Check the input script or data file.
-
-E: All pair coeffs are not set
-
-All pair coefficients must be set in the data file or by the
-pair_coeff command before running a simulation.
-
-E: Pair style born/coul/long requires atom attribute q
-
-An atom style that defines this attribute must be used.
-
-E: Pair style is incompatible with KSpace style
-
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
-
E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.
diff --git a/src/KSPACE/pair_buck_coul_msm.h b/src/KSPACE/pair_buck_coul_msm.h
index 2644b3aaa23ddaea65fc72675dad9c2c2233f6d5..a6b4e878bf4322fe25e6806c131a6ef21b16c425 100644
--- a/src/KSPACE/pair_buck_coul_msm.h
+++ b/src/KSPACE/pair_buck_coul_msm.h
@@ -43,30 +43,6 @@ class PairBuckCoulMSM : public PairBuckCoulLong {
/* ERROR/WARNING messages:
-E: Illegal ... command
-
-Self-explanatory. Check the input script syntax and compare to the
-documentation for the command. You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory. Check the input script or data file.
-
-E: All pair coeffs are not set
-
-All pair coefficients must be set in the data file or by the
-pair_coeff command before running a simulation.
-
-E: Pair style buck/coul/long requires atom attribute q
-
-The atom style defined does not have these attributes.
-
-E: Pair style is incompatible with KSpace style
-
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
-
E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.
diff --git a/src/KSPACE/pair_coul_msm.h b/src/KSPACE/pair_coul_msm.h
index 42962111073a1232d1c7c4a4e727251fad2bad8a..e4b4bc4750c9f783bbbaf22dac9287e98caa893f 100644
--- a/src/KSPACE/pair_coul_msm.h
+++ b/src/KSPACE/pair_coul_msm.h
@@ -40,30 +40,6 @@ class PairCoulMSM : public PairCoulLong {
/* ERROR/WARNING messages:
-E: Illegal ... command
-
-Self-explanatory. Check the input script syntax and compare to the
-documentation for the command. You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory. Check the input script or data file.
-
-E: Pair style lj/cut/coul/msm requires atom attribute q
-
-The atom style defined does not have this attribute.
-
-E: Pair cutoff < Respa interior cutoff
-
-One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.
-
-E: Pair style is incompatible with KSpace style
-
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
-
E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.
diff --git a/src/KSPACE/pair_lj_charmm_coul_msm.h b/src/KSPACE/pair_lj_charmm_coul_msm.h
index 7f725a1f23bcd1cf9b240d7c9b42494bb3a5a993..cda0fe2695ac8d36480e19a55892b9a949a34e57 100644
--- a/src/KSPACE/pair_lj_charmm_coul_msm.h
+++ b/src/KSPACE/pair_lj_charmm_coul_msm.h
@@ -44,26 +44,7 @@ class PairLJCharmmCoulMSM : public PairLJCharmmCoulLong {
/* ERROR/WARNING messages:
-E: Illegal ... command
-
-Self-explanatory. Check the input script syntax and compare to the
-documentation for the command. You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory. Check the input script or data file.
-
-E: Pair style lj/charmm/coul/long requires atom attribute q
-
-The atom style defined does not have these attributes.
-
-E: Pair inner cutoff >= Pair outer cutoff
-
-The specified cutoffs for the pair style are inconsistent.
-
-E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial
-with kspace_style MSM
+E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.
@@ -71,19 +52,4 @@ E: Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM
The kspace scalar pressure option cannot (yet) be used with rRESPA.
-E: Pair cutoff < Respa interior cutoff
-
-One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.
-
-E: Pair inner cutoff < Respa interior cutoff
-
-One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.
-
-E: Pair style is incompatible with KSpace style
-
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
-
*/
diff --git a/src/KSPACE/pair_lj_cut_coul_msm.h b/src/KSPACE/pair_lj_cut_coul_msm.h
index d110bec31664f1bb1dd487d774c409ad87dd91fa..75742d083d38edd91f2573c96978d5602bc8f8c9 100644
--- a/src/KSPACE/pair_lj_cut_coul_msm.h
+++ b/src/KSPACE/pair_lj_cut_coul_msm.h
@@ -44,25 +44,6 @@ class PairLJCutCoulMSM : public PairLJCutCoulLong {
/* ERROR/WARNING messages:
-E: Illegal ... command
-
-Self-explanatory. Check the input script syntax and compare to the
-documentation for the command. You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory. Check the input script or data file.
-
-E: Pair style lj/cut/coul/msm requires atom attribute q
-
-The atom style defined does not have this attribute.
-
-E: Pair style is incompatible with KSpace style
-
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
-
E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM
The kspace scalar pressure option cannot be used to obtain per-atom virial.
@@ -71,9 +52,4 @@ E: Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM
The kspace scalar pressure option cannot (yet) be used with rRESPA.
-E: Pair cutoff < Respa interior cutoff
-
-One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.
-
*/
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 1924ad4db94921dfe706d8e96384139f0f9d07ce..250d9b875de0ec5338f4d9c1f71039c159db17a9 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -230,7 +230,7 @@ void PPPM::init()
int *p_typeA = (int *) force->pair->extract("typeA",itmp);
int *p_typeB = (int *) force->pair->extract("typeB",itmp);
if (!p_qdist || !p_typeO || !p_typeH || !p_typeA || !p_typeB)
- error->all(FLERR,"Pair style is incompatible with KSpace style");
+ error->all(FLERR,"Pair style is incompatible with TIP4P KSpace style");
qdist = *p_qdist;
typeO = *p_typeO;
typeH = *p_typeH;
diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h
index 8100ac501fdd0cff0d65f23df3f6f1df7b6ee626..508d47a33f3fdd34eb8e496da4f896fc3b945d80 100644
--- a/src/KSPACE/pppm.h
+++ b/src/KSPACE/pppm.h
@@ -222,6 +222,10 @@ E: Cannot use PPPM with 2d simulation
The kspace style pppm cannot be used in 2d simulations. You can use
2d PPPM in a 3d simulation; see the kspace_modify command.
+E: PPPM can only currently be used with comm_style brick
+
+This is a current restriction in LAMMPS.
+
E: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
@@ -243,8 +247,12 @@ This is a limitation of the PPPM implementation in LAMMPS.
E: KSpace style is incompatible with Pair style
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
+
+E: Pair style is incompatible with TIP4P KSpace style
+
+The pair style does not have the requires TIP4P settings.
E: Bond and angle potentials must be defined for TIP4P
@@ -263,15 +271,6 @@ E: Cannot (yet) use PPPM with triclinic box and TIP4P
This feature is not yet supported.
-E: Cannot use kspace solver on system with no charge
-
-No atoms in system have a non-zero charge.
-
-W: System is not charge neutral, net charge = %g
-
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
-
W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
This may lead to a larger grid than desired. See the kspace_modify overlap
@@ -308,6 +307,10 @@ The Newton-Raphson solver failed to converge to a good value for
g_ewald. This error should not occur for typical problems. Please
send an email to the developers.
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/KSPACE/pppm_cg.h b/src/KSPACE/pppm_cg.h
index 3fee5fb1e05002810c680f665be30a72fd1ff399..09824f9a41a7187f8d0558a871130ceca0c9cf55 100644
--- a/src/KSPACE/pppm_cg.h
+++ b/src/KSPACE/pppm_cg.h
@@ -58,6 +58,10 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h
index 4b94060ca81dfbf89f01a9fafc7bc5666f598d08..90da7eb392024e5effb22457ef2b192ae97f608b 100755
--- a/src/KSPACE/pppm_disp.h
+++ b/src/KSPACE/pppm_disp.h
@@ -385,6 +385,10 @@ E: Cannot use PPPMDisp with 2d simulation
The kspace style pppm/disp cannot be used in 2d simulations. You can
use 2d pppm/disp in a 3d simulation; see the kspace_modify command.
+E: PPPMDisp can only currently be used with comm_style brick
+
+This is a current restriction in LAMMPS.
+
E: Cannot use nonperiodic boundaries with PPPMDisp
For kspace style pppm/disp, all 3 dimensions must have periodic
@@ -402,8 +406,8 @@ This is a limitation of the PPPM implementation in LAMMPS.
E: KSpace style is incompatible with Pair style
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
E: Unsupported order in kspace_style pppm/disp, pair_style %s
@@ -413,20 +417,9 @@ W: Charges are set, but coulombic solver is not used
Self-explanatory.
-E: Kspace style with selected options requires atom attribute q
-
-The atom style defined does not have these attributes.
-Change the atom style or switch of the coulomb solver.
-
-E: Cannot use kspace solver with selected options on system with no charge
-
-No atoms in system have a non-zero charge. Change charges or change
-options of the kspace solver/pair style.
-
-W: System is not charge neutral, net charge = %g
+E: PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation
-The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.
+An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.
E: Bond and angle potentials must be defined for TIP4P
@@ -481,7 +474,7 @@ E: Matrix factorization to split dispersion coefficients failed
This should not normally happen. Contact the developers.
-W: Error in splitting of dispersion coeffs is estimated %g%
+W: Estimated error in splitting of dispersion coeffs is %g
Error is greater than 0.0001 percent.
@@ -493,10 +486,6 @@ E: Epsilon or sigma reference not set by pair style in PPPMDisp
Self-explanatory.
-E: PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation
-
-An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.
-
E: KSpace accuracy too large to estimate G vector
Reduce the accuracy request or specify gwald explicitly
@@ -532,6 +521,10 @@ The code is unable to compute a grid size consistent with the desired
accuracy. This error should not occur for typical problems. Please
send an email to the developers.
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
E: Out of range atoms - cannot compute PPPMDisp
One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h
index 52e9dde9d831bc51fa9a674f7b062d3e57e6bb30..9a5e56660dc9b796ead041f732c8142090ffc72c 100755
--- a/src/KSPACE/pppm_disp_tip4p.h
+++ b/src/KSPACE/pppm_disp_tip4p.h
@@ -54,6 +54,10 @@ E: Kspace style pppm/disp/tip4p requires newton on
Self-explanatory.
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/KSPACE/pppm_stagger.h b/src/KSPACE/pppm_stagger.h
index b51f83819beeddfabf84767f93a864ec71025895..ca981072d74ac33293311a7a8ce010b7a40ebbdc 100755
--- a/src/KSPACE/pppm_stagger.h
+++ b/src/KSPACE/pppm_stagger.h
@@ -92,6 +92,10 @@ E: Cannot (yet) use kspace_style pppm/stagger with triclinic systems
This feature is not yet supported.
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/KSPACE/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h
index 3284b807aa962a87c75b9d0c3c263577a3b32b7c..88a5707f2da95e5691e8079675bc08010814f70a 100644
--- a/src/KSPACE/pppm_tip4p.h
+++ b/src/KSPACE/pppm_tip4p.h
@@ -52,6 +52,10 @@ E: Kspace style pppm/tip4p requires newton on
Self-explanatory.
+E: Non-numeric box dimensions - simulation unstable
+
+The box size has apparently blown up.
+
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index 8244df3bcc787800cb02ca91bdc76f2eb1001506..eda87cdc0c01fc14d40b7dc4550958d02878cfb9 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -205,7 +205,7 @@ void PairComb3::coeff(int narg, char **arg)
for (i = 3; i < narg; i++) {
if ((strcmp(arg[i],"C") == 0) && (cflag == 0)) {
if( comm->me == 0) fprintf(screen,
- " PairComb3: Found C: reading additional library file \n");
+ " PairComb3: Found C: reading additional library file\n");
read_lib();
cflag = 1;
}
@@ -316,11 +316,11 @@ void PairComb3::read_lib()
// open libraray file on proc 0
- if(comm->me == 0) {
+ if (comm->me == 0) {
FILE *fp = force->open_potential("lib.comb3");
if (fp == NULL) {
char str[128];
- sprintf(str,"Cannot open COMB3 C library file \n");
+ sprintf(str,"Cannot open COMB3 lib.comb3 file");
error->one(FLERR,str);
}
@@ -2572,9 +2572,9 @@ void PairComb3::tables()
rvdw[1][inty] = params[iparam_ij].vsig * 0.950;
- // radius check: outter radius vs. sigma
+ // radius check: outer radius vs. sigma
if( rvdw[0][inty] > rvdw[1][inty] )
- error->all(FLERR,"Error in vdw spline: inner radius > outter radius");
+ error->all(FLERR,"Error in vdw spline: inner radius > outer radius");
rrc[0] = rvdw[1][inty];
diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h
index e6b14ad6c0b055fd8560da2e81b14946a59ac596..e525fa416a7aab08f6bc61a948d12d078ef9c79b 100644
--- a/src/MANYBODY/pair_comb3.h
+++ b/src/MANYBODY/pair_comb3.h
@@ -280,16 +280,16 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
-E: Pair style COMB requires atom IDs
+E: Pair style COMB3 requires atom IDs
-This is a requirement to use the AIREBO potential.
+This is a requirement to use the COMB3 potential.
-E: Pair style COMB requires newton pair on
+E: Pair style COMB3 requires newton pair on
-See the newton command. This is a restriction to use the COMB
+See the newton command. This is a restriction to use the COMB3
potential.
-E: Pair style COMB requires atom attribute q
+E: Pair style COMB3 requires atom attribute q
Self-explanatory.
@@ -298,36 +298,42 @@ E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
-E: Cannot open COMB potential file %s
+E: Cannot open COMB3 lib.comb3 file
-The specified COMB potential file cannot be opened. Check that the
+The COMB3 library file cannot be opened. Check that the path and name
+are correct.
+
+E: Cannot open COMB3 potential file %s
+
+The specified COMB3 potential file cannot be opened. Check that the
path and name are correct.
-E: Incorrect format in COMB potential file
+E: Incorrect format in COMB3 potential file
Incorrect number of words per line in the potential file.
-E: Illegal COMB parameter
+E: Illegal COMB3 parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
-The potential file for a SW or Tersoff potential has more than
-one entry for the same 3 ordered elements.
+The potential file has more than one entry for the same element.
E: Potential file is missing an entry
-The potential file for a SW or Tersoff potential does not have a
-needed entry.
+The potential file does not have a needed entry.
-W: Pair COMB charge %.10f with force %.10f hit min barrier
+E: Neighbor list overflow, boost neigh_modify one
-Something is possibly wrong with your model.
+There are too many neighbors of a single atom. Use the neigh_modify
+command to increase the max number of neighbors allowed for one atom.
+You may also want to boost the page size.
-W: Pair COMB charge %.10f with force %.10f hit max barrier
+E: Error in vdw spline: inner radius > outer radius
-Something is possibly wrong with your model.
+A pre-tabulated spline is invalid. Likely a problem with the
+potential parameters.
*/
diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h
index c8055574643790e8b83f339b2a9043af5cc6d0ab..81c555a660a270e735558622ab40e091a2d4c393 100644
--- a/src/MISC/fix_deposit.h
+++ b/src/MISC/fix_deposit.h
@@ -171,9 +171,4 @@ E: Molecule template ID for fix deposit does not exist
Self-explanatory.
-W: Molecule template for fix deposit has multiple molecules
-
-The fix deposit command will only create molecules of a single type,
-i.e. the first molecule in the template.
-
*/
diff --git a/src/MISC/fix_oneway.cpp b/src/MISC/fix_oneway.cpp
index 3945dbb29d5b2817e12bafa2af00c6863b149060..2ed15f81ed060d0bf19fbf76ba3d5b883a84f5cb 100644
--- a/src/MISC/fix_oneway.cpp
+++ b/src/MISC/fix_oneway.cpp
@@ -22,6 +22,7 @@
#include "error.h"
#include "force.h"
#include "region.h"
+#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@@ -39,7 +40,7 @@ FixOneWay::FixOneWay(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (narg < 6) error->all(FLERR,"Illegal fix oneway command");
nevery = force->inumeric(FLERR,arg[3]);
- if (nevery < 1) error->all(FLERR,"Illegal nevery value for fix oneway");
+ if (nevery < 1) error->all(FLERR,"Illegal fix oneway command");
int len = strlen(arg[4]);
regionstr = new char[len];
@@ -81,7 +82,7 @@ void FixOneWay::init()
{
regionidx = domain->find_region(regionstr);
if (regionidx < 0)
- error->warning(FLERR,"Region for fix oneway does not exist");
+ error->all(FLERR,"Region for fix oneway does not exist");
}
/* ---------------------------------------------------------------------- */
diff --git a/src/MISC/fix_oneway.h b/src/MISC/fix_oneway.h
index 4d760c73ec64ab9ba0a4f7ebae2faf9cdfb38f7f..75dcabda64a0ce90680308b103c4c6c42c730b88 100644
--- a/src/MISC/fix_oneway.h
+++ b/src/MISC/fix_oneway.h
@@ -51,4 +51,8 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
+E: Region for fix oneway does not exist
+
+Self-explanatory.
