From 79410e394fa7cd085144a7891a9750dfab6afb17 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 15 Feb 2013 17:32:15 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9509
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/ASPHERE/pair_gayberne.h | 8 +-
src/ASPHERE/pair_line_lj.h | 8 +-
src/ASPHERE/pair_resquared.h | 8 +-
src/ASPHERE/pair_tri_lj.h | 8 +-
src/BODY/body_nparticle.cpp | 18 ++-
src/BODY/body_nparticle.h | 10 +-
src/BODY/compute_body_local.h | 22 +++
src/BODY/fix_nve_body.h | 12 ++
src/BODY/pair_body.h | 20 +++
src/CLASS2/pair_lj_class2_coul_long.h | 6 +-
src/FLD/pair_brownian.h | 4 +
src/FLD/pair_brownian_poly.h | 4 +
src/FLD/pair_lubricate.h | 4 +
src/FLD/pair_lubricateU.h | 4 +
src/FLD/pair_lubricateU_poly.h | 4 +
src/FLD/pair_lubricate_poly.h | 4 +
src/GPU/pair_born_coul_long_gpu.h | 8 +-
src/GPU/pair_born_coul_wolf_gpu.h | 2 +-
src/GPU/pair_colloid_gpu.h | 8 +
src/GPU/pair_dipole_cut_gpu.h | 8 +-
src/GPU/pair_gauss_gpu.h | 6 +-
src/GPU/pair_yukawa_colloid_gpu.h | 4 +
src/GPU/pppm_gpu.h | 8 +-
src/KIM/pair_kim.h | 22 ++-
src/KSPACE/ewald_disp.cpp | 12 +-
src/KSPACE/ewald_disp.h | 59 +++++++
src/KSPACE/msm.h | 30 ++--
src/KSPACE/msm_cg.h | 60 ++++----
src/KSPACE/pair_born_coul_long.h | 6 +-
src/KSPACE/pair_buck_coul_long.h | 6 +-
src/KSPACE/pair_buck_long_coul_long.cpp | 28 ++--
src/KSPACE/pair_buck_long_coul_long.h | 52 +++++++
src/KSPACE/pair_coul_long.h | 8 +-
src/KSPACE/pair_lj_charmm_coul_long.h | 6 +-
src/KSPACE/pair_lj_cut_coul_long.h | 10 +-
src/KSPACE/pair_lj_cut_tip4p_long.h | 10 +-
src/KSPACE/pair_lj_long_coul_long.cpp | 32 ++--
src/KSPACE/pair_lj_long_coul_long.h | 44 ++++++
src/KSPACE/pair_lj_long_tip4p_long.cpp | 13 +-
src/KSPACE/pair_lj_long_tip4p_long.h | 62 +++++---
src/KSPACE/pppm.h | 50 ++++--
src/KSPACE/pppm_disp.h | 194 ++++++++++++++++++------
src/KSPACE/pppm_disp_tip4p.h | 6 +-
src/KSPACE/pppm_old.h | 83 ++++++++++
src/MC/fix_gcmc.h | 74 +++++----
src/MOLECULE/angle_hybrid.h | 2 +-
src/MOLECULE/dihedral_hybrid.h | 6 +
src/MOLECULE/improper_hybrid.h | 4 +
src/RIGID/fix_rigid.h | 4 +
src/RIGID/fix_rigid_nh.h | 48 ++++--
src/RIGID/fix_rigid_nph.h | 16 ++
src/RIGID/fix_rigid_npt.h | 28 ++++
src/RIGID/fix_rigid_nvt.h | 24 +++
src/RIGID/fix_rigid_small.h | 128 ++++++++++++----
src/SHOCK/fix_append_atoms.h | 12 +-
src/SRD/fix_srd.h | 4 +
src/VORONOI/compute_voronoi_atom.h | 8 +
src/atom.h | 5 +
src/atom_vec.h | 4 +
src/atom_vec_body.h | 28 ++--
src/atom_vec_hybrid.h | 10 +-
src/bond_hybrid.h | 2 +-
src/comm.h | 5 +
src/compute_contact_atom.h | 4 +
src/compute_erotate_sphere_atom.h | 6 +-
src/compute_inertia_molecule.h | 4 +-
src/displace_atoms.h | 8 +
src/domain.h | 36 ++++-
src/dump_custom.h | 5 +
src/fix_adapt.h | 6 +-
src/fix_balance.h | 2 +-