+
*/
diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h
index 0c9b55998eee9cb285b70bbcd764d34b03bdfbdb..0456d40e31d05a10e7240511a8db869aca73b838 100644
--- a/src/MPIIO/dump_atom_mpiio.h
+++ b/src/MPIIO/dump_atom_mpiio.h
@@ -76,7 +76,7 @@ class DumpAtomMPIIO : public DumpAtom {
/* ERROR/WARNING messages:
-E: Cannot open dump file
+E: Cannot open dump file %s
The output file for the dump command cannot be opened. Check that the
path and name are correct.
diff --git a/src/MPIIO/dump_cfg_mpiio.h b/src/MPIIO/dump_cfg_mpiio.h
index 3e62afa32735db56626a296a1124c907eba6bc86..aff3a1ffc0d3b1421162a590f4ef6c81d061eb08 100644
--- a/src/MPIIO/dump_cfg_mpiio.h
+++ b/src/MPIIO/dump_cfg_mpiio.h
@@ -60,18 +60,15 @@ class DumpCFGMPIIO : public DumpCFG {
/* ERROR/WARNING messages:
-E: Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu'
+E: Cannot open dump file %s
-This is a requirement of the CFG output format. See the dump cfg doc
-page for more details.
+The output file for the dump command cannot be opened. Check that the
+path and name are correct.
-E: Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu
+E: Too much per-proc info for dump
-Self-explanatory.
-
-E: Invalid keyword in dump cfg command
-
-Self-explanatory.
+The size of the buffered string must fit in a 32-bit integer for a
+dump.
E: Dump cfg requires one snapshot per file
diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h
index 811282af189578ff14c5d2ad69bcdac4298909e5..f2d64bd2dd4e0641a759c52ba8d45f7d873279ca 100644
--- a/src/MPIIO/dump_custom_mpiio.h
+++ b/src/MPIIO/dump_custom_mpiio.h
@@ -69,7 +69,7 @@ class DumpCustomMPIIO : public DumpCustom {
/* ERROR/WARNING messages:
-E: Cannot open dump file
+E: Cannot open dump file %s
The output file for the dump command cannot be opened. Check that the
path and name are correct.
diff --git a/src/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h
index 3e600845b4276e174a43d9e9f58800b25a7f6978..bb1908d62507be8af70a8bd992ed2f3a974f41ff 100644
--- a/src/MPIIO/dump_xyz_mpiio.h
+++ b/src/MPIIO/dump_xyz_mpiio.h
@@ -63,7 +63,7 @@ class DumpXYZMPIIO : public DumpXYZ {
/* ERROR/WARNING messages:
-E: Cannot open dump file
+E: Cannot open dump file %s
The output file for the dump command cannot be opened. Check that the
path and name are correct.
diff --git a/src/PERI/compute_dilatation_atom.h b/src/PERI/compute_dilatation_atom.h
index b24ecfcc461150587c58f7400a91fc5c8d3fa921..9aac5677605db8d311598a72823076511ffa550f 100644
--- a/src/PERI/compute_dilatation_atom.h
+++ b/src/PERI/compute_dilatation_atom.h
@@ -46,3 +46,25 @@ class ComputeDilatationAtom : public Compute {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+W: More than one compute dilatation/atom
+
+Self-explanatory.
+
+E: Compute dilatation/atom cannot be used with this pair style
+
+Self-explanatory.
+
+E: Compute dilatation/atom requires Peridynamic pair style
+
+Self-explanatory.
+
+*/
diff --git a/src/PERI/compute_plasticity_atom.h b/src/PERI/compute_plasticity_atom.h
index 50724e1671d1b07719271f9a8e6a4cfc610e0e4c..ccd6ef1e63d10942d5eb1155da5581edff328479 100644
--- a/src/PERI/compute_plasticity_atom.h
+++ b/src/PERI/compute_plasticity_atom.h
@@ -42,3 +42,25 @@ class ComputePlasticityAtom : public Compute {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute plasticity/atom cannot be used with this pair style
+
+Self-explanatory.
+
+W: More than one compute plasticity/atom
+
+Self-explanatory.
+
+E: Compute plasticity/atom requires Peridynamic pair style
+
+Self-explanatory.
+
+*/
diff --git a/src/PERI/pair_peri_eps.h b/src/PERI/pair_peri_eps.h
index 37eb0838c836a1d6d016b4df78d618d1b07649c1..c5d2cd2976b28b99f412beb701ea850e6960c914 100644
--- a/src/PERI/pair_peri_eps.h
+++ b/src/PERI/pair_peri_eps.h
@@ -104,7 +104,7 @@ E: Fix peri neigh does not exist
Somehow a fix that the pair style defines has been deleted.
-E: Divide by 0 in influence function of pair peri/lps
+E: Divide by 0 in influence function
This should not normally occur. It is likely a problem with your
model.
diff --git a/src/PYTHON/python.cpp b/src/PYTHON/python.cpp
index ba9373a1de87cf429eb27cf9c2eb0878a7ca57d3..4a2abb56a985b319c1db54454fd5ef916a198d3b 100644
--- a/src/PYTHON/python.cpp
+++ b/src/PYTHON/python.cpp
@@ -154,13 +154,12 @@ void Python::command(int narg, char **arg)
//PySys_SetArgv(1,&arg);
//PyObject *pName = PyString_FromString("__main__");
- //if (!pName) error->all(FLERR,"Bad pName");
+ //if (!pName) error->Xall(FLERR,"Bad pName");
//PyObject *pModule = PyImport_Import(pName);
//Py_DECREF(pName);
PyObject *pModule = PyImport_AddModule("__main__");
if (!pModule) error->all(FLERR,"Could not initialize embedded Python");
- //if (!pModule) error->one(FLERR,"Could not initialize embedded Python");
pyMain = (void *) pModule;
}
diff --git a/src/PYTHON/python.h b/src/PYTHON/python.h
index 2d30cb8880e0286bfaa9191875603f192171521b..c2b5bb5bf26a8e170bbd9a417104691141d772f4 100644
--- a/src/PYTHON/python.h
+++ b/src/PYTHON/python.h
@@ -57,3 +57,71 @@ class Python : protected Pointers {
}
#endif
+
+/* ERROR/WARNING messages:
+
+E: Invalid python command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Python invoke of undefined function
+
+Cannot invoke a function that has not been previously defined.
+
+E: Python variable does not match Python function
+
+Trying to invoke a function that returns a value, but no
+matching python-style variable has been specified.
+
+E: Cannot embed Python when also extending Python with LAMMPS
+
+When running LAMMPS via Python through the LAMMPS library interface
+you cannot also user the input script python command.
+
+E: Could not initialize embedded Python
+
+The main module in Python was not accessible.
+
+E: Could not open Python file
+
+The specified file of Python code cannot be opened. Check that the
+path and name are correct.
+
+E: Could not process Python file
+
+The Python code in the specified file was not run sucessfully by
+Python, probably due to errors in the Python code.
+
+E: Could not process Python string
+
+The Python code in the here string was not run sucessfully by Python,
+probably due to errors in the Python code.
+
+E: Could not find Python function
+
+The provided Python code was run successfully, but it not
+define a callable function with the required name.
+
+E: Python function is not callable
+
+The provided Python code was run successfully, but it not
+define a callable function with the required name.
+
+E: Could not create Python function arguments
+
+This is an internal Python error, possibly because the number
+of inputs to the function is too large.
+
+E: Could not evaluate Python function input variable
+
+Self-explanatory.
+
+E: Python function evaluation failed
+
+The Python function did not run succesfully and/or did not return a
+value (if it is supposed to return a value). This is probably due to
+some error condition in the function.
+
+*/
diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h
index 425c1ffedc22af24b77d1737513ae74ab22dbf5e..337008f9f380b25b0151cd0f1a365f17359d3009 100644
--- a/src/QEQ/fix_qeq.h
+++ b/src/QEQ/fix_qeq.h
@@ -127,3 +127,30 @@ class FixQEq : public Fix {
}
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: QEQ with 'newton pair off' not supported
+
+See the newton command. This is a restriction to use the QEQ fixes.
+
+W: Fix qeq CG convergence failed (%g) after %d iterations at %ld step
+
+Self-explanatory.
+
+E: Cannot open fix qeq parameter file %s
+
+The specified file cannot be opened. Check that the path and name are
+correct.
+
+E: Invalid fix qeq parameter file
+
+Element index > number of atom types.
+
+*/
diff --git a/src/QEQ/fix_qeq_dynamic.h b/src/QEQ/fix_qeq_dynamic.h
index c36df1b6b36afa3031faca2bcf1501857a187cf1..dc885a6b1f1a21eb80132191d8a54455a2ac30ce 100644
--- a/src/QEQ/fix_qeq_dynamic.h
+++ b/src/QEQ/fix_qeq_dynamic.h
@@ -44,3 +44,29 @@ class FixQEqDynamic : public FixQEq {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Fix qeq/dynamic requires atom attribute q
+
+Self-explanatory.
+
+E: Fix qeq/dynamic group has no atoms
+
+Self-explanatory.
+
+W: Fix qeq/dynamic tolerance may be too small for damped dynamics
+
+Self-explanatory.
+
+W: Charges did not converge at step %ld: %lg
+
+Self-explanatory.
+
+*/
diff --git a/src/QEQ/fix_qeq_point.h b/src/QEQ/fix_qeq_point.h
index e76b3dc32e14572fe5e1e9accff57bfabe099963..db704443111af218575036365d6100affa36764a 100644
--- a/src/QEQ/fix_qeq_point.h
+++ b/src/QEQ/fix_qeq_point.h
@@ -39,3 +39,23 @@ class FixQEqPoint : public FixQEq {
}
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Fix qeq/point requires atom attribute q
+
+Self-explanatory.
+
+E: Fix qeq/point group has no atoms
+
+Self-explanatory.
+
+W: H matrix size has been exceeded: m_fill=%d H.m=%d\n
+
+This is the size of the matrix.
+
+E: Fix qeq/point has insufficient QEq matrix size
+
+UNDOCUMENTED
+
+*/
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index c0648e108161d1233de5c8a38db0af1e7dd0e37f..7c7ca6d155822d80197ecfc8aaea2e7339631aca 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -58,7 +58,7 @@ void FixQEqShielded::init()
neighbor->requests[irequest]->full = 1;
int ntypes = atom->ntypes;
- memory->create(shld,ntypes+1,ntypes+1,"qeq:shileding");
+ memory->create(shld,ntypes+1,ntypes+1,"qeq:shielding");
init_shielding();
@@ -234,5 +234,4 @@ double FixQEqShielded::calculate_H( double r, double gamma )
denom = pow(denom,0.3333333333333);
return Taper * EV_TO_KCAL_PER_MOL / denom;
-
}
diff --git a/src/QEQ/fix_qeq_shielded.h b/src/QEQ/fix_qeq_shielded.h
index 8fbd8af6c0abe2488555d86561b3057a41ea401f..73ff7b05fd4bb93092a2a7f5709986ba3d630f13 100644
--- a/src/QEQ/fix_qeq_shielded.h
+++ b/src/QEQ/fix_qeq_shielded.h
@@ -41,3 +41,39 @@ class FixQEqShielded : public FixQEq {
}
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Fix qeq/shielded requires atom attribute q
+
+Self-explanatory.
+
+E: Fix qeq/shielded group has no atoms
+
+Self-explanatory.
+
+E: Invalid param file for fix qeq/shielded
+
+Invalid value of gamma.
+
+W: Fix qeq has non-zero lower Taper radius cutoff
+
+Absolute value must be <= 0.01.
+
+E: Fix qeq has negative upper Taper radius cutoff
+
+Self-explanatory.
+
+W: Fix qeq has very low Taper radius cutoff
+
+Value should typically be >= 5.0.
+
+W: H matrix size has been exceeded: m_fill=%d H.m=%d\n
+
+This is the size of the matrix.
+
+E: Fix qeq/shielded has insufficient QEq matrix size
+
+UNDOCUMENTED
+
+*/
diff --git a/src/QEQ/fix_qeq_slater.h b/src/QEQ/fix_qeq_slater.h
index 5bb31cfde4e2d926128852b03527d3e385ee48e9..71754b94e97f2fbf1df6d41c3379bdfabad3914b 100644
--- a/src/QEQ/fix_qeq_slater.h
+++ b/src/QEQ/fix_qeq_slater.h
@@ -44,3 +44,41 @@ class FixQEqSlater : public FixQEq {
}
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Fix qeq/slater requires atom attribute q
+
+Self-explanatory.
+
+E: Fix qeq/slater group has no atoms
+
+Self-explanatory.
+
+E: Invalid param file for fix qeq/slater
+
+Zeta value is 0.0.
+
+E: No pair coul/streitz for fix qeq/slater
+
+These commands must be used together.
+
+E: Fix qeq/slater could not extract params from pair coul/streitz
+
+This should not happen unless pair coul/streitz has been altered.
+
+W: H matrix size has been exceeded: m_fill=%d H.m=%d\n
+
+This is the size of the matrix.
+
+E: Fix qeq/slater has insufficient QEq matrix size
+
+UNDOCUMENTED
+
+*/
diff --git a/src/REAX/pair_reax.h b/src/REAX/pair_reax.h
index 8e6eedcbc7a19352691d22fe46bcd09a62f421b1..55ed4512bcf0ff53b15f4c26dd1d121fc20bc4f3 100644
--- a/src/REAX/pair_reax.h
+++ b/src/REAX/pair_reax.h
@@ -129,6 +129,10 @@ E: Pair style reax requires newton pair on
This is a requirement to use the ReaxFF potential.
+E: Pair style reax requires atom attribute q
+
+The atom style defined does not have this attribute.
+
W: Not using real units with pair reax
This is most likely an error, unless you have created your own ReaxFF
diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h
index 1792247a068bae08828b92cdc12da9ec94eba932..2d25131df30b5c289a4983a317f98f79ec7b336b 100644
--- a/src/REPLICA/verlet_split.h
+++ b/src/REPLICA/verlet_split.h
@@ -66,6 +66,10 @@ E: Verlet/split requires Rspace partition size be multiple of Kspace partition s
This is so there is an equal number of Rspace processors for every
Kspace processor.
+E: Verlet/split can only currently be used with comm_style brick
+
+This is a current restriction in LAMMPS.
+
E: Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim
This is controlled by the processors command.
diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index 02fb9c264205bbb59ac86d571da3595d9c81233f..777876b602c5c08303b722fd32784287a0f7fb7b 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -703,7 +703,7 @@ void FixRattle::end_of_step()
comm->forward_comm_fix(this);
}
if (!check_constraints(v, RATTLE_TEST_POS, RATTLE_TEST_VEL)) {
- error->one(FLERR, "RATTLE failed!");
+ error->one(FLERR, "RATTLE failed");
}
}
@@ -743,12 +743,12 @@ bool FixRattle::check2(double **v, int m, bool checkr, bool checkv)
stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol));
if (!stat)
- error->one(FLERR,"Coordinate constraints are not satisfied "
+ error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
"up to desired tolerance");
stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol));
if (!stat)
- error->one(FLERR,"Velocity constraints are not satisfied "
+ error->one(FLERR,"RATTLE velocity constraints are not satisfied "
"up to desired tolerance");
return stat;
}
@@ -780,13 +780,13 @@ bool FixRattle::check3(double **v, int m, bool checkr, bool checkv)
stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol ||
fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol));
if (!stat)
- error->one(FLERR,"Coordinate constraints are not satisfied "
+ error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
"up to desired tolerance");
stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol ||
fabs(MathExtra::dot3(r02,v02)) > tol));
if (!stat)
- error->one(FLERR,"Velocity constraints are not satisfied "
+ error->one(FLERR,"RATTLE velocity constraints are not satisfied "
"up to desired tolerance!");
return stat;
}
@@ -823,14 +823,14 @@ bool FixRattle::check4(double **v, int m, bool checkr, bool checkv)
fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol ||
fabs(sqrt(MathExtra::dot3(r03,r03))-bond3) > tol));
if (!stat)
- error->one(FLERR,"Coordinate constraints are not satisfied "
- "up to desired tolerance!");
+ error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
+ "up to desired tolerance");
stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol ||
fabs(MathExtra::dot3(r02,v02)) > tol ||
fabs(MathExtra::dot3(r03,v03)) > tol));
if (!stat)
- error->one(FLERR,"Velocity constraints are not satisfied "
+ error->one(FLERR,"RATTLE velocity constraints are not satisfied "
"up to desired tolerance!");
return stat;
}
@@ -866,14 +866,14 @@ bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv)
fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol ||
fabs(sqrt(MathExtra::dot3(r12,r12))-bond12) > tol));
if (!stat)
- error->one(FLERR,"Coordinate constraints are not satisfied "
- "up to desired tolerance!");
+ error->one(FLERR,"RATTLE coordinate constraints are not satisfied "
+ "up to desired tolerance");
stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol ||
fabs(MathExtra::dot3(r02,v02)) > tol ||
fabs(MathExtra::dot3(r12,v12)) > tol));
if (!stat)
- error->one(FLERR,"Velocity constraints are not satisfied "
- "up to desired tolerance!");
+ error->one(FLERR,"RATTLE velocity constraints are not satisfied "
+ "up to desired tolerance");
return stat;
}
diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h
index 84d04caeec6d2ce34c4ddb01b2d94c0dbc6d9404..a77fac19aba31edbbbda3bd5784143010d695c32 100644
--- a/src/RIGID/fix_rattle.h
+++ b/src/RIGID/fix_rattle.h
@@ -72,3 +72,31 @@ class FixRattle : public FixShake {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+W: Fix rattle should come after all other integration fixes
+
+This fix is designed to work after all other integration fixes change
+atom positions. Thus it should be the last integration fix specified.
+If not, it will not satisfy the desired constraints as well as it
+otherwise would.
+
+E: RATTLE determinant = 0.0
+
+The determinant of the matrix being solved for a single cluster
+specified by the fix rattle command is numerically invalid.
+
+E: RATTLE failed
+
+Certain constraints were not satisfied.
+
+E: RATTLE coordinate constraints are not satisfied up to desired tolerance
+
+Self-explanatory.
+
+E: RATTLE velocity constraints are not satisfied up to desired tolerance
+
+Self-explanatory.
+
+*/
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index bbaa4adf1937d3993eb9ac20eceae7945abc3e4f..42ad2c4600184ba910f2e37cea0acfc122ed10e8 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -209,7 +209,7 @@ NPT/NPH fix must be defined in input script after all rigid fixes,
else the rigid fix contribution to the pressure virial is
incorrect.
-W: Cannot count rigid body degrees-of-freedom before bodies are fully initialized
+W: Cannot count rigid body degrees-of-freedom before bodies are initialized
This means the temperature associated with the rigid bodies may be
incorrect on this timestep.
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 420b98bf810761ad5851987c2d85acd682c0e2e6..5bed48f3d5594a1547160fdac414c2784578d8c8 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -88,23 +88,23 @@ FixRigidNH::FixRigidNH(LAMMPS *lmp, int narg, char **arg) :
(p_start[0] != p_start[1] || p_start[0] != p_start[2] ||
p_stop[0] != p_stop[1] || p_stop[0] != p_stop[2] ||
p_period[0] != p_period[1] || p_period[0] != p_period[2]))
- error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
+ error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
if (pcouple == XYZ && dimension == 2 &&
(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
p_period[0] != p_period[1]))
- error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
+ error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
if (pcouple == XY &&
(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
p_period[0] != p_period[1]))
- error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
+ error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
if (pcouple == YZ &&
(p_start[1] != p_start[2] || p_stop[1] != p_stop[2] ||
p_period[1] != p_period[2]))
- error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
+ error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
if (pcouple == XZ &&
(p_start[0] != p_start[2] || p_stop[0] != p_stop[2] ||
p_period[0] != p_period[2]))
- error->all(FLERR,"Invalid fix rigid npt/nph pressure settings");
+ error->all(FLERR,"Invalid fix rigid npt/nph command pressure settings");
if ((tstat_flag && t_period <= 0.0) ||
(p_flag[0] && p_period[0] <= 0.0) ||
diff --git a/src/RIGID/fix_rigid_nh.h b/src/RIGID/fix_rigid_nh.h
index c27944373005bcc5399f337e4f9827ec68aa14c5..ba7c019570949bdfa48a94a02dc7ced10065c81f 100644
--- a/src/RIGID/fix_rigid_nh.h
+++ b/src/RIGID/fix_rigid_nh.h
@@ -121,10 +121,6 @@ E: Cannot use fix rigid npt/nph on a non-periodic dimension
When specifying a diagonal pressure component, the dimension must be
periodic.
-E: Invalid fix rigid npt/nph pressure settings
-
-Settings for coupled dimensions must be the same.
-
E: Fix rigid nvt/npt/nph damping parameters must be > 0.0
Self-explanatory.
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index edc33eed732cbcdccc8130cb83272ba7730da78e..bd3bfc64cd01c0738816a5918578a3f3a29bbd61 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -101,23 +101,23 @@ FixRigidNHSmall::FixRigidNHSmall(LAMMPS *lmp, int narg, char **arg) :
(p_start[0] != p_start[1] || p_start[0] != p_start[2] ||
p_stop[0] != p_stop[1] || p_stop[0] != p_stop[2] ||
p_period[0] != p_period[1] || p_period[0] != p_period[2]))
- error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
+ error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
if (pcouple == XYZ && domain->dimension == 2 &&
(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
p_period[0] != p_period[1]))
- error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
+ error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
if (pcouple == XY &&
(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
p_period[0] != p_period[1]))
- error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
+ error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
if (pcouple == YZ &&
(p_start[1] != p_start[2] || p_stop[1] != p_stop[2] ||
p_period[1] != p_period[2]))
- error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
+ error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
if (pcouple == XZ &&
(p_start[0] != p_start[2] || p_stop[0] != p_stop[2] ||
p_period[0] != p_period[2]))
- error->all(FLERR,"Invalid fix rigid/small npt/nph pressure settings");
+ error->all(FLERR,"Invalid fix rigid/small npt/nph command pressure settings");
if ((tstat_flag && t_period <= 0.0) ||
(p_flag[0] && p_period[0] <= 0.0) ||
diff --git a/src/RIGID/fix_rigid_nh_small.h b/src/RIGID/fix_rigid_nh_small.h
index cc148358cb2b5e1019b61c13e77115f6dae40fae..aed112a632005d6246fc3d73be521487f75c7cd6 100644
--- a/src/RIGID/fix_rigid_nh_small.h
+++ b/src/RIGID/fix_rigid_nh_small.h
@@ -102,29 +102,25 @@ inline double FixRigidNHSmall::maclaurin_series(double x)
/* ERROR/WARNING messages:
-E: Fix rigid npt/nph period must be > 0.0
+E: Fix rigid/small npt/nph period must be > 0.0
Self-explanatory.
-E: Invalid fix rigid npt/nph command for a 2d simulation
+E: Invalid fix rigid/small npt/nph command for a 2d simulation
Cannot control z dimension in a 2d model.
-E: Invalid fix rigid npt/nph command pressure settings
+E: Invalid fix rigid/small npt/nph command pressure settings
If multiple dimensions are coupled, those dimensions must be
specified.
-E: Cannot use fix rigid npt/nph on a non-periodic dimension
+E: Cannot use fix rigid/small npt/nph on a non-periodic dimension
When specifying a diagonal pressure component, the dimension must be
periodic.
-E: Invalid fix rigid npt/nph pressure settings
-
-Settings for coupled dimensions must be the same.
-
-E: Fix rigid nvt/npt/nph damping parameters must be > 0.0
+E: Fix rigid/small nvt/npt/nph damping parameters must be > 0.0
Self-explanatory.
@@ -132,21 +128,21 @@ E: Fix rigid npt/nph dilate group ID does not exist
Self-explanatory.
-E: Temp ID for fix rigid npt/nph does not exist
+E: Temperature ID for fix rigid nvt/npt/nph does not exist
-Specified compute temperature must be valid.
+Self-explanatory.
-E: fix rigid npt/nph does not yet allow triclinic box
+E: Fix rigid npt/nph does not yet allow triclinic box
-Self-explanatory.
+This is a current restriction in LAMMPS.
E: Cannot use fix rigid npt/nph and fix deform on same component of stress tensor
This would be changing the same box dimension twice.
-E: Press ID for fix rigid npt/nph does not exist
+E: Pressure ID for fix rigid npt/nph does not exist
-Specified compute pressure must be valid.
+Self-explanatory.
E: Illegal ... command
@@ -179,16 +175,4 @@ E: Fix_modify pressure ID does not compute pressure
The compute ID assigned to the fix must compute pressure.
-U: Target temperature for fix rigid nvt/npt cannot be 0.0
-
-Self-explanatory.
-
-U: Temperature ID for fix rigid npt/nph does not exist
-
-Self-explanatory.
-
-U: Pressure ID for fix rigid npt/nph does not exist
-
-Self-explanatory.
-
*/
diff --git a/src/RIGID/fix_rigid_nph_small.cpp b/src/RIGID/fix_rigid_nph_small.cpp
index 714360dc61a1642f7a25eac6f3c75039e2fe548a..f7eef137915bd78e91a7b93fc86a7a76855913fc 100644
--- a/src/RIGID/fix_rigid_nph_small.cpp
+++ b/src/RIGID/fix_rigid_nph_small.cpp
@@ -40,14 +40,15 @@ FixRigidNPHSmall::FixRigidNPHSmall(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (pstat_flag == 0)
- error->all(FLERR,"Pressure control must be used with fix nph");
+ error->all(FLERR,"Pressure control must be used with fix nph/small");
if (tstat_flag == 1)
- error->all(FLERR,"Temperature control must not be used with fix nph");
+ error->all(FLERR,"Temperature control must not be used with fix nph/small");
if (p_start[0] < 0.0 || p_start[1] < 0.0 || p_start[2] < 0.0 ||
p_stop[0] < 0.0 || p_stop[1] < 0.0 || p_stop[2] < 0.0)
- error->all(FLERR,"Target pressure for fix rigid/nph cannot be 0.0");
+ error->all(FLERR,"Target pressure for fix rigid/nph cannot be < 0.0");
// convert input periods to frequency
+
p_freq[0] = p_freq[1] = p_freq[2] = 0.0;
if (p_flag[0]) p_freq[0] = 1.0 / p_period[0];
diff --git a/src/RIGID/fix_rigid_nph_small.h b/src/RIGID/fix_rigid_nph_small.h
index 0b1cf0a64547cba97c6b4d864ce3583915d54deb..8dae871a82a457ce83e312bd95f641a7e3424765 100644
--- a/src/RIGID/fix_rigid_nph_small.h
+++ b/src/RIGID/fix_rigid_nph_small.h
@@ -38,16 +38,16 @@ class FixRigidNPHSmall : public FixRigidNHSmall {
/* ERROR/WARNING messages:
-E: Pressure control must be used with fix rigid nph/small
+E: Pressure control must be used with fix nph/small
-UNDOCUMENTED
+Self-explanatory.
-E: Temperature control must not be used with fix rigid/nph/small
+E: Temperature control must not be used with fix nph/small
-UNDOCUMENTED
+Self-explanatory.
-E: Target pressure for fix rigid/nph/small cannot be 0.0
+E: Target pressure for fix rigid/nph cannot be < 0.0
-UNDOCUMENTED
+Self-explanatory.
*/
diff --git a/src/RIGID/fix_rigid_npt_small.cpp b/src/RIGID/fix_rigid_npt_small.cpp
index c627e568ba1af2df862a56ff232948bf85cb962c..472cccf85a6d02682a136f748dcb85a57cb2767a 100644
--- a/src/RIGID/fix_rigid_npt_small.cpp
+++ b/src/RIGID/fix_rigid_npt_small.cpp
@@ -45,16 +45,16 @@ FixRigidNPTSmall::FixRigidNPTSmall(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Target temperature for fix rigid/npt/small cannot be 0.0");
if (p_start[0] < 0.0 || p_start[1] < 0.0 || p_start[2] < 0.0 ||
p_stop[0] < 0.0 || p_stop[1] < 0.0 || p_stop[2] < 0.0)
- error->all(FLERR,"Target pressure for fix rigid/npt/small cannot be 0.0");
+ error->all(FLERR,"Target pressure for fix rigid/npt/small cannot be < 0.0");
if (t_period <= 0.0) error->all(FLERR,"Fix rigid/npt/small period must be > 0.0");
// thermostat chain parameters
- if (t_chain < 1) error->all(FLERR,"Illegal fix_modify command");
- if (t_iter < 1) error->all(FLERR,"Illegal fix_modify command");
+ if (t_chain < 1) error->all(FLERR,"Fix rigid npt/small t_chain should not be less than 1");
+ if (t_iter < 1) error->all(FLERR,"Fix rigid npt/small t_chain should not be less than 1");
if (t_order != 3 && t_order != 5)
- error->all(FLERR,"Fix_modify order must be 3 or 5");
+ error->all(FLERR,"Fix rigid npt/small t_order must be 3 or 5");
// convert input periods to frequency
diff --git a/src/RIGID/fix_rigid_npt_small.h b/src/RIGID/fix_rigid_npt_small.h
index 535e095d618364d1c4cc5b17d0ec4508531b60a2..cd14e4ce8352657d20d24554dc30335813bd4321 100644
--- a/src/RIGID/fix_rigid_npt_small.h
+++ b/src/RIGID/fix_rigid_npt_small.h
@@ -40,26 +40,30 @@ class FixRigidNPTSmall : public FixRigidNHSmall {
E: Did not set temp or press for fix rigid/npt/small
-UNDOCUMENTED
+Self-explanatory.
E: Target temperature for fix rigid/npt/small cannot be 0.0
-UNDOCUMENTED
+Self-explanatory.
-E: Target pressure for fix rigid/npt/small cannot be 0.0
+E: Target pressure for fix rigid/npt/small cannot be < 0.0
-UNDOCUMENTED
+Self-explanatory.
E: Fix rigid/npt/small period must be > 0.0
-UNDOCUMENTED
+Self-explanatory.
-E: Illegal ... command
+E: Fix rigid npt/small t_chain should not be less than 1
-UNDOCUMENTED
+Self-explanatory.
-E: Fix_modify order must be 3 or 5
+E: Fix rigid npt/small t_iter should not be less than 1
-UNDOCUMENTED
+Self-explanatory.
+
+E: Fix rigid npt/small t_order must be 3 or 5
+
+Self-explanatory.
*/
diff --git a/src/RIGID/fix_rigid_nvt_small.h b/src/RIGID/fix_rigid_nvt_small.h
index 711a65834d6744ba8ef52b34e2b69541eb4391a5..62d550ac2849b5088fa02d1029b6ba6c4fbe3137 100644
--- a/src/RIGID/fix_rigid_nvt_small.h
+++ b/src/RIGID/fix_rigid_nvt_small.h
@@ -39,22 +39,26 @@ class FixRigidNVTSmall : public FixRigidNHSmall {
E: Did not set temp for fix rigid/nvt/small
-UNDOCUMENTED
+Self-explanatory.
E: Target temperature for fix rigid/nvt/small cannot be 0.0
-UNDOCUMENTED
+Self-explanatory.
E: Fix rigid/nvt/small period must be > 0.0
-UNDOCUMENTED
+Self-explanatory.
-E: Illegal ... command
+E: Fix rigid nvt/small t_chain should not be less than 1
-UNDOCUMENTED
+Self-explanatory.
-E: Fix_modify order must be 3 or 5
+E: Fix rigid nvt/small t_iter should not be less than 1
-UNDOCUMENTED
+Self-explanatory.
+
+E: Fix rigid nvt/small t_order must be 3 or 5
+
+Self-explanatory.
*/
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index 5d8f819fe9660a5761f987b3b61e7cc70b05be64..06449da275b76539ee45513e6e46f4c2ee2ac684 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -233,10 +233,9 @@ E: Molecule template ID for fix rigid/small does not exist
Self-explanatory.
-W: Molecule template for fix rigid/small has multiple molecules
+E: Fix rigid/small nvt/npt/nph dilate group ID does not exist
-The fix rigid/small command will only recoginze molecules of a single
-type, i.e. the first molecule in the template.
+Self-explanatory.
E: Fix rigid/small molecule must have coordinates
@@ -272,6 +271,11 @@ E: Fix rigid/small atom has non-zero image flag in a non-periodic dimension
Image flags for non-periodic dimensions should not be set.
+E: Inconsistent use of finite-size particles by molecule template molecules
+
+Not all of the molecules define a radius for their constituent
+particles.
+
E: Insufficient Jacobi rotations for rigid body
Eigensolve for rigid body was not sufficiently accurate.
@@ -290,10 +294,6 @@ E: Unexpected end of fix rigid/small file
A read operation from the file failed.
-E: Fix rigid file has no lines
-
-Self-explanatory.
-
E: Incorrect rigid body format in fix rigid/small file
The number of fields per line is not what expected.
diff --git a/src/SNAP/compute_sna_atom.h b/src/SNAP/compute_sna_atom.h
index 4d34aef06f8ebd38f0ae37f66337a5f49c1c769f..ff5471d03dd80d43136dd7874e76c7e068bc814a 100644
--- a/src/SNAP/compute_sna_atom.h
+++ b/src/SNAP/compute_sna_atom.h
@@ -51,3 +51,25 @@ class ComputeSNAAtom : public Compute {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute sna/atom requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute sna/atom cutoff is longer than pairwise cutoff
+
+Self-explanatory.
+
+W: More than one compute sna/atom
+
+Self-explanatory.
+
+*/
diff --git a/src/SNAP/compute_snad_atom.h b/src/SNAP/compute_snad_atom.h
index cf3805e48d47dd1f523c45a3a238745872aa5b08..6dbd310e444ff1ad6e3ab3beb1dd6e2667e4b436 100644
--- a/src/SNAP/compute_snad_atom.h
+++ b/src/SNAP/compute_snad_atom.h
@@ -52,3 +52,25 @@ class ComputeSNADAtom : public Compute {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute snad/atom requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute snad/atom cutoff is longer than pairwise cutoff
+
+Self-explanatory.
+
+W: More than one compute snad/atom
+
+Self-explanatory.
+
+*/
diff --git a/src/SNAP/compute_snav_atom.h b/src/SNAP/compute_snav_atom.h
index 79e9d020ed101fce24737273aa6bf19dd99756a2..0c4d1cf7887a8d22f3a9e392127f25f2ead61ddf 100644
--- a/src/SNAP/compute_snav_atom.h
+++ b/src/SNAP/compute_snav_atom.h
@@ -53,3 +53,25 @@ class ComputeSNAVAtom : public Compute {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute snav/atom requires a pair style be defined
+
+Self-explanatory.