src/fix_box_relax.h | 12 +-
src/fix_heat.h | 12 ++
src/fix_langevin.h | 4 +-
src/fix_move.h | 8 +-
src/fix_wall.h | 8 +-
src/group.h | 8 +
src/input.h | 20 ++-
src/kspace.h | 18 ++-
src/lammps.h | 8 +-
src/library.h | 8 +
src/neigh_bond.h | 12 ++
src/neighbor.h | 4 +
src/pair.h | 4 +
src/pair_coul_dsf.h | 8 +
src/pair_lj_cut_coul_dsf.h | 16 ++
src/read_data.h | 16 ++
src/read_dump.h | 4 +
src/region_cylinder.h | 12 ++
src/region_sphere.h | 12 ++
src/rerun.h | 10 +-
src/variable.h | 24 +++
92 files changed, 1325 insertions(+), 367 deletions(-)
diff --git a/src/ASPHERE/pair_gayberne.h b/src/ASPHERE/pair_gayberne.h
index 450f8f3a95..5887b9a493 100755
--- a/src/ASPHERE/pair_gayberne.h
+++ b/src/ASPHERE/pair_gayberne.h
@@ -76,10 +76,6 @@ class PairGayBerne : public Pair {
/* ERROR/WARNING messages:
-E: Pair gayberne requires atom style ellipsoid
-
-Self-explanatory.
-
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@@ -90,6 +86,10 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
+E: Pair gayberne requires atom style ellipsoid
+
+Self-explanatory.
+
E: Pair gayberne requires atoms with same type have same shape
Self-explanatory.
diff --git a/src/ASPHERE/pair_line_lj.h b/src/ASPHERE/pair_line_lj.h
index 8d286447dc..2db12eca8e 100644
--- a/src/ASPHERE/pair_line_lj.h
+++ b/src/ASPHERE/pair_line_lj.h
@@ -63,10 +63,6 @@ class PairLineLJ : public Pair {
/* ERROR/WARNING messages:
-E: Pair line/lj requires atom style line
-
-Self-explanatory.
-
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@@ -77,4 +73,8 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
+E: Pair line/lj requires atom style line
+
+Self-explanatory.
+
*/
diff --git a/src/ASPHERE/pair_resquared.h b/src/ASPHERE/pair_resquared.h
index f2c2b0106a..a9794e91ff 100755
--- a/src/ASPHERE/pair_resquared.h
+++ b/src/ASPHERE/pair_resquared.h
@@ -98,10 +98,6 @@ class PairRESquared : public Pair {
/* ERROR/WARNING messages:
-E: Pair resquared requires atom style ellipsoid
-
-Self-explanatory.
-
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@@ -112,6 +108,10 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
+E: Pair resquared requires atom style ellipsoid
+
+Self-explanatory.
+
E: Pair resquared requires atoms with same type have same shape
Self-explanatory.
diff --git a/src/ASPHERE/pair_tri_lj.h b/src/ASPHERE/pair_tri_lj.h
index f5e33359b4..90e4e2409d 100644
--- a/src/ASPHERE/pair_tri_lj.h
+++ b/src/ASPHERE/pair_tri_lj.h
@@ -63,10 +63,6 @@ class PairTriLJ : public Pair {
/* ERROR/WARNING messages:
-E: Pair tri/lj requires atom style tri
-
-Self-explanatory.
-
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@@ -77,4 +73,8 @@ E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
+E: Pair tri/lj requires atom style tri
+
+Self-explanatory.