+
+E: Compute snav/atom cutoff is longer than pairwise cutoff
+
+Self-explanatory.
+
+W: More than one compute snav/atom
+
+Self-explanatory.
+
+*/
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index f7f15593ec10ff45c0f6fb0a142e9112c9c5feb7..584ff66116c0904227c93d51bd50609bc91e646f 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -23,10 +23,11 @@
#include "neigh_list.h"
#include "neigh_request.h"
#include "sna.h"
-#include "memory.h"
-#include "error.h"
#include "openmp_snap.h"
#include "domain.h"
+#include "memory.h"
+#include "error.h"
+
#include <cmath>
using namespace LAMMPS_NS;
@@ -749,15 +750,7 @@ void PairSNAP::load_balance()
if (comm->cutghostuser <
neighbor->cutneighmax+extra_cutoff())
- error->all(FLERR,"Communication cutoff is too small "
- "for SNAP micro load balancing.\n"
- "Typically this can happen, if you change "
- "the neighbor skin after your pair_style "
- "command or if your box dimensions grow "
- "during the run.\n"
- "You need to set it via "
- "'communicate single cutoff NUMBER' "
- "to the needed length.");
+ error->all(FLERR,"Communication cutoff too small for SNAP micro load balancing");
int nrecv = ghostinum;
int totalsend = 0;
@@ -1239,12 +1232,11 @@ void PairSNAP::settings(int narg, char **arg)
// optional arguments
for (int i=0; i < narg; i++) {
- if (i+2>narg) error->all(FLERR,"Illegal pair_style command."
- " Too few arguments.");
+ if (i+2>narg) error->all(FLERR,"Illegal pair_style command");
if (strcmp(arg[i],"nthreads")==0) {
nthreads=force->inumeric(FLERR,arg[++i]);
#if defined(LMP_USER_OMP)
- error->all(FLERR,"Please set number of threads via package omp command");
+ error->all(FLERR,"Must set number of threads via package omp command");
#else
omp_set_num_threads(nthreads);
comm->nthreads=nthreads;
@@ -1271,8 +1263,8 @@ void PairSNAP::settings(int narg, char **arg)
double tmp = mincutoff + 0.1;
sprintf(buffer, "Communication cutoff is too small "
- "for SNAP micro load balancing. "
- "It will be increased to: %lf.",mincutoff+0.1);
+ "for SNAP micro load balancing, increased to %lf",
+ mincutoff+0.1);
if (comm->me==0)
error->warning(FLERR,buffer);
@@ -1295,14 +1287,10 @@ void PairSNAP::settings(int narg, char **arg)
if (strcmp(arg[i],"determine")==0)
schedule_user = 5;
if (schedule_user == 0)
- error->all(FLERR,"Illegal pair_style command."
- " Illegal schedule argument.");
+ error->all(FLERR,"Illegal pair_style command");
continue;
}
- char buffer[255];
- sprintf(buffer, "Illegal pair_style command."
- " Unrecognized argument: %s.\n",arg[i]);
- error->all(FLERR,buffer);
+ error->all(FLERR,"Illegal pair_style command");
}
if (nthreads < 0)
@@ -1322,8 +1310,7 @@ void PairSNAP::settings(int narg, char **arg)
use_shared_arrays ||
do_load_balance ||
schedule_user)
- error->all(FLERR,"Illegal pair_style command."
- "Advanced options require setting 'optimized 1'.");
+ error->all(FLERR,"Illegal pair_style command");
}
/* ----------------------------------------------------------------------
diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h
index 6c4282c64037132e4290f407193c80f9dabc7034..a6395bfd6a3d308a255ca17107149b36bb929697 100644
--- a/src/SNAP/pair_snap.h
+++ b/src/SNAP/pair_snap.h
@@ -108,3 +108,64 @@ protected:
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Communication cutoff too small for SNAP micro load balancing
+
+This can happen if you change the neighbor skin after your pair_style
+command or if your box dimensions grow during a run. You can set the
+cutoff explicitly via the comm_modify cutoff command.
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Must set number of threads via package omp command
+
+Because you are using the USER-OMP package, set the number of threads
+via its settings, not by the pair_style snap nthreads setting.
+
+W: Communication cutoff is too small for SNAP micro load balancing, increased to %lf
+
+Self-explanatory.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: Incorrect SNAP parameter file
+
+The file cannot be parsed correctly, check its internal syntax.
+
+E: Pair style SNAP requires newton pair on
+
+See the newton command. This is a restriction to use the SNAP
+potential.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Cannot open SNAP coefficient file %s
+
+The specified SNAP coefficient file cannot be opened. Check that the
+path and name are correct.
+
+E: Incorrect format in SNAP coefficient file
+
+Incorrect number of words per line in the coefficient file.
+
+E: Cannot open SNAP parameter file %s
+
+The specified SNAP parameter file cannot be opened. Check that the
+path and name are correct.
+
+E: Incorrect format in SNAP parameter file
+
+Incorrect number of words per line in the parameter file.
+
+*/
diff --git a/src/SNAP/sna.cpp b/src/SNAP/sna.cpp
index 8a81df77d7ceb3be0f2a5730b21f05e5ce47a840..00e2b9df747b4f1476679dee0689e26b0c549c7e 100644
--- a/src/SNAP/sna.cpp
+++ b/src/SNAP/sna.cpp
@@ -1727,7 +1727,7 @@ double SNA::factorial(int n)
1.503616514865e+300,
};
- if(n < 0 || n > nmax) {
+ if (n < 0 || n > nmax) {
char str[128];
sprintf(str, "Invalid argument to factorial %d", n);
error->all(FLERR, str);
diff --git a/src/SNAP/sna.h b/src/SNAP/sna.h
index b9bd792ae22ef81397648bb15cb5a82cffc8ceff..260d4bfe353212f620125e34459167532b30b399 100644
--- a/src/SNAP/sna.h
+++ b/src/SNAP/sna.h
@@ -141,3 +141,12 @@ private:
}
#endif
+
+/* ERROR/WARNING messages:
+
+E: Invalid argument to factorial %d
+
+N must be >= 0 and <= 167, otherwise the factorial result is too
+large.
+
+*/
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index 5f159867f0022cbf0f48d87dcd4e3f2cbf918b73..b5639aefa3f170704da6ac85071bf6dfca548df6 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -1336,20 +1336,22 @@ void FixSRD::collisions_single()
ninside++;
if (insideflag == INSIDE_ERROR || insideflag == INSIDE_WARN) {
char str[128];
- if (type != WALL)
+ if (type != WALL) {
sprintf(str,
"SRD particle " TAGINT_FORMAT " started "
"inside big particle " TAGINT_FORMAT
" on step " BIGINT_FORMAT " bounce %d",
atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
- else
+ if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
+ error->warning(FLERR,str);
+ } else{
sprintf(str,
"SRD particle " TAGINT_FORMAT " started "
- "inside big particle " TAGINT_FORMAT
- " on step " BIGINT_FORMAT " bounce %d",
- atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
- if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
- error->warning(FLERR,str);
+ "inside wall %d on step " BIGINT_FORMAT " bounce %d",
+ atom->tag[i],j,update->ntimestep,ibounce+1);
+ if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
+ error->warning(FLERR,str);
+ }
}
break;
}
@@ -1493,13 +1495,22 @@ void FixSRD::collisions_multi()
ninside++;
if (insideflag == INSIDE_ERROR || insideflag == INSIDE_WARN) {
char str[128];
- sprintf(str,
- "SRD particle " TAGINT_FORMAT " started "
- "inside big particle " TAGINT_FORMAT
- " on step " BIGINT_FORMAT " bounce %d",
- atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
- if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
- error->warning(FLERR,str);
+ if (type != WALL) {
+ sprintf(str,
+ "SRD particle " TAGINT_FORMAT " started "
+ "inside big particle " TAGINT_FORMAT
+ " on step " BIGINT_FORMAT " bounce %d",
+ atom->tag[i],atom->tag[j],update->ntimestep,ibounce+1);
+ if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
+ error->warning(FLERR,str);
+ } else{
+ sprintf(str,
+ "SRD particle " TAGINT_FORMAT " started "
+ "inside wall %d on step " BIGINT_FORMAT " bounce %d",
+ atom->tag[i],j,update->ntimestep,ibounce+1);
+ if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
+ error->warning(FLERR,str);
+ }
}
t_first = 0.0;
break;
diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h
index ca1cf09c9e7b8149fb1efcb533cde6f8fc8b89b8..fae9780b8926e498545cf1fd75fe15336f8d291c 100644
--- a/src/SRD/fix_srd.h
+++ b/src/SRD/fix_srd.h
@@ -278,7 +278,7 @@ E: Fix srd requires ghost atoms store velocity
Use the comm_modify vel yes command to enable this.
-E: Fix SRD no-slip requires atom attribute torque
+E: Fix srd no-slip requires atom attribute torque
This is because the SRD collisions will impart torque to the solute
particles.
@@ -288,6 +288,10 @@ E: Cannot change timestep once fix srd is setup
This is because various SRD properties depend on the timestep
size.
+E: Fix srd can only currently be used with comm_style brick
+
+This is a current restriction in LAMMPS.
+
E: Cannot use fix wall/srd more than once
Nor is their a need to since multiple walls can be specified
@@ -345,6 +349,16 @@ W: SRD particle %d started inside big particle %d on step %ld bounce %d
See the inside keyword if you want this message to be an error vs
warning.
+E: SRD particle %d started inside wall %d on step %ld bounce %d
+
+See the inside keyword if you want this message to be an error vs
+warning.
+
+W: SRD particle %d started inside wall %d on step %ld bounce %d
+
+See the inside keyword if you want this message to be an error vs
+warning.
+
E: Bad quadratic solve for particle/line collision
This is an internal error. It should nornally not occur.
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index ac3bcbda8d3d562c48dc207d8e195e9e5e072fad..adf7b7846e59efb4531681693512aa60bf202f3e 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -71,14 +71,15 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
iarg++;
}
else if (strcmp(arg[iarg], "radius") == 0) {
- if (iarg + 2 > narg || strstr(arg[iarg+1],"v_") != arg[iarg+1] ) error->all(FLERR,"Missing atom style variable for radical voronoi tesselation radius.");
+ if (iarg + 2 > narg || strstr(arg[iarg+1],"v_") != arg[iarg+1] )
+ error->all(FLERR,"Illegal compute voronoi/atom command");
int n = strlen(&arg[iarg+1][2]) + 1;
radstr = new char[n];
strcpy(radstr,&arg[iarg+1][2]);
iarg += 2;
}
else if (strcmp(arg[iarg], "surface") == 0) {
- if (iarg + 2 > narg) error->all(FLERR,"Missing group name after keyword 'surface'.");
+ if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
// group all is a special case where we just skip group testing
if(strcmp(arg[iarg+1], "all") == 0) {
surface = VOROSURF_ALL;
@@ -91,20 +92,19 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
size_peratom_cols = 3;
iarg += 2;
} else if (strcmp(arg[iarg], "edge_histo") == 0) {
- if (iarg + 2 > narg) error->all(FLERR,"Missing maximum edge count after keyword 'edge_histo'.");
+ if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
maxedge = force->inumeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg], "face_threshold") == 0) {
- if (iarg + 2 > narg) error->all(FLERR,"Missing minimum face area after keyword 'face_threshold'.");
+ if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
fthresh = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg], "edge_threshold") == 0) {
- if (iarg + 2 > narg) error->all(FLERR,"Missing minimum edge length after keyword 'edge_threshold'.");
+ if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
ethresh = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
}
- else
- error->all(FLERR,"Illegal compute voronoi/atom command");
+ else error->all(FLERR,"Illegal compute voronoi/atom command");
}
if (occupation && ( surface!=VOROSURF_NONE || maxedge>0 ) )
@@ -273,9 +273,9 @@ void ComputeVoronoi::buildCells()
// check and fetch atom style variable data
int radvar = input->variable->find(radstr);
if (radvar < 0)
- error->all(FLERR,"Variable name for voronoi radius set does not exist");
+ error->all(FLERR,"Variable name for voronoi radius does not exist");
if (!input->variable->atomstyle(radvar))
- error->all(FLERR,"Variable for voronoi radius is not atom style");
+ error->all(FLERR,"Variable for voronoi radius is not atom style");
// prepare destination buffer for variable evaluation
if (nlocal > rmax) {
memory->destroy(rfield);
@@ -455,7 +455,7 @@ void ComputeVoronoi::processCell(voronoicell_neighbor &c, int i)
// each entry in neigh should correspond to an entry in narea
if (neighs != narea.size())
- error->all(FLERR,"voro++ error: 'narea' and 'neigh' have a different size.");
+ error->all(FLERR,"Voro++ error: narea and neigh have a different size");
// loop over all faces (neighbors) and check if they are in the surface group
for (j=0; j<neighs; ++j)
diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h
index 3bc45891a152442b4049058cb0da0909e77e875f..ca58eca5742d96b5e5a483ee48bc99dfe4f1e654 100644
--- a/src/VORONOI/compute_voronoi_atom.h
+++ b/src/VORONOI/compute_voronoi_atom.h
@@ -71,12 +71,24 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
-E: Compute voronoi/atom not allowed for triclinic boxes
+E: Could not find compute/voronoi surface group ID
-This is a current restriction of this command.
+Self-explanatory.
-W: More than one compute voronoi/atom command
+E: Illegal compute voronoi/atom command (occupation and (surface or edges))
-It is not efficient to use compute voronoi/atom more than once.
+Self-explanatory.
+
+E: Variable name for voronoi radius does not exist
+
+Self-explanatory.
+
+E: Variable for voronoi radius is not atom style
+
+Self-explanatory.
+
+E: Voro++ error: narea and neigh have a different size
+
+This error is returned by the Voro++ library.
*/
diff --git a/src/XTC/dump_xtc.cpp b/src/XTC/dump_xtc.cpp
index f2709f431fa8c45b6734fc669fcdad4720a22834..5f7bee27db68408f140609856e7dfc5771686881 100644
--- a/src/XTC/dump_xtc.cpp
+++ b/src/XTC/dump_xtc.cpp
@@ -33,9 +33,10 @@
#include "update.h"
#include "group.h"
#include "output.h"
-#include "error.h"
#include "force.h"
+#include "comm.h"
#include "memory.h"
+#include "error.h"
using namespace LAMMPS_NS;
@@ -85,8 +86,9 @@ DumpXTC::DumpXTC(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
// in reduced units we do not scale anything
if (strcmp(update->unit_style,"lj") == 0) {
sfactor = tfactor = 1.0;
- error->warning(FLERR,"No automatic unit conversion to XTC file "
- "format conventions possible for 'units lj'");
+ if (comm->me == 0)
+ error->warning(FLERR,"No automatic unit conversion to XTC file "
+ "format conventions possible for units lj");
}
openfile();
@@ -292,13 +294,13 @@ int DumpXTC::modify_param(int narg, char **arg)
if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
sfactor = force->numeric(FLERR,arg[1]);
if (sfactor <= 0.0)
- error->all(FLERR,"Illegal dump_modify sfactor value (must be >0.0)");
+ error->all(FLERR,"Illegal dump_modify sfactor value (must be > 0.0)");
return 2;
} else if (strcmp(arg[0],"tfactor") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
tfactor = force->numeric(FLERR,arg[1]);
if (tfactor <= 0.0)
- error->all(FLERR,"Illegal dump_modify tfactor value (must be >0.0)");
+ error->all(FLERR,"Illegal dump_modify tfactor value (must be > 0.0)");
return 2;
}
return 0;
diff --git a/src/XTC/dump_xtc.h b/src/XTC/dump_xtc.h
index 0c1eed5204136ddb009bea5cc2b34a5e2697ebf5..c76d3ad5cb953488ed6345489b40b86c45abfabc 100644
--- a/src/XTC/dump_xtc.h
+++ b/src/XTC/dump_xtc.h
@@ -79,6 +79,10 @@ E: Too many atoms for dump xtc
The system size must fit in a 32-bit integer to use this dump
style.
+W: No automatic unit conversion to XTC file format conventions possible for units lj
+
+This means no scaling will be performed.
+
E: Dump xtc requires sorting by atom ID
Use the dump_modify sort command to enable this.
@@ -104,4 +108,12 @@ E: Too big a timestep for dump xtc
The timestep must fit in a 32-bit integer to use this dump style.
+E: Illegal dump_modify sfactor value (must be >0.0)
+
+Self-explanatory.
+
+E: Illegal dump_modify tfactor value (must be >0.0)
+
+Self-explanatory.
+
*/
diff --git a/src/angle_hybrid.h b/src/angle_hybrid.h
index 46ec7d5959712d133409c88106f4e7a0fa5df7dc..8cefe7d1bdbed50d1c3c4928cf3b6b6f007ab10a 100644
--- a/src/angle_hybrid.h
+++ b/src/angle_hybrid.h
@@ -80,11 +80,11 @@ Self-explanatory.
E: BondAngle coeff for hybrid angle has invalid format
-UNDOCUMENTED
+No "ba" field should appear in data file entry.
E: BondBond coeff for hybrid angle has invalid format
-UNDOCUMENTED
+No "bb" field should appear in data file entry.
E: Angle coeff for hybrid has invalid style
diff --git a/src/atom.h b/src/atom.h
index 2de70119a37eac0ef289e79913fce36477f0158e..97a572dccda5dc48717390aef946ea615c873e0c 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -1,3 +1,4 @@
+
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
@@ -304,7 +305,7 @@ Atom IDs are used to identify and find partner atoms in bonds.
E: Unknown atom style
-UNDOCUMENTED
+The choice of atom style is unknown.
E: Could not find atom_modify first group ID
@@ -467,8 +468,4 @@ E: Too many atom sorting bins
This is likely due to an immense simulation box that has blown up
to a large size.
-U: Invalid atom style
-
-The choice of atom style is unknown.
-
*/
diff --git a/src/atom_vec.h b/src/atom_vec.h
index ef341d1d0d2c1c352c8bd4ea11251155f6fed3c4..baa27dfaa67d6b26b44d3f052ea297351273685e 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -164,6 +164,6 @@ Self-explanatory.
E: KOKKOS package requires a kokkos enabled atom_style
-UNDOCUMENTED
+Self-explanatory.
*/
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index a8bca5f12a029030ae80ef139f7a5abb47201eb1..e35f695eddc7719c20749ecb83f0ec578f5d4b31 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -124,7 +124,7 @@ No body style argument was provided.
E: Unknown body style
-UNDOCUMENTED
+The choice of body style is unknown.
E: Per-processor system is too big
@@ -143,8 +143,4 @@ E: Assigning body parameters to non-body atom
Self-explanatory.
-U: Invalid body style
-
-The choice of body style is unknown.
-
*/
diff --git a/src/balance.h b/src/balance.h
index 54a60de9485373dc5dd7c0ef100656b530402da2..f00566881a14b9295813dc443141ae1d968a2602 100644
--- a/src/balance.h
+++ b/src/balance.h
@@ -107,11 +107,11 @@ Self-explanatory.
E: Balance shift string is invalid
-UNDOCUMENTED
+The string can only contain the characters "x", "y", or "z".
E: Balance rcb cannot be used with comm_style brick
-UNDOCUMENTED
+Comm_style tiled must be used instead.
E: Lost atoms via balance: original %ld current %ld
@@ -123,8 +123,4 @@ This should not occur. It means two or more cutting plane locations
are on top of each other or out of order. Report the problem to the
developers.
-U: Balance dynamic string is invalid
-
-The string can only contain the characters "x", "y", or "z".
-
*/
diff --git a/src/comm.h b/src/comm.h
index 87a9a5f9f332fd604ffe74cadf90bc230ae2a2e5..8c402607072ceee1c8f38d2b0729d7b65f3c7575 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -144,58 +144,65 @@ class Comm : protected Pointers {
W: OMP_NUM_THREADS environment is not set.
-UNDOCUMENTED
+This environment variable must be set appropriately to use the
+USER-OMP pacakge.
+
+E: Bad grid of processors
+
+The 3d grid of processors defined by the processors command does not
+match the number of processors LAMMPS is being run on.
+
+E: Processor count in z must be 1 for 2d simulation
+
+Self-explanatory.
E: Illegal ... command
-UNDOCUMENTED
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
-E: Invalid group in comm_modify command
+E: Invalid group in communicate command
-UNDOCUMENTED
+Self-explanatory.
-E: Comm_modify group != atom_modify first group
+E: Communicate group != atom_modify first group
-UNDOCUMENTED
+Self-explanatory.
-E: Invalid cutoff in comm_modify command
+E: Invalid cutoff in communicate command
-UNDOCUMENTED
+Specified cutoff must be >= 0.0.
E: Specified processors != physical processors
-UNDOCUMENTED
+The 3d grid of processors defined by the processors command does not
+match the number of processors LAMMPS is being run on.
E: Cannot use processors part command without using partitions
-UNDOCUMENTED
+See the command-line -partition switch.
E: Invalid partitions in processors part command
-UNDOCUMENTED
+Valid partitions are numbered 1 to N and the sender and receiver
+cannot be the same partition.
E: Sending partition in processors part command is already a sender
-UNDOCUMENTED
+Cannot specify a partition to be a sender twice.
E: Receiving partition in processors part command is already a receiver
-UNDOCUMENTED
+Cannot specify a partition to be a receiver twice.
E: Processors grid numa and map style are incompatible
-UNDOCUMENTED
+Using numa for gstyle in the processors command requires using
+cart for the map option.
E: Processors part option and grid style are incompatible
-UNDOCUMENTED
-
-E: Bad grid of processors
-
-UNDOCUMENTED
-
-E: Processor count in z must be 1 for 2d simulation
-
-UNDOCUMENTED
+Cannot use gstyle numa or custom with the part option.
*/
diff --git a/src/comm_brick.h b/src/comm_brick.h
index f39746bc41871cf6b89dcc5bd929930726f0af10..0acd27c34194ed2792deb27f81b826f69b6210c5 100644
--- a/src/comm_brick.h
+++ b/src/comm_brick.h
@@ -94,69 +94,6 @@ class CommBrick : public Comm {
E: Cannot change to comm_style brick from tiled layout
-UNDOCUMENTED
-
-U: OMP_NUM_THREADS environment is not set.
-
-This environment variable must be set appropriately to use the
-USER-OMP pacakge.
-
-U: Bad grid of processors
-
-The 3d grid of processors defined by the processors command does not
-match the number of processors LAMMPS is being run on.
-
-U: Processor count in z must be 1 for 2d simulation
-
Self-explanatory.
-U: Illegal ... command
-
-Self-explanatory. Check the input script syntax and compare to the
-documentation for the command. You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.
-
-U: Invalid group in communicate command
-
-Self-explanatory.
-
-U: Communicate group != atom_modify first group
-
-Self-explanatory.
-
-U: Invalid cutoff in communicate command
-
-Specified cutoff must be >= 0.0.
-
-U: Specified processors != physical processors
-
-The 3d grid of processors defined by the processors command does not
-match the number of processors LAMMPS is being run on.
-
-U: Cannot use processors part command without using partitions
-
-See the command-line -partition switch.
-
-U: Invalid partitions in processors part command
-
-Valid partitions are numbered 1 to N and the sender and receiver
-cannot be the same partition.
-
-U: Sending partition in processors part command is already a sender
-
-Cannot specify a partition to be a sender twice.
-
-U: Receiving partition in processors part command is already a receiver
-
-Cannot specify a partition to be a receiver twice.
-
-U: Processors grid numa and map style are incompatible
-
-Using numa for gstyle in the processors command requires using
-cart for the map option.
-
-U: Processors part option and grid style are incompatible
-
-Cannot use gstyle numa or custom with the part option.
-
*/
diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index e5aa3453bc5a2e03a400d0302fcb00bff48db161..62cb3099224bf4c54d4c34c25fbda981c851dda5 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -154,30 +154,32 @@ class CommTiled : public Comm {
E: USER-CUDA package does not yet support comm_style tiled
-UNDOCUMENTED
+Self-explanatory.
E: KOKKOS package does not yet support comm_style tiled
-UNDOCUMENTED
+Self-explanatory.
E: Cannot yet use comm_style tiled with triclinic box
-UNDOCUMENTED
+Self-explanatory.
E: Cannot yet use comm_style tiled with multi-mode comm
-UNDOCUMENTED
+Self-explanatory.
E: Communication cutoff for comm_style tiled cannot exceed periodic box length
-UNDOCUMENTED
+Self-explanatory.
E: Comm tiled mis-match in box drop brick
-UNDOCUMENTED
+Internal error check in comm_style tiled which should not occur.
+Contact the developers.
E: Comm tiled invalid index in box drop brick
-UNDOCUMENTED
+Internal error check in comm_style tiled which should not occur.
+Contact the developers.
*/
diff --git a/src/compute.h b/src/compute.h
index bb8d2b3cbbfa358164a84bc1434079eebb63b720..d914652be29c47e6741cdc0720251a7fc333b850 100644
--- a/src/compute.h
+++ b/src/compute.h
@@ -189,20 +189,4 @@ E: Compute does not allow an extra compute or fix to be reset
This is an internal LAMMPS error. Please report it to the
developers.
-U: Atom with molecule ID = 0 included in compute molecule group
-
-The group used in a compute command that operates on moleclues
-includes atoms with no molecule ID. This is probably not what you
-want.
-
-U: Too many molecules for compute
-
-The limit is 2^31 = ~2 billion molecules.
-
-U: One or more compute molecules has atoms not in group
-
-The group used in a compute command that operates on moleclues does
-not include all the atoms in some molecules. This is probably not
-what you want.
-
*/
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index 9a4c0c5c9e36decbf3d0a16a940b540e97d0ddaa..2eeb0467bbeb640e37cb8af55d5dce3b1c1ff989 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -548,7 +548,7 @@ void ComputeChunkAtom::compute_peratom()
set lock, so that nchunk will not change from startstep to stopstep
called by fix ave/chunk for duration of its Nfreq epoch
OK if called by multiple fix ave/chunk commands
- but error if all callers do not have same duration
+ error if all callers do not have same duration
last caller holds the lock, so it can also unlock
lockstop can be positive for final step of finite-size time window
or can be -1 for infinite-size time window
@@ -564,7 +564,7 @@ void ComputeChunkAtom::lock(Fix *fixptr, bigint startstep, bigint stopstep)
}
if (startstep != lockstart || stopstep != lockstop)
- error->all(FLERR,"Two fix ave/chunk commands using "
+ error->all(FLERR,"Two fix ave commands using "
"same compute chunk/atom command in incompatible ways");
// set lock to last calling Fix, since it will be last to unlock()
@@ -1119,7 +1119,7 @@ int ComputeChunkAtom::setup_bins()
hi = origin[m] - n*delta[m];
}
- if (lo > hi) error->all(FLERR,"Invalid bin bounds in fix ave/spatial");
+ if (lo > hi) error->all(FLERR,"Invalid bin bounds in compute chunk/atom");
offset[m] = lo;
nlayers[m] = static_cast<int> ((hi-lo) * invdelta[m] + 0.5);
diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h
index 0f8aea18cc0d098835bfaef8709c5663a1eed72c..6fbf675b444056a686da4d47fe64373a4aa5f6b1 100644
--- a/src/compute_chunk_atom.h
+++ b/src/compute_chunk_atom.h
@@ -120,98 +120,99 @@ command-line option when running LAMMPS to see the offending line.
E: Region ID for compute chunk/atom does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom molecule for non-molecular system
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom without bins cannot use discard mixed
-UNDOCUMENTED
+That discard option only applies to the binning styles.
E: Compute ID for compute chunk/atom does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom compute does not calculate per-atom values
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom compute does not calculate a per-atom vector
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom compute does not calculate a per-atom array
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom compute array is accessed out-of-range
-UNDOCUMENTED
+The index for the array is out of bounds.
E: Fix ID for compute chunk/atom does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom fix does not calculate per-atom values
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom fix does not calculate a per-atom vector
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom fix does not calculate a per-atom array
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom fix array is accessed out-of-range
-UNDOCUMENTED
+the index for the array is out of bounds.
E: Variable name for compute chunk/atom does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom variable is not atom-style variable
-UNDOCUMENTED
+Self-explanatory.
E: Compute chunk/atom for triclinic boxes requires units reduced
-UNDOCUMENTED
+Self-explanatory.
E: Molecule IDs too large for compute chunk/atom
-UNDOCUMENTED
+The IDs must not be larger than can be stored in a 32-bit integer
+since chunk IDs are 32-bit integers.
E: Compute chunk/atom ids once but nchunk is not once
-UNDOCUMENTED
+You cannot assign chunks IDs to atom permanently if the number of
+chunks may change.
-E: Two fix ave/chunk commands using same compute chunk/atom command in incompatible ways
+E: Two fix ave commands using same compute chunk/atom command in incompatible ways
-UNDOCUMENTED
+They are both attempting to "lock" the chunk/atom command so that the
+chunk assignments persist for some number of timesteps, but are doing
+it in different ways.
E: Fix used in compute chunk/atom not computed at compatible time
-UNDOCUMENTED
+The chunk/atom compute cannot query the output of the fix on a timestep
+it is needed.
W: One or more chunks do not contain all atoms in molecule
-UNDOCUMENTED
+This may not be what you intended.
-E: Invalid bin bounds in fix ave/spatial
+E: Invalid bin bounds in compute chunk/atom
-UNDOCUMENTED
+The lo/hi values are inconsistent.
E: Cannot use compute chunk/atom bin z for 2d model
-UNDOCUMENTED
-
-U: More than one compute ke/atom
-
-It is not efficient to use compute ke/atom more than once.
+Self-explanatory.
*/
diff --git a/src/compute_com_chunk.h b/src/compute_com_chunk.h
index eeb62208b3b0acece77140c4a5b3fcf7a89b0ce0..e783daf46d685249ac7adbd55a58fa6db1b32e01 100644
--- a/src/compute_com_chunk.h
+++ b/src/compute_com_chunk.h
@@ -67,18 +67,10 @@ command-line option when running LAMMPS to see the offending line.
E: Chunk/atom compute does not exist for compute com/chunk
-UNDOCUMENTED
-
-E: Compute com/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute com/molecule requires molecular atom style
-
Self-explanatory.
-U: Molecule count changed in compute com/molecule
+E: Compute com/chunk does not use chunk/atom compute
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
*/
diff --git a/src/compute_gyration_chunk.h b/src/compute_gyration_chunk.h
index 9d3a24faf821688f9732fc341ff4ab492e2b1d92..e489de5f779798f71a81f0fb9278f53b682cc237 100644
--- a/src/compute_gyration_chunk.h
+++ b/src/compute_gyration_chunk.h
@@ -71,18 +71,10 @@ command-line option when running LAMMPS to see the offending line.
E: Chunk/atom compute does not exist for compute gyration/chunk
-UNDOCUMENTED
-
-E: Compute gyration/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute gyration/molecule requires molecular atom style
-
Self-explanatory.
-U: Molecule count changed in compute gyration/molecule
+E: Compute gyration/chunk does not use chunk/atom compute
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
*/
diff --git a/src/compute_inertia_chunk.h b/src/compute_inertia_chunk.h
index a7f802b2661c2b7bdfae6b9beac5213cf4547a0e..8608b352b1846eb2776d749ae4dc596d1776d5df 100644
--- a/src/compute_inertia_chunk.h
+++ b/src/compute_inertia_chunk.h
@@ -66,18 +66,10 @@ command-line option when running LAMMPS to see the offending line.
E: Chunk/atom compute does not exist for compute inertia/chunk
-UNDOCUMENTED
-
-E: Compute inertia/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute inertia/molecule requires molecular atom style
-
Self-explanatory.
-U: Molecule count changed in compute inertia/molecule
+E: Compute inertia/chunk does not use chunk/atom compute
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
*/
diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h
index 97e2a2578b3e7af82a5c8b4455eb7a63cf885bea..f220fde233f7e0d4c90407c329c89b34a14f3ec4 100644
--- a/src/compute_msd_chunk.h
+++ b/src/compute_msd_chunk.h
@@ -69,22 +69,16 @@ command-line option when running LAMMPS to see the offending line.
E: Chunk/atom compute does not exist for compute msd/chunk
-UNDOCUMENTED
+Self-explanatory.
E: Compute msd/chunk does not use chunk/atom compute
-UNDOCUMENTED
+The style of the specified compute is not chunk/atom.
E: Compute msd/chunk nchunk is not static
-UNDOCUMENTED
-
-U: Compute com/molecule requires molecular atom style
-
-Self-explanatory.
-
-U: Molecule count changed in compute com/molecule
-
-Number of molecules must remain constant over time.
+This is required because the MSD cannot be computed consistently if
+the number of chunks is changing. Compute chunk/atom allows setting
+nchunk to be static.
*/
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index 02b5700f6cbc103dd71bd0a9682bf2d6af47b7ac..8e57130f93bba346e2b26ada6f1f0e6e068bf55a 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -222,8 +222,8 @@ void ComputePressure::compute_vector()
error->all(FLERR,"Virial was not tallied on needed timestep");
if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
- error->all(FLERR,"Kspace_modify pressure/scalar no required "
- "for components of pressure tensor with kspace_style msm");
+ error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
+ "tensor components with kspace_style msm");
// invoke temperature if it hasn't been already
diff --git a/src/compute_pressure.h b/src/compute_pressure.h
index 7b0b99ef45cc90493e4e9b1b3e81cd703226d8e7..4ff11683750941d7ddcdcdd808753df849e0f444 100644
--- a/src/compute_pressure.h
+++ b/src/compute_pressure.h
@@ -76,7 +76,7 @@ temperature.
E: Compute pressure requires temperature ID to include kinetic energy
-UNDOCUMENTED
+The keflag cannot be used unless a temperature compute is provided.
E: Virial was not tallied on needed timestep
@@ -84,13 +84,9 @@ You are using a thermo keyword that requires potentials to
have tallied the virial, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
-E: Kspace_modify pressure/scalar no required for components of pressure tensor with kspace_style msm
+E: Must use 'kspace_modify pressure/scalar no' for tensor components with kspace_style msm
-UNDOCUMENTED
-
-U: Must use 'kspace_modify pressure/scalar no' to get individual
-components of pressure tensor with kspace_style MSM
-
-Self-explanatory.