+
*/
diff --git a/src/BODY/body_nparticle.cpp b/src/BODY/body_nparticle.cpp
index 6d3ceecacb..9869220a96 100644
--- a/src/BODY/body_nparticle.cpp
+++ b/src/BODY/body_nparticle.cpp
@@ -85,16 +85,24 @@ void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble,
// error in data file if any values are NULL
for (int i = 0; i < ninteger; i++)
- if (ifile[0] == NULL) error->one(FLERR,"");
+ if (ifile[0] == NULL)
+ error->one(FLERR,"Invalid format in Bodies section of data file");
for (int i = 0; i < ndouble; i++)
- if (dfile[0] == NULL) error->one(FLERR,"");
+ if (dfile[0] == NULL)
+ error->one(FLERR,"Invalid format in Bodies section of data file");
// set ninteger, ndouble in bonus and allocate 2 vectors of ints, doubles
- if (ninteger != 1) error->one(FLERR,"");
+ if (ninteger != 1)
+ error->one(FLERR,"Incorrect # of integer values in "
+ "Bodies section of data file");
int nsub = atoi(ifile[0]);
- if (nsub < 1) error->one(FLERR,"");
- if (ndouble != 6 + 3*nsub) error->one(FLERR,"");
+ if (nsub < 1)
+ error->one(FLERR,"Incorrect integer value in "
+ "Bodies section of data file");
+ if (ndouble != 6 + 3*nsub)
+ error->one(FLERR,"Incorrect # of floating-point values in "
+ "Bodies section of data file");
bonus->ninteger = 1;
memory->create(bonus->ivalue,bonus->ninteger,"body:ivalue");
diff --git a/src/BODY/body_nparticle.h b/src/BODY/body_nparticle.h
index 3263e3456a..84dec188ab 100644
--- a/src/BODY/body_nparticle.h
+++ b/src/BODY/body_nparticle.h
@@ -48,10 +48,12 @@ class BodyNparticle : public Body {
/* ERROR/WARNING messages:
-E: Illegal ... command
+E: Invalid body nparticle 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.
+Arguments in atom-style command are not correct.
+
+E: Insufficient Jacobi rotations for body nparticle
+
+Eigensolve for rigid body was not sufficiently accurate.
*/
diff --git a/src/BODY/compute_body_local.h b/src/BODY/compute_body_local.h
index 6226c589fe..b8adf8238d 100644
--- a/src/BODY/compute_body_local.h
+++ b/src/BODY/compute_body_local.h
@@ -51,3 +51,25 @@ class ComputeBodyLocal : 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 body/local requires atom style body
+
+Self-explanatory.
+
+E: Invalid index in compute body/local command
+
+Self-explanatory.
+
+E: Invalid index for non-body particles in compute body/local command
+
+Only indices 1,2,3 can be used for non-body particles.
+
+*/
diff --git a/src/BODY/fix_nve_body.h b/src/BODY/fix_nve_body.h
index 639e06d855..b758973621 100644
--- a/src/BODY/fix_nve_body.h
+++ b/src/BODY/fix_nve_body.h
@@ -39,3 +39,15 @@ class FixNVEBody : public FixNVE {
}
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Fix nve/body requires atom style body
+
+UNDOCUMENTED
+
+E: Fix nve/body requires bodies
+
+UNDOCUMENTED
+
+*/
diff --git a/src/BODY/pair_body.h b/src/BODY/pair_body.h
index a1cc2cddf6..25544c9836 100644
--- a/src/BODY/pair_body.h
+++ b/src/BODY/pair_body.h
@@ -58,3 +58,23 @@ class PairBody : public Pair {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Incorrect args for pair coefficients
+
+UNDOCUMENTED
+
+E: Pair body requires atom style body
+
+UNDOCUMENTED
+
+E: Pair body requires body style nparticle
+
+UNDOCUMENTED
+
+*/
diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h
index 148633cd4a..870b15981a 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.h
+++ b/src/CLASS2/pair_lj_class2_coul_long.h
@@ -72,7 +72,11 @@ E: Pair style lj/class2/coul/long requires atom attribute q
The atom style defined does not have this attribute.