+Otherwise MSM will compute only a scalar pressure. See the kspace_modify
+command for details on this setting.
*/
diff --git a/src/compute_property_chunk.h b/src/compute_property_chunk.h
index 5cb52b2af1a1c1816d03d7bc3a8464d9ec0d50ee..077129a06ead44ced9d8ef2026e8bce2c84702a5 100644
--- a/src/compute_property_chunk.h
+++ b/src/compute_property_chunk.h
@@ -77,42 +77,30 @@ command-line option when running LAMMPS to see the offending line.
E: Compute chunk/atom stores no IDs for compute property/chunk
-UNDOCUMENTED
+It will only store IDs if its compress option is enabled.
E: Compute chunk/atom stores no coord1 for compute property/chunk
-UNDOCUMENTED
+Only certain binning options for comptue chunk/atom store coordinates.
E: Compute chunk/atom stores no coord2 for compute property/chunk
-UNDOCUMENTED
+Only certain binning options for comptue chunk/atom store coordinates.
E: Compute chunk/atom stores no coord3 for compute property/chunk
-UNDOCUMENTED
+Only certain binning options for comptue chunk/atom store coordinates.
E: Invalid keyword in compute property/chunk command
-UNDOCUMENTED
-
-E: Chunk/atom compute does not exist for compute property/chunk
-
-UNDOCUMENTED
-
-E: Compute property/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute property/molecule requires molecular atom style
-
Self-explanatory.
-U: Invalid keyword in compute property/molecule command
+E: Chunk/atom compute does not exist for compute property/chunk
Self-explanatory.
-U: Molecule count changed in compute property/molecule
+E: Compute property/chunk does not use chunk/atom compute
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
*/
diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index a0ee7ec01baf76d4670e56cffbc7d4bdb3b7e32c..c13a263bdf93b063bbb8877518928d7954e8e5b3 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -59,7 +59,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
idregion = new char[n];
strcpy(idregion,arg[3]);
iarg = 4;
- } else error->all(FLERR,"Unkown derived compute reduce style");
+ }
if (strcmp(arg[iarg],"sum") == 0) mode = SUM;
else if (strcmp(arg[iarg],"min") == 0) mode = MINN;
diff --git a/src/compute_reduce.h b/src/compute_reduce.h
index fa7cb911df07f4ab97fc22e9eeca16d7babf08e4..9701f0e61efa48b0cd04c4c5e75c20e8043391ff 100644
--- a/src/compute_reduce.h
+++ b/src/compute_reduce.h
@@ -74,10 +74,6 @@ E: Region ID for compute reduce/region does not exist
Self-explanatory.
-E: Unkown derived compute reduce style
-
-UNDOCUMENTED
-
E: Compute reduce replace requires min or max mode
Self-explanatory.
diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h
index ffb1d87095278d8c2f169be05782d0d89ee6ca73..f470a59031dc2097fbf30322b696fbc212c8a6a4 100644
--- a/src/compute_stress_atom.h
+++ b/src/compute_stress_atom.h
@@ -59,11 +59,11 @@ command-line option when running LAMMPS to see the offending line.
E: Could not find compute stress/atom temperature ID
-UNDOCUMENTED
+Self-explanatory.
E: Compute stress/atom temperature ID does not compute temperature
-UNDOCUMENTED
+The specified compute must compute temperature.
E: Per-atom virial was not tallied on needed timestep
diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h
index 67ce89a951a2f3cc786d01dc3a1470280bf97ac5..d9787d6015c7749ae6072b559655de459b50b59b 100644
--- a/src/compute_temp_chunk.h
+++ b/src/compute_temp_chunk.h
@@ -84,34 +84,26 @@ command-line option when running LAMMPS to see the offending line.
E: Could not find compute ID for temperature bias
-UNDOCUMENTED
+Self-explanatory.
E: Bias compute does not calculate temperature
-UNDOCUMENTED
+The specified compute must compute temperature.
E: Bias compute does not calculate a velocity bias
-UNDOCUMENTED
+The specified compute must compute a bias for temperature.
E: Cannot use both com and bias with compute temp/chunk
-UNDOCUMENTED
+Self-explanatory.
E: Chunk/atom compute does not exist for compute temp/chunk
-UNDOCUMENTED
-
-E: Compute temp/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute com/molecule requires molecular atom style
-
Self-explanatory.
-U: Molecule count changed in compute com/molecule
+E: Compute temp/chunk does not use chunk/atom compute
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
*/
diff --git a/src/compute_torque_chunk.h b/src/compute_torque_chunk.h
index b52bb00501843cb89d6fc09214a467fc673ef417..9e035570ee3e787ec9d658e2ffc9149f49290414 100644
--- a/src/compute_torque_chunk.h
+++ b/src/compute_torque_chunk.h
@@ -66,18 +66,10 @@ command-line option when running LAMMPS to see the offending line.
E: Chunk/atom compute does not exist for compute torque/chunk
-UNDOCUMENTED
-
-E: Compute torque/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute inertia/molecule requires molecular atom style
-
Self-explanatory.
-U: Molecule count changed in compute inertia/molecule
+E: Compute torque/chunk does not use chunk/atom compute
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
*/
diff --git a/src/compute_vcm_chunk.h b/src/compute_vcm_chunk.h
index d3cceafe73028dd15fac986c308c71ed502e0e77..7096dec462768482e62f98dea9d3d0179a503e13 100644
--- a/src/compute_vcm_chunk.h
+++ b/src/compute_vcm_chunk.h
@@ -67,18 +67,10 @@ command-line option when running LAMMPS to see the offending line.
E: Chunk/atom compute does not exist for compute vcm/chunk
-UNDOCUMENTED
-
-E: Compute vcm/chunk does not use chunk/atom compute
-
-UNDOCUMENTED
-
-U: Compute vcm/molecule requires molecular atom style
-
Self-explanatory.
-U: Molecule count changed in compute vcm/molecule
+E: Compute vcm/chunk does not use chunk/atom compute
-Number of molecules must remain constant over time.
+The style of the specified compute is not chunk/atom.
*/
diff --git a/src/create_atoms.h b/src/create_atoms.h
index 3a501549acaf59880ef9805d057b0e7b9d9d260a..721b31e8c547c20627736b415a089f09b32092e1 100644
--- a/src/create_atoms.h
+++ b/src/create_atoms.h
@@ -97,11 +97,11 @@ i.e. the first molecule in the template.
E: Cannot use create_atoms rotate unless single style
-UNDOCUMENTED
+Self-explanatory.
E: Invalid create_atoms rotation vector for 2d model
-UNDOCUMENTED
+The rotation vector can only have a z component.
E: Invalid atom type in create_atoms command
@@ -129,15 +129,15 @@ The atom_style id command can be used to force atom IDs to be stored.
E: Incomplete use of variables in create_atoms command
-UNDOCUMENTED
+The var and set options must be used together.
E: Variable name for create_atoms does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Variable for create_atoms is invalid style
-UNDOCUMENTED
+The variables must be equal-style variables.
E: Cannot create atoms with undefined lattice
diff --git a/src/create_bonds.h b/src/create_bonds.h
index 69842e33831721ac07f1184b0e723ce858d0a1cc..2936506b3fd0afac9b08557d8e40cf382addc325 100644
--- a/src/create_bonds.h
+++ b/src/create_bonds.h
@@ -44,15 +44,16 @@ class CreateBonds : protected Pointers {
E: Create_bonds command before simulation box is defined
-UNDOCUMENTED
+Self-explanatory.
E: Cannot use create_bonds unless atoms have IDs
-UNDOCUMENTED
+This command requires a mapping from global atom IDs to local atoms,
+but the atoms that have been defined have no IDs.
E: Cannot use create_bonds with non-molecular system
-UNDOCUMENTED
+Self-explanatory.
E: Illegal ... command
@@ -62,61 +63,38 @@ command-line option when running LAMMPS to see the offending line.
E: Cannot find create_bonds group ID
-UNDOCUMENTED
+Self-explanatory.
E: Invalid bond type in create_bonds command
-UNDOCUMENTED
+Self-explanatory.
E: Create_bonds requires a pair style be defined
-UNDOCUMENTED
+Self-explanatory.
E: Create_bonds max distance > neighbor cutoff
-UNDOCUMENTED
+Can only create bonds for atom pairs that will be in neighbor list.
W: Create_bonds max distance > minimum neighbor cutoff
-UNDOCUMENTED
+This means atom pairs for some atom types may not be in the neighbor
+list and thus no bond can be created between them.
E: Create_bonds command requires special_bonds 1-2 weights be 0.0
-UNDOCUMENTED
+This is so that atom pairs that are already bonded to not appear in
+the neighbor list.
E: Create_bonds command requires no kspace_style be defined
-UNDOCUMENTED
+This is so that atom pairs that are already bonded to not appear
+in the neighbor list.
E: New bond exceeded bonds per atom in create_bonds
-UNDOCUMENTED
-
-U: Delete_atoms command before simulation box is defined
-
-The delete_atoms command cannot be used before a read_data,
-read_restart, or create_box command.
-
-U: Cannot use delete_atoms unless atoms have IDs
-
-Your atoms do not have IDs, so the delete_atoms command cannot be
-used.
-
-U: Could not find delete_atoms group ID
-
-Group ID used in the delete_atoms command does not exist.
-
-U: Could not find delete_atoms region ID
-
-Region ID used in the delete_atoms command does not exist.
-
-U: Delete_atoms requires a pair style be defined
-
-This is because atom deletion within a cutoff uses a pairwise
-neighbor list.
-
-U: Delete_atoms cutoff > neighbor cutoff
-
-Cannot delete atoms further away than a processor knows about.
+See the read_data command for info on setting the "extra bond per
+atom" header value to allow for additional bonds to be formed.
*/
diff --git a/src/delete_atoms.h b/src/delete_atoms.h
index a0510801067c569d5a8017bf950e0f951e45d21b..06c208cfec9f86c2eeb31ec983b35232911bae67 100644
--- a/src/delete_atoms.h
+++ b/src/delete_atoms.h
@@ -95,26 +95,24 @@ neighbor list.
E: Delete_atoms cutoff > max neighbor cutoff
-UNDOCUMENTED
+Can only delete atoms in atom pairs that will be in neighbor list.
W: Delete_atoms cutoff > minimum neighbor cutoff
-UNDOCUMENTED
+This means atom pairs for some atom types may not be in the neighbor
+list and thus an atom in that pair cannot be deleted.
E: Cannot delete_atoms bond yes for non-molecular systems
-UNDOCUMENTED
+Self-explanatory.
E: Cannot use delete_atoms bond yes with atom_style template
-UNDOCUMENTED
+This is because the bonds for that atom style are hardwired in the
+molecule template.
E: Cannot delete_atoms mol yes for non-molecular systems
-UNDOCUMENTED
-
-U: Delete_atoms cutoff > neighbor cutoff
-
-Cannot delete atoms further away than a processor knows about.
+Self-explanatory.
*/
diff --git a/src/domain.h b/src/domain.h
index f74ccf49a62ffcd5e0c4947c07d3a58486bd5f01..12eb9aaceffabb15e1e4469677fb8c7f2c078cef 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -232,7 +232,12 @@ for a dihedral) and adding a small amount of stretch.
W: Proc sub-domain size < neighbor skin, could lead to lost atoms
-UNDOCUMENTED
+The decomposition of the physical domain (likely due to load
+balancing) has led to a processor's sub-domain being smaller than the
+neighbor skin in one or more dimensions. Since reneighboring is
+triggered by atoms moving the skin distance, this may lead to lost
+atoms, if an atom moves all the way across a neighboring processor's
+sub-domain before reneighboring is triggered.
E: Illegal ... command
@@ -246,7 +251,7 @@ A region ID cannot be used twice.
E: Unknown region style
-UNDOCUMENTED
+The choice of region style is unknown.
E: Delete region ID does not exist
@@ -257,8 +262,4 @@ E: Both sides of boundary must be periodic
Cannot specify a boundary as periodic only on the lo or hi side. Must
be periodic on both sides.
-U: Invalid region style
-
-The choice of region style is unknown.
-
*/
diff --git a/src/dump_custom.h b/src/dump_custom.h
index 36d306afbd6134b5f4b9c6aa4109b5afd17e88c2..79e90c1d854e5da541ad82f4a97fface2035897e 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -218,7 +218,7 @@ Self-explanatory.
E: Could not find custom per-atom property ID
-UNDOCUMENTED
+Self-explanatory.
E: Region ID for dump custom does not exist
@@ -226,7 +226,8 @@ Self-explanatory.
E: Compute used in dump between runs is not current
-UNDOCUMENTED
+The compute was not invoked on the current timestep, therefore it
+cannot be used in a dump between runs.
E: Threshhold for an atom property that isn't allocated
@@ -277,11 +278,11 @@ dump output.
E: Custom per-atom property ID is not floating point
-UNDOCUMENTED
+Self-explanatory.
E: Custom per-atom property ID is not integer
-UNDOCUMENTED
+Self-explanatory.
E: Illegal ... command
@@ -351,19 +352,14 @@ Self-explanatory.
E: Could not find dump modify custom atom floating point property ID
-UNDOCUMENTED
+Self-explanatory.
E: Could not find dump modify custom atom integer property ID
-UNDOCUMENTED
+Self-explanatory.
E: Invalid dump_modify threshhold operator
Operator keyword used for threshold specification in not recognized.
-U: Dumping an atom quantity that isn't allocated
-
-Only per-atom quantities that are defined for the atom style being
-used are allowed.
-
*/
diff --git a/src/dump_local.h b/src/dump_local.h
index f4a080dc53445c9820b1cdfa3a370de3ff282513..6f8dc09f578a3321bd647956db6918177f537394 100644
--- a/src/dump_local.h
+++ b/src/dump_local.h
@@ -116,7 +116,8 @@ command-line option when running LAMMPS to see the offending line.
E: Compute used in dump between runs is not current
-UNDOCUMENTED
+The compute was not invoked on the current timestep, therefore it
+cannot be used in a dump between runs.
E: Dump local count is not consistent across input fields
diff --git a/src/fix_adapt.h b/src/fix_adapt.h
index 24fb1c144500b01a7005516c8fda45b30a9d5cdb..bb465daad7714416ba1d8d1afae476e97cba1629 100644
--- a/src/fix_adapt.h
+++ b/src/fix_adapt.h
@@ -81,7 +81,7 @@ command-line option when running LAMMPS to see the offending line.
E: Cannot use dynamic group with fix adapt atom
-UNDOCUMENTED
+This is not yet supported.
E: Variable name for fix adapt does not exist
@@ -117,6 +117,7 @@ The atom style being used does not specify an atom charge.
E: Could not find fix adapt storage fix ID
-UNDOCUMENTED
+This should not happen unless you explicitly deleted
+a secondary fix that fix adapt created internally.
*/
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
index 0db550cb5f7be2d149d4833317aa7a2ff731d9c7..2b0902b98c769c1ff9ae3d4fa31ab94d4b41d14a 100644
--- a/src/fix_ave_chunk.h
+++ b/src/fix_ave_chunk.h
@@ -88,166 +88,84 @@ command-line option when running LAMMPS to see the offending line.
E: Cannot open fix ave/chunk file %s
-UNDOCUMENTED
+The specified file cannot be opened. Check that the path and name are
+correct.
E: Could not find compute ID for temperature bias
-UNDOCUMENTED
+Self-explanatory.
E: Bias compute does not calculate temperature
-UNDOCUMENTED
+The specified compute must compute temperature.
E: Bias compute does not calculate a velocity bias
-UNDOCUMENTED
+The specified compute must compute a bias for temperature.
E: Compute ID for fix ave/chunk does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/chunk compute does not calculate per-atom values
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/chunk compute does not calculate a per-atom vector
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/chunk compute does not calculate a per-atom array
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/chunk compute vector is accessed out-of-range
-UNDOCUMENTED
+Self-explanatory.
E: Fix ID for fix ave/chunk does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/chunk fix does not calculate per-atom values
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/chunk fix does not calculate a per-atom vector
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/chunk fix does not calculate a per-atom array
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/chunk fix vector is accessed out-of-range
-UNDOCUMENTED
+Self-explanatory.
E: Variable name for fix ave/chunk does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/chunk variable is not atom-style variable
-UNDOCUMENTED
+Self-explanatory.
E: Chunk/atom compute does not exist for fix ave/chunk
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/chunk does not use chunk/atom compute
-UNDOCUMENTED
+The specified conpute is not for a compute chunk/atom command.
E: Fix for fix ave/chunk not computed at compatible time
-UNDOCUMENTED
+Fixes generate their values on specific timesteps. Fix ave/chunk is
+requesting a value on a non-allowed timestep.
E: Fix ave/chunk missed timestep
UNDOCUMENTED
-U: Cannot use fix ave/spatial z for 2 dimensional model
-
-Self-explanatory.
-
-U: Same dimension twice in fix ave/spatial
-
-Self-explanatory.
-
-U: Region ID for fix ave/spatial does not exist
-
-Self-explanatory.
-
-U: Cannot open fix ave/spatial file %s
-
-The specified file cannot be opened. Check that the path and name are
-correct.
-
-U: Compute ID for fix ave/spatial does not exist
-
-Self-explanatory.
-
-U: Fix ave/spatial compute does not calculate per-atom values
-
-A compute used by fix ave/spatial must generate per-atom values.
-
-U: Fix ave/spatial compute does not calculate a per-atom vector
-
-A compute used by fix ave/spatial must generate per-atom values.
-
-U: Fix ave/spatial compute does not calculate a per-atom array
-
-Self-explanatory.
-
-U: Fix ave/spatial compute vector is accessed out-of-range
-
-The index for the vector is out of bounds.
-
-U: Fix ID for fix ave/spatial does not exist
-
-Self-explanatory.
-
-U: Fix ave/spatial fix does not calculate per-atom values
-
-A fix used by fix ave/spatial must generate per-atom values.
-
-U: Fix ave/spatial fix does not calculate a per-atom vector
-
-A fix used by fix ave/spatial must generate per-atom values.
-
-U: Fix ave/spatial fix does not calculate a per-atom array
-
-Self-explanatory.
-
-U: Fix ave/spatial fix vector is accessed out-of-range
-
-The index for the vector is out of bounds.
-
-U: Variable name for fix ave/spatial does not exist
-
-Self-explanatory.
-
-U: Fix ave/spatial variable is not atom-style variable
-
-A variable used by fix ave/spatial must generate per-atom values.
-
-U: Fix ave/spatial for triclinic boxes requires units reduced
-
-Self-explanatory.
-
-U: Fix ave/spatial settings invalid with changing box size
-
-If the box size changes, only the units reduced option can be
-used.
-
-U: Fix for fix ave/spatial not computed at compatible time
-
-Fixes generate their values on specific timesteps. Fix ave/spatial is
-requesting a value on a non-allowed timestep.
-
-U: Fix ave/spatial missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
-
*/
diff --git a/src/fix_ave_spatial.h b/src/fix_ave_spatial.h
index 2e39d0fcaaf190204569db9a4e173f9fe631d39c..e3e07dfde78be0efd0dab0c953618f75046e58b9 100644
--- a/src/fix_ave_spatial.h
+++ b/src/fix_ave_spatial.h
@@ -90,7 +90,7 @@ class FixAveSpatial : public Fix {
W: The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015
-UNDOCUMENTED
+Self-explanatory.
E: Illegal ... command
@@ -108,7 +108,7 @@ Self-explanatory.
E: No input values for fix ave/spatial
-UNDOCUMENTED
+Self-explanatory.
E: Region ID for fix ave/spatial does not exist
@@ -183,7 +183,7 @@ requesting a value on a non-allowed timestep.
E: Invalid bin bounds in fix ave/spatial
-UNDOCUMENTED
+The lo/hi values are inconsistent.
E: Fix ave/spatial missed timestep
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index f98ea3b96ac5b3a99ed8a971f326f4591c27f45a..dedb57f061bdb6ba47fff4a434ee75a3e81d4a7c 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -129,7 +129,7 @@ Self-explanatory.
E: Fix ave/time fix vector cannot be variable length
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/time fix vector is accessed out-of-range
@@ -146,7 +146,7 @@ Self-explanatory.
E: Fix ave/time fix array cannot be variable length
-UNDOCUMENTED
+Self-explanatory.
E: Fix ave/time fix array is accessed out-of-range
diff --git a/src/fix_balance.h b/src/fix_balance.h
index 967ea6efac3d4d65feb699ead4dea2aafc82eb3d..a66182576712ce1cb433ee9925da31288ba5f20a 100644
--- a/src/fix_balance.h
+++ b/src/fix_balance.h
@@ -74,22 +74,14 @@ command-line option when running LAMMPS to see the offending line.
E: Fix balance shift string is invalid
-UNDOCUMENTED
+The string can only contain the characters "x", "y", or "z".
E: Fix balance rcb cannot be used with comm_style brick
-UNDOCUMENTED
+Comm_style tiled must be used instead.
E: Cannot open fix balance output file
Self-explanatory.
-U: Fix balance string is invalid
-
-The string can only contain the characters "x", "y", or "z".
-
-U: Fix balance string is invalid for 2d simulation
-
-The string cannot contain the letter "z".
-
*/
diff --git a/src/fix_group.h b/src/fix_group.h
index fd0944844fcf60b61dd4c24edd15874a7baa0017..1999855752a076b1946e648defd5a8acbafc9660 100644
--- a/src/fix_group.h
+++ b/src/fix_group.h
@@ -52,26 +52,32 @@ class FixGroup : public Fix {
E: Illegal ... command
-UNDOCUMENTED
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
E: Region ID for group dynamic does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Variable name for group dynamic does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Group dynamic parent group cannot be dynamic
-UNDOCUMENTED
+Self-explanatory.
E: Variable for group dynamic is invalid style
-UNDOCUMENTED
+The variable must be an atom-style variable.
W: One or more dynamic groups may not be updated at correct point in timestep
-UNDOCUMENTED
+If there are other fixes that act immediately after the intitial stage
+of time integration within a timestep (i.e. after atoms move), then
+the command that sets up the dynamic group should appear after those
+fixes. This will insure that dynamic group assignements are made
+after all atoms have moved.
*/
diff --git a/src/fix_store_state.cpp b/src/fix_store_state.cpp
index d2ecdbcc5f7ad038bc4fc8237981dada261c447e..4a567cbcab430888d44ccda720d0e7a7614e7004 100644
--- a/src/fix_store_state.cpp
+++ b/src/fix_store_state.cpp
@@ -274,14 +274,14 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) :
icustom = atom->find_custom(ids[i],iflag);
if ((icustom < 0) || (iflag != 0))
error->all(FLERR,
- "Custom integer vector does not exist");
+ "Custom integer vector for fix store/state does not exist");
} else if (which[i] == DNAME) {
int icustom,iflag;
icustom = atom->find_custom(ids[i],iflag);
if ((icustom < 0) || (iflag != 1))
error->all(FLERR,
- "Custom floating point vector does not exist");
+ "Custom floating point vector for fix store/state does not exist");
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
@@ -392,7 +392,7 @@ void FixStoreState::init()
icustom = atom->find_custom(ids[m],iflag);
if ((icustom < 0) || (iflag != 0))
error->all(FLERR,
- "Custom integer vector for fix store/state does not exist");
+ "Custom integer vector for fix store/state does not exist");
value2index[m] = icustom;
} else if (which[m] == DNAME) {
@@ -400,8 +400,7 @@ void FixStoreState::init()
icustom = atom->find_custom(ids[m],iflag);
if ((icustom < 0) || (iflag != 1))
error->all(FLERR,
- "Custom floating point vector for fix"
- " store/state does not exist");
+ "Custom floating point vector for fix store/state does not exist");
value2index[m] = icustom;
} else if (which[m] == FIX) {
diff --git a/src/fix_store_state.h b/src/fix_store_state.h
index 2f68fdd0360ef58c86b3c103e99e46a468574d4c..d7523d46bd768651064791376e302e0d490b701d 100644
--- a/src/fix_store_state.h
+++ b/src/fix_store_state.h
@@ -143,13 +143,15 @@ E: Fix store/state compute array is accessed out-of-range
Self-explanatory.
-E: Custom integer vector does not exist
+E: Custom integer vector for fix store/state does not exist
-UNDOCUMENTED
+The command is accessing a vector added by the fix property/atom
+command, that does not exist.
-E: Custom floating point vector does not exist
+E: Custom floating point vector for fix store/state does not exist
-UNDOCUMENTED
+The command is accessing a vector added by the fix property/atom
+command, that does not exist.
E: Fix ID for fix store/state does not exist
@@ -185,12 +187,4 @@ E: Fix store/state variable is not atom-style variable
Only atom-style variables calculate per-atom quantities.
-E: Custom integer vector for fix store/state does not exist
-
-UNDOCUMENTED
-
-E: Custom floating point vector for fix store/state does not exist
-
-UNDOCUMENTED
-
*/
diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp
index 636250ab0573292a917df983634b716162705cc1..a8c0d9b5082f194a213356338e4c48c81df0b9e4 100644
--- a/src/fix_temp_csvr.cpp
+++ b/src/fix_temp_csvr.cpp
@@ -69,8 +69,8 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
// error checks
- if (t_period <= 0.0) error->all(FLERR,"Fix temp/csvr period must be > 0.0");
- if (seed <= 0) error->all(FLERR,"Illegal fix temp/csvr random seed");
+ if (t_period <= 0.0) error->all(FLERR,"Illegal fix temp/csvr command");
+ if (seed <= 0) error->all(FLERR,"Illegal fix temp/csvr command");
// create a new compute temp style
// id = fix-ID + temp, compute group = fix group
@@ -125,8 +125,7 @@ int FixTempCSVR::setmask()
void FixTempCSVR::init()
{
-
- // we cannot handle shake correctly at the moment.
+ // we cannot handle shake correctly at the moment
int has_shake = 0;
for (int i = 0; i < modify->nfix; i++)
diff --git a/src/fix_temp_csvr.h b/src/fix_temp_csvr.h
index df83fb144200327a46dc440e5d7ad8566cf21608..8fcdddb404f4d5f9079610ea7a72cb2d0ae5603f 100644
--- a/src/fix_temp_csvr.h
+++ b/src/fix_temp_csvr.h
@@ -63,17 +63,9 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
-E: Fix temp/csvr period must be > 0.0
-
-Self-explanatory.
-
-E: Illegal fix temp/csvr random seed
-
-UNDOCUMENTED
-
E: Fix temp/csvr is not compatible with fix shake
-UNDOCUMENTED
+These two commands cannot currently be used toghether.
E: Variable name for fix temp/csvr does not exist
@@ -105,8 +97,4 @@ The fix_modify command is specifying a temperature computation that
computes a temperature on a different group of atoms than the fix
itself operates on. This is probably not what you want to do.
-U: Computed temperature for fix temp/csvr cannot be 0.0
-
-Self-explanatory.
-
*/
diff --git a/src/fix_vector.h b/src/fix_vector.h
index 1e042504a00773fe698c7984e1de5deba0ba5608..c22dc0ea778b894d36f88cdd85205898346a6171 100644
--- a/src/fix_vector.h
+++ b/src/fix_vector.h
@@ -57,58 +57,63 @@ class FixVector : public Fix {
E: Illegal ... command
-UNDOCUMENTED
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
E: Compute ID for fix vector does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Fix vector compute does not calculate a scalar
-UNDOCUMENTED
+Self-explanatory.
E: Fix vector compute does not calculate a vector
-UNDOCUMENTED
+Self-explanatory.
E: Fix vector compute vector is accessed out-of-range
-UNDOCUMENTED
+Self-explanatory.
E: Fix ID for fix vector does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Fix vector fix does not calculate a scalar
-UNDOCUMENTED
+Self-explanatory.
E: Fix vector fix does not calculate a vector
-UNDOCUMENTED
+Self-explanatory.
E: Fix vector fix vector is accessed out-of-range
-UNDOCUMENTED
+Self-explanatory.
E: Fix for fix vector not computed at compatible time
-UNDOCUMENTED
+Fixes generate their values on specific timesteps. Fix vector is
+requesting a value on a non-allowed timestep.
E: Variable name for fix vector does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Fix vector variable is not equal-style variable
-UNDOCUMENTED
+Self-explanatory.
E: Fix vector cannot set output array intensive/extensive from these inputs
-UNDOCUMENTED
+The inputs to the command have conflicting intensive/extensive attributes.
+You need to use more than one fix vector command.
E: Overflow of allocated fix vector storage
-UNDOCUMENTED
+This should not normally happen if the fix correctly calculated
+how long the vector will grow to. Contact the developers.
*/
diff --git a/src/force.h b/src/force.h
index 539374a86e55b6aeaa549e759b51570002d5a3d9..a3fca51020f9a8ec3dbc27d41c6e6fa9c81605c4 100644
--- a/src/force.h
+++ b/src/force.h
@@ -127,31 +127,31 @@ class Force : protected Pointers {
E: Unknown pair style
-UNDOCUMENTED
+The choice of pair style is unknown.
E: Unknown bond style
-UNDOCUMENTED
+The choice of bond style is unknown.
E: Unknown angle style
-UNDOCUMENTED
+The choice of angle style is unknown.
E: Unknown dihedral style
-UNDOCUMENTED
+The choice of dihedral style is unknown.
E: Unknown improper style
-UNDOCUMENTED
+The choice of improper style is unknown.
E: Cannot yet use KSpace solver with grid with comm style tiled
-UNDOCUMENTED
+This is current restriction in LAMMPS.
E: Unknown kspace style
-UNDOCUMENTED
+The choice of kspace style is unknown.
E: Illegal ... command
@@ -165,28 +165,4 @@ A command with an argument that specifies an integer or range of
integers is using a value that is less than 1 or greater than the
maximum allowed limit.
-U: Invalid pair style
-
-The choice of pair style is unknown.
-
-U: Invalid bond style
-
-The choice of bond style is unknown.
-
-U: Invalid angle style
-
-The choice of angle style is unknown.
-
-U: Invalid dihedral style
-
-The choice of dihedral style is unknown.
-
-U: Invalid improper style
-
-The choice of improper style is unknown.
-
-U: Invalid kspace style
-
-The choice of kspace style is unknown.
-
*/
diff --git a/src/group.h b/src/group.h
index 3d6f313e469d4318f4f597f28ba67b88b4215a94..6def01ce5599199424ccaf6b165de9deee3fdb8f 100644
--- a/src/group.h
+++ b/src/group.h
@@ -120,11 +120,11 @@ Self-explanatory.
E: Could not find group clear group ID
-UNDOCUMENTED
+Self-explanatory.
E: Cannot clear group all
-UNDOCUMENTED
+This operation is not allowed.
E: Too many groups
@@ -149,26 +149,26 @@ A group ID used in the group command does not exist.
E: Cannot subtract groups using a dynamic group
-UNDOCUMENTED
+This operation is not allowed.
E: Cannot union groups using a dynamic group
-UNDOCUMENTED
+This operation is not allowed.
E: Cannot intersect groups using a dynamic group
-UNDOCUMENTED
+This operation is not allowed.
E: Group dynamic cannot reference itself
-UNDOCUMENTED
+Self-explanatory.
E: Group dynamic parent group does not exist
-UNDOCUMENTED
+Self-explanatory.
E: Group all cannot be made dynamic
-UNDOCUMENTED
+This operation is not allowed.
*/
diff --git a/src/input.h b/src/input.h
index 0cea48385777d8fb5f511f923e88175752f24ad9..5863e0cefec8c2582e1299664c136f3835b2902b 100644
--- a/src/input.h
+++ b/src/input.h
@@ -314,23 +314,29 @@ create_box command.
E: Package cuda command without USER-CUDA package enabled
-UNDOCUMENTED
+The USER-CUDA package must be installed via "make yes-user-cuda"
+before LAMMPS is built, and the "-c on" must be used to enable the
+package.
E: Package gpu command without GPU package installed
-UNDOCUMENTED
+The GPU package must be installed via "make yes-gpu" before LAMMPS is
+built.
E: Package kokkos command without KOKKOS package enabled
-UNDOCUMENTED
+The KOKKOS package must be installed via "make yes-kokkos" before
+LAMMPS is built, and the "-k on" must be used to enable the package.
E: Package omp command without USER-OMP package installed
-UNDOCUMENTED
+The USER-OMP package must be installed via "make yes-user-omp" before
+LAMMPS is built.
E: Package intel command without USER-INTEL package installed
-UNDOCUMENTED
+The USER-INTEL package must be installed via "make yes-user-intel"
+before LAMMPS is built.
E: Pair_coeff command before simulation box is defined
@@ -364,9 +370,4 @@ E: Units command after simulation box is defined
The units command cannot be used after a read_data, read_restart, or
create_box command.
-U: Package cuda command without USER-CUDA installed
-
-The USER-CUDA package must be installed via "make yes-user-cuda"
-before LAMMPS is built.
-
*/
diff --git a/src/kspace.h b/src/kspace.h
index dc82b9b7325c9c903e2fe1f5ccff4e1d16289a89..316cbb68dd6978116772bbb29abde07f669b60dd 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -213,12 +213,12 @@ No pair style is defined.
E: KSpace style is incompatible with Pair style
-Setting a kspace style requires that a pair style with a long-range
-Coulombic or dispersion component be used.
+Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.
W: Using kspace solver on system with no charge
-UNDOCUMENTED
+Self-explanatory.
E: System is not charge neutral, net charge = %g
diff --git a/src/lammps.h b/src/lammps.h
index e6f69fcda06a0b166d9d7210969d3ef88069ff50..ec6da2af52b0e5bea5578ac2b57c3baec0963e14 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -82,7 +82,8 @@ Self-explanatory. See doc page discussion of command-line switches.
E: Processor partitions do not match number of allocated processors
-UNDOCUMENTED
+The total number of processors in all partitions must match the number
+of processors LAMMPS is running on.
E: Must use -in switch with multiple partitions
@@ -161,7 +162,7 @@ the developers if this occurs.
E: Cannot use -cuda on and -kokkos on together
-UNDOCUMENTED
+This is not allowed since both packages can use GPUs.