-E: Pair style is incompatible with KSpace style
+E: Pair style requires a KSpace style
+
+UNDOCUMENTED
+
+U: 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/FLD/pair_brownian.h b/src/FLD/pair_brownian.h
index 6fbd74e760..88798d90e5 100644
--- a/src/FLD/pair_brownian.h
+++ b/src/FLD/pair_brownian.h
@@ -95,4 +95,8 @@ E: Pair brownian requires monodisperse particles
All particles must be the same finite size.
+E: Cannot use multiple fix wall commands with pair brownian
+
+UNDOCUMENTED
+
*/
diff --git a/src/FLD/pair_brownian_poly.h b/src/FLD/pair_brownian_poly.h
index f4bbb2ea56..90602ac96e 100644
--- a/src/FLD/pair_brownian_poly.h
+++ b/src/FLD/pair_brownian_poly.h
@@ -52,4 +52,8 @@ E: Pair brownian/poly requires extended particles
One of the particles has radius 0.0.
+E: Cannot use multiple fix wall commands with pair brownian
+
+UNDOCUMENTED
+
*/
diff --git a/src/FLD/pair_lubricate.h b/src/FLD/pair_lubricate.h
index 0f44e36b78..4e3b5b2981 100644
--- a/src/FLD/pair_lubricate.h
+++ b/src/FLD/pair_lubricate.h
@@ -96,4 +96,8 @@ E: Using pair lubricate with inconsistent fix deform remap option
Must use remap v option with fix deform with this pair style.
+E: Cannot use multiple fix wall commands with pair lubricate
+
+UNDOCUMENTED
+
*/
diff --git a/src/FLD/pair_lubricateU.h b/src/FLD/pair_lubricateU.h
index 9141170dd1..77aa6bd802 100644
--- a/src/FLD/pair_lubricateU.h
+++ b/src/FLD/pair_lubricateU.h
@@ -107,4 +107,8 @@ E: Pair lubricateU requires monodisperse particles
All particles must be the same finite size.
+E: Cannot use multiple fix wall commands with pair lubricateU
+
+UNDOCUMENTED
+
*/
diff --git a/src/FLD/pair_lubricateU_poly.h b/src/FLD/pair_lubricateU_poly.h
index 6c8fa9cc9f..10a98d4a4d 100644
--- a/src/FLD/pair_lubricateU_poly.h
+++ b/src/FLD/pair_lubricateU_poly.h
@@ -76,4 +76,8 @@ E: Pair lubricate/poly requires extended particles
One of the particles has radius 0.0.
+E: Cannot use multiple fix wall commands with pair lubricateU
+
+UNDOCUMENTED
+
*/
diff --git a/src/FLD/pair_lubricate_poly.h b/src/FLD/pair_lubricate_poly.h
index 762d86f6e6..83afa0493f 100644
--- a/src/FLD/pair_lubricate_poly.h
+++ b/src/FLD/pair_lubricate_poly.h
@@ -59,6 +59,10 @@ E: Using pair lubricate with inconsistent fix deform remap option
Must use remap v option with fix deform with this pair style.
+E: Cannot use multiple fix wall commands with pair lubricate/poly
+
+UNDOCUMENTED
+
E: Using pair lubricate/poly with inconsistent fix deform remap option
If fix deform is used, the remap v option is required.
diff --git a/src/GPU/pair_born_coul_long_gpu.h b/src/GPU/pair_born_coul_long_gpu.h
index aafd9c33ea..78f08c4b7b 100644
--- a/src/GPU/pair_born_coul_long_gpu.h
+++ b/src/GPU/pair_born_coul_long_gpu.h
@@ -51,12 +51,16 @@ E: Out of memory on GPGPU
UNDOCUMENTED
+E: Pair style born/coul/long/gpu requires atom attribute q
+
+The atom style defined does not have this attribute.
+
E: Cannot use newton pair with born/coul/long/gpu pair style
UNDOCUMENTED
-E: Pair style born/coul/long/gpu requires atom attribute q
+E: Pair style is incompatible with KSpace style
-The atom style defined does not have this attribute.
+UNDOCUMENTED
*/
diff --git a/src/GPU/pair_born_coul_wolf_gpu.h b/src/GPU/pair_born_coul_wolf_gpu.h
index 5cbc548cfe..09b0777add 100644
--- a/src/GPU/pair_born_coul_wolf_gpu.h
+++ b/src/GPU/pair_born_coul_wolf_gpu.h
@@ -55,7 +55,7 @@ E: Cannot use newton pair with born/coul/wolf/gpu pair style
UNDOCUMENTED
-E: Pair style born/coul/wolf/gpu requires atom attribute q
+U: Pair style born/coul/wolf/gpu requires atom attribute q
The atom style defined does not have this attribute.
diff --git a/src/GPU/pair_colloid_gpu.h b/src/GPU/pair_colloid_gpu.h
index cfeb7b1671..c810f5d1b2 100644
--- a/src/GPU/pair_colloid_gpu.h
+++ b/src/GPU/pair_colloid_gpu.h
@@ -56,4 +56,12 @@ E: Cannot use newton pair with colloid/gpu pair style
Self-explanatory.
+E: Overlapping small/large in pair colloid
+
+UNDOCUMENTED
+
+E: Overlapping large/large in pair colloid
+
+UNDOCUMENTED
+
*/
diff --git a/src/GPU/pair_dipole_cut_gpu.h b/src/GPU/pair_dipole_cut_gpu.h
index 8ef3fb0f9c..30b1ecee88 100644
--- a/src/GPU/pair_dipole_cut_gpu.h
+++ b/src/GPU/pair_dipole_cut_gpu.h
@@ -52,12 +52,16 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
-E: Pair style dipole/cut/gpu requires atom attribute q
+E: Pair dipole/cut/gpu requires atom attributes q, mu, torque
-The atom style defined does not have this attribute.
+UNDOCUMENTED
E: Cannot use newton pair with dipole/cut/gpu pair style
Self-explanatory.
+U: Pair style dipole/cut/gpu requires atom attribute q
+
+The atom style defined does not have this attribute.
+
*/
diff --git a/src/GPU/pair_gauss_gpu.h b/src/GPU/pair_gauss_gpu.h
index 6334ac9852..ba8c043501 100644
--- a/src/GPU/pair_gauss_gpu.h
+++ b/src/GPU/pair_gauss_gpu.h
@@ -52,7 +52,11 @@ 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 gauss/gpu pair style
+E: Cannot use newton pair with lj/cut/gpu pair style
+
+UNDOCUMENTED
+
+U: Cannot use newton pair with gauss/gpu pair style
Self-explanatory.
diff --git a/src/GPU/pair_yukawa_colloid_gpu.h b/src/GPU/pair_yukawa_colloid_gpu.h
index 57a19bfbfa..c84bcd904f 100644
--- a/src/GPU/pair_yukawa_colloid_gpu.h
+++ b/src/GPU/pair_yukawa_colloid_gpu.h
@@ -52,6 +52,10 @@ E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
+E: Pair yukawa/colloid/gpu requires atom style sphere
+
+UNDOCUMENTED
+
E: Cannot use newton pair with yukawa/colloid/gpu pair style
Self-explanatory.
diff --git a/src/GPU/pppm_gpu.h b/src/GPU/pppm_gpu.h
index d76d3c5744..0ac2afe893 100644
--- a/src/GPU/pppm_gpu.h
+++ b/src/GPU/pppm_gpu.h
@@ -71,9 +71,9 @@ E: Cannot currently use pppm/gpu with fix balance.
Self-explanatory.
-E: Cannot (yet) do analytic differentiation with pppm/gpu.
+E: Cannot (yet) do analytic differentiation with pppm/gpu
-Self-explanatory.
+UNDOCUMENTED
E: Cannot use order greater than 8 with pppm/gpu.
@@ -100,4 +100,8 @@ outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc.
+U: Cannot (yet) do analytic differentiation with pppm/gpu.
+
+Self-explanatory.
+
*/
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 1226606d34..d2b099fb44 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -164,19 +164,15 @@ E: Invalid args for non-hybrid pair coefficients
"NULL" is only supported in pair_coeff calls when using pair hybrid
-E: PairKIM only works with 3D problems
+E: PairKIM only works with 3D problems.
-The KIM API does not explicitly support anything other than 3D problems
+UNDOCUMENTED
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: Internal KIM error
-
-Self-explanatory. Check the output and kim.log file for more details.
-
E: KIM neighbor iterator exceeded range
This should not happen. It likely indicates a bug
@@ -207,7 +203,19 @@ W: KIM Model does not provide `particleVirial'; virial per atom will be zero
Self-explanatory.
-E: test_descriptor_string already allocated
+E: test_descriptor_string already allocated.
+
+UNDOCUMENTED
+
+U: PairKIM only works with 3D problems
+
+The KIM API does not explicitly support anything other than 3D problems
+
+U: Internal KIM error
+
+Self-explanatory. Check the output and kim.log file for more details.
+
+U: test_descriptor_string already allocated
This should not happen. It likely indicates a bug in the pair_kim implementation.
diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp
index 3e88cfd28a..b5ef8a9e14 100644
--- a/src/KSPACE/ewald_disp.cpp
+++ b/src/KSPACE/ewald_disp.cpp
@@ -38,9 +38,6 @@ using namespace MathSpecial;
#define SMALL 0.00001
-#define KSPACE_ILLEGAL "Illegal kspace_style ewald/n command"
-#define KSPACE_ORDER "Unsupported order in kspace_style ewald/n for"
-#define KSPACE_MIX "Unsupported mixing rule in kspace_style ewald/n for"
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h
@@ -50,7 +47,7 @@ enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h
EwaldDisp::EwaldDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
{
- if (narg!=1) error->all(FLERR,KSPACE_ILLEGAL);
+ if (narg!=1) error->all(FLERR,"Illegal kspace_style ewald/n command");
accuracy_relative = fabs(atof(arg[0]));
memset(function, 0, EWALD_NORDER*sizeof(int));
kenergy = kvirial = NULL;
@@ -129,11 +126,10 @@ void EwaldDisp::init()
case 6:
if (ewald_mix==GEOMETRIC) { k = 1; break; }
else if (ewald_mix==ARITHMETIC) { k = 2; break; }
- sprintf(str, "%s pair_style %s", KSPACE_MIX, force->pair_style);
- error->all(FLERR,str);
+ error->all(FLERR,
+ "Unsupported mixing rule in kspace_style ewald/disp");
default:
- sprintf(str, "%s pair_style %s", KSPACE_ORDER, force->pair_style);
- error->all(FLERR,str);
+ error->all(FLERR,"Unsupported order in kspace_style ewald/disp");
}
nfunctions += function[k] = 1;
nsums += n[k];
diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h
index b943f1188a..0c102da5c7 100644
--- a/src/KSPACE/ewald_disp.h
+++ b/src/KSPACE/ewald_disp.h
@@ -93,3 +93,62 @@ class EwaldDisp : public KSpace {
#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: Cannot use EwaldDisp with 2d simulation
+
+This is a current restriction of this command.
+
+E: Cannot use nonperiodic boundaries with EwaldDisp
+
+UNDOCUMENTED
+
+E: Incorrect boundaries with slab EwaldDisp
+
+UNDOCUMENTED
+
+E: KSpace