E: Cannot use -cuda on without USER-CUDA installed
@@ -170,35 +171,31 @@ before LAMMPS is built.
E: Cannot use -kokkos on without KOKKOS installed
-UNDOCUMENTED
+Self-explanatory.
E: Using suffix cuda without USER-CUDA package enabled
-UNDOCUMENTED
+Self-explanatory.
E: Using suffix gpu without GPU package installed
-UNDOCUMENTED
+Self-explanatory.
E: Using suffix intel without USER-INTEL package installed
-UNDOCUMENTED
+Self-explanatory.
E: Using suffix kk without KOKKOS package enabled
-UNDOCUMENTED
+Self-explanatory.
E: Using suffix omp without USER-OMP package installed
-UNDOCUMENTED
+Self-explanatory.
E: Too many -pk arguments in command line
-UNDOCUMENTED
-
-U: Processor partitions are inconsistent
-
-The total number of processors in all partitions must match the number
-of processors LAMMPS is running on.
+The string formed by concatenating the arguments is too long. Use a
+package command in the input script instead.
*/
diff --git a/src/modify.h b/src/modify.h
index bf373406c7915c5bf8fa83b58b38e8d963a2670f..4ba61d79eaaa345586e13b81f54cb12260ed55fd 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -158,11 +158,11 @@ class Modify : protected Pointers {
E: Fix %s does not allow use of dynamic group
-UNDOCUMENTED
+Dynamic groups have not yet been enabled for this fix.
E: Compute %s does not allow use of dynamic group
-UNDOCUMENTED
+Dynamic groups have not yet been enabled for this compute.
W: One or more atoms are time integrated more than once
@@ -200,7 +200,7 @@ group.
E: Unknown fix style
-UNDOCUMENTED
+The choice of fix style is unknown.
E: Could not find fix_modify ID
@@ -216,7 +216,7 @@ A compute ID cannot be used twice.
E: Unknown compute style
-UNDOCUMENTED
+The choice of compute style is unknown.
E: Could not find compute_modify ID
@@ -226,12 +226,4 @@ E: Could not find compute ID to delete
Self-explanatory.
-U: Invalid fix style
-
-The choice of fix style is unknown.
-
-U: Invalid compute style
-
-Self-explanatory.
-
*/
diff --git a/src/molecule.h b/src/molecule.h
index 8efd4a3d0276605f28af4b708559cbd472f2ab3a..b8325d6d81303a8a39d87807ec10929ab0569d6f 100644
--- a/src/molecule.h
+++ b/src/molecule.h
@@ -206,7 +206,7 @@ Self-explanatory.
E: Molecule file has bonds but no special flags
-UNDOCUMENTED
+Self-explanatory.
E: Molecule file shake info is incomplete
diff --git a/src/neighbor.h b/src/neighbor.h
index 0ebd13efc88726b2461b74f2f1b34a4a31e26335..34dfa04bec2b715f64f50305355b378736755603 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -387,6 +387,10 @@ The number of nlocal + nghost atoms on a processor
is limited by the size of a 32-bit integer with 2 bits
removed for masking 1-2, 1-3, 1-4 neighbors.
+E: Trying to build an occasional neighbor list before initialization is completed
+
+This is not allowed. Source code caller needs to be modified.
+
E: Domain too large for neighbor bins
The domain has become extremely large so that neighbor bins cannot be
diff --git a/src/output.h b/src/output.h
index 412387ed6a29cd5d466aeaad4994676a362a94b9..6bbd92a259af6d1062be05cab68629b68cf2bdc5 100644
--- a/src/output.h
+++ b/src/output.h
@@ -121,7 +121,7 @@ The variable must return a timestep greater than the current timestep.
E: Thermo_modify every variable returned a bad timestep
-UNDOCUMENTED
+The returned timestep is less than or equal to the current timestep.
E: Illegal ... command
@@ -143,7 +143,7 @@ Dump frequency must be 1 or greater.
E: Unknown dump style
-UNDOCUMENTED
+The choice of dump style is unknown.
E: Cound not find dump_modify ID
@@ -174,8 +174,4 @@ E: Both restart files must use MPI-IO or neither
Self-explanatory.
-U: Invalid dump style
-
-The choice of dump style is unknown.
-
*/
diff --git a/src/pair.h b/src/pair.h
index e9f75f4135d14ce4aa9080422c3e9c17b594db44..1e55da14f473d755434984534f839b77917a978c 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -275,7 +275,7 @@ pair_coeff command before running a simulation.
E: Fix adapt interface to this pair style not supported
-UNDOCUMENTED
+New coding for the pair style would need to be done.
E: Pair style requres a KSpace style
diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp
index f501be61cf3c2f474e73555c1253b91a7dbf6095..31aa7adabd25442a5afdff793713b762f7573917 100644
--- a/src/pair_coul_streitz.cpp
+++ b/src/pair_coul_streitz.cpp
@@ -204,7 +204,7 @@ void PairCoulStreitz::coeff(int narg, char **arg)
void PairCoulStreitz::init_style()
{
if (!atom->q_flag)
- error->all(FLERR,"Pair style coul/sm requires atom attribute q");
+ error->all(FLERR,"Pair style coul/streitz requires atom attribute q");
//neighbor->request(this);
int irequest = neighbor->request(this,instance_me);
@@ -217,7 +217,7 @@ void PairCoulStreitz::init_style()
if (ewaldflag) {
if (force->kspace == NULL)
- error->all(FLERR,"Pair style requires KSpace style ewald");
+ error->all(FLERR,"Pair style requires a KSpace style");
g_ewald = force->kspace->g_ewald;
}
@@ -259,7 +259,7 @@ void PairCoulStreitz::read_file(char *file)
fp = fopen(file,"r");
if (fp == NULL) {
char str[128];
- sprintf(str,"Cannot open coul/Streitz potential file %s",file);
+ sprintf(str,"Cannot open coul/streitz potential file %s",file);
error->one(FLERR,str);
}
}
@@ -310,7 +310,7 @@ void PairCoulStreitz::read_file(char *file)
}
if (nwords != params_per_line)
- error->all(FLERR,"Incorrect format in coul/Streitz potential file");
+ error->all(FLERR,"Incorrect format in coul/streitz potential file");
// words = ptrs to all words in line
@@ -343,7 +343,7 @@ void PairCoulStreitz::read_file(char *file)
if (params[nparams].eta < 0.0 || params[nparams].zeta < 0.0 ||
params[nparams].zcore < 0.0 || params[nparams].gamma != 0.0 )
- error->all(FLERR,"Illegal coul/Streitz parameter");
+ error->all(FLERR,"Illegal coul/streitz parameter");
nparams++;
}
diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h
index cfef076f4b3038d0f7963bc3c27ca4303fdbb748..87ced6ed7884d8f3b16bd15ba23e03e4ed2bd0f6 100644
--- a/src/pair_coul_streitz.h
+++ b/src/pair_coul_streitz.h
@@ -91,42 +91,47 @@ class PairCoulStreitz : public Pair {
E: Illegal ... command
-UNDOCUMENTED
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
-UNDOCUMENTED
+Self-explanatory. Check the input script or data file.
-E: Pair style coul/sm requires atom attribute q
+E: Pair style coul/streitz requires atom attribute q
-UNDOCUMENTED
+Self-explanatory.
-E: Pair style requires KSpace style ewald
+E: Pair style requires a KSpace style
-UNDOCUMENTED
+No kspace style is defined.
E: All pair coeffs are not set
-UNDOCUMENTED
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
-E: Cannot open coul/Streitz potential file %s
+E: Cannot open coul/streitz potential file %s
-UNDOCUMENTED
+The specified coul/streitz potential file cannot be opened. Check
+that the path and name are correct.
-E: Incorrect format in coul/Streitz potential file
+E: Incorrect format in coul/streitz potential file
-UNDOCUMENTED
+Incorrect number of words per line in the potential file.
-E: Illegal coul/Streitz parameter
+E: Illegal coul/streitz parameter
-UNDOCUMENTED
+One or more of the coefficients defined in the potential file is
+invalid.
E: Potential file has duplicate entry
-UNDOCUMENTED
+The potential file has more than one entry for the same element.
E: Potential file is missing an entry
-UNDOCUMENTED
+The potential file does not have a needed entry.
*/
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 291d3498ab72329468ac4e54ecfe34875c58217a..9fd29673eee1520f633b525df8380cbf3fc8921b 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -116,7 +116,7 @@ that doesn't support it.
E: Unknown pair_modify hybrid sub-style
-UNDOCUMENTED
+The choice of sub-style is unknown.
E: Coulomb cutoffs of pair hybrid sub-styles do not match
diff --git a/src/read_data.h b/src/read_data.h
index 313adf4728dc3c13abdf5904f71b762cc1e96add..938e9da4baac8489150fc9f4a6e5a119e7f73417 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -111,11 +111,11 @@ read_restart, or create_box command.
E: Cannot read_data add and merge
-UNDOCUMENTED
+These options are not yet supported.
E: Cannot use non-zero z offset in read_data for 2d simulation
-UNDOCUMENTED
+The offset option is not yet supported.
E: Cannot run 2d simulation with nonperiodic Z dimension
@@ -124,7 +124,7 @@ run a 2d simulation.
W: Atom style in data file differs from currently defined atom style
-UNDOCUMENTED
+Self-explanatory.
E: Must read Atoms before Velocities
@@ -204,7 +204,7 @@ Pair Coeffs.
W: Pair style in data file differs from currently defined pair style
-UNDOCUMENTED
+Self-explanatory.
E: Must define pair_style before PairIJ Coeffs
@@ -222,7 +222,7 @@ defines Bond Coeffs.
W: Bond style in data file differs from currently defined bond style
-UNDOCUMENTED
+Self-explanatory.
E: Invalid data file section: Angle Coeffs
@@ -235,7 +235,7 @@ defines Angle Coeffs.
W: Angle style in data file differs from currently defined angle style
-UNDOCUMENTED
+Self-explanatory.
E: Invalid data file section: Dihedral Coeffs
@@ -248,7 +248,7 @@ defines Dihedral Coeffs.
W: Dihedral style in data file differs from currently defined dihedral style
-UNDOCUMENTED
+Self-explanatory.
E: Invalid data file section: Improper Coeffs
@@ -261,7 +261,7 @@ defines Improper Coeffs.
W: Improper style in data file differs from currently defined improper style
-UNDOCUMENTED
+Self-explanatory.
E: Invalid data file section: BondBond Coeffs
@@ -356,7 +356,11 @@ details.
E: Read_data shrink wrap did not assign all atoms correctly
-UNDOCUMENTED
+This is typically because the box-size specified in the data file is
+large compared to the actual extent of atoms in a shrink-wrapped
+dimension. When LAMMPS shrink-wraps the box atoms will be lost if the
+processor they are re-assigned to is too far away. Choose a box
+size closer to the actual extent of the atoms.
E: Unexpected end of data file
@@ -456,23 +460,23 @@ Set it larger and re-compile the code.
E: Unexpected end of PairCoeffs section
-UNDOCUMENTED
+Read a blank line.
E: Unexpected end of BondCoeffs section
-UNDOCUMENTED
+Read a blank line.
E: Unexpected end of AngleCoeffs section
-UNDOCUMENTED
+Read a blank line.
E: Unexpected end of DihedralCoeffs section
-UNDOCUMENTED
+Read a blank line.
E: Unexpected end of ImproperCoeffs section
-UNDOCUMENTED
+Read a blank line.
E: Cannot open gzipped file
diff --git a/src/read_dump.h b/src/read_dump.h
index 98789571229c6706f449dc71a0325b25d5e07e69..8301c8a5d078e7dd2a4809ce56abc7720e372048 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -115,7 +115,7 @@ Self-explanatory.
E: Unknown dump reader style
-UNDOCUMENTED
+The choice of dump reader style via the format keyword is unknown.
E: No box information in dump. You have to use 'box no'
@@ -157,8 +157,4 @@ E: If read_dump purges it cannot replace or trim
These operations are not compatible. See the read_dump doc
page for details.
-U: Invalid dump reader style
-
-Self-explanatory.
-
*/
diff --git a/src/read_restart.h b/src/read_restart.h
index f54f4bdde60eb79e5db997ff064c606fce9a9a69..1d84cf238e15e49c72222ddec1d86d3f4a942d4f 100644
--- a/src/read_restart.h
+++ b/src/read_restart.h
@@ -101,7 +101,11 @@ The format of this section of the file is not correct.
E: Did not assign all restart atoms correctly
-UNDOCUMENTED
+Atoms read in from the restart file were not assigned correctly to
+processors. This is likely due to some atom coordinates being outside
+a non-periodic simulation box. Normally this should not happen. You
+may wish to use the "remap" option on the read_restart command to see
+if this helps.
E: Cannot open dir to search for restart file
@@ -214,10 +218,4 @@ E: Restart file byte ordering is not recognized
The file does not appear to be a LAMMPS restart file since it doesn't
contain a recognized byte-orderomg flag at the beginning.
-U: Did not assign all atoms correctly
-
-Atoms read in from a data file were not assigned correctly to
-processors. This is likely due to some atom coordinates being
-outside a non-periodic simulation box.
-
*/
diff --git a/src/rerun.h b/src/rerun.h
index 348405235760d41eb3ac9ab820676cae38479357..ea1d0221c3a657459b1dc06e6342de1872141b06 100644
--- a/src/rerun.h
+++ b/src/rerun.h
@@ -54,6 +54,6 @@ Self-explanatory.
E: Read rerun dump file timestep > specified stop
-UNDOCUMENTED
+Self-explanatory.
*/
diff --git a/src/thermo.h b/src/thermo.h
index cb0a8950e1675b956a2c2af5e42f25f50093c715..40d316f3e9b1c71c0453bdcaa12cab6b290d7bfa 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -354,7 +354,7 @@ Self-explanatory.
E: Unknown keyword in thermo_style custom command
-UNDOCUMENTED
+One or more specified keywords are not recognized.
E: This variable thermo keyword cannot be used between runs
@@ -393,8 +393,4 @@ You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
-U: Invalid keyword in thermo_style custom command
-
-One or more specified keywords are not recognized.
-
*/
diff --git a/src/variable.h b/src/variable.h
index 2ab3fa969354fa16aa26ae17f08f1e3c2dbdb9ef..d9ed314fd2cb4a0caf45a93e00fd3d24bf61aace 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -168,7 +168,8 @@ Check the file assigned to the variable.
E: LAMMPS is not built with Python embedded
-UNDOCUMENTED
+This is done by including the PYTHON package before LAMMPS is built.
+This is required to use python-style variables.
E: Variable name must be alphanumeric or underscore characters
@@ -199,11 +200,13 @@ longer chains of dependence are also not allowed.
E: Python variable does not match Python function
-UNDOCUMENTED
+This matching is defined by the python-style variable and the python
+command.
E: Python variable has no function
-UNDOCUMENTED
+No python command was used to define the function associated with the
+python-style variable.
E: Invalid syntax in variable formula
@@ -333,7 +336,7 @@ Self-explanatory.
E: Variable name between brackets must be alphanumeric or underscore characters
-UNDOCUMENTED
+Self-explanatory.
E: Non digit character between brackets in variable
@@ -417,7 +420,7 @@ map command will force an atom map to be created.
E: Variable atom ID is too large
-UNDOCUMENTED
+Specified ID is larger than the maximum allowed atom ID.
E: Variable uses atom property that isn't allocated
@@ -434,7 +437,7 @@ in an equal-style variable.
E: Too many args in variable function
-UNDOCUMENTED
+More args are used than any variable function allows.
E: Invalid Boolean syntax in if command
@@ -453,12 +456,4 @@ E: Invalid atom ID in variable file
Self-explanatory.
-U: Expected floating point parameter in variable definition
-
-The quantity being read is a non-numeric value.
-
-U: Expected integer parameter in variable definition
-
-The quantity being read is a floating point or non-numeric value.
-
*/
diff --git a/src/velocity.h b/src/velocity.h
index 21530115cff793bc0fe999c8c12924f14e6b5817..f59336dcecdc49958a3c21f187b2b0e826642802 100644
--- a/src/velocity.h
+++ b/src/velocity.h
@@ -142,10 +142,10 @@ Self-explanatory.
E: Cannot use velocity bias command without temp keyword
-UNDOCUMENTED
+Self-explanatory.
E: Velocity temperature ID does calculate a velocity bias
-UNDOCUMENTED
+The specified compute must compute a bias for temperature.
*/
diff --git a/src/version.h b/src/version.h
index 9f61924cdc9d7766c09170646d5cc0eb1628df50..d3e40c8597c0029c9b27c7ff47bcf06838b634fc 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "18 Mar 2015"
+#define LAMMPS_VERSION "14 Mar 2015"
diff --git a/src/write_dump.h b/src/write_dump.h
index 12742be1fcf5f6069b1e7dbd23f307b764d2dc18..3441205a9d4b107b97e25e346b1ca932ab18a7c2 100644
--- a/src/write_dump.h
+++ b/src/write_dump.h
@@ -45,10 +45,6 @@ command-line option when running LAMMPS to see the offending line.
E: Unknown dump style
-UNDOCUMENTED
-
-U: Invalid dump style
-
The choice of dump style is unknown.
*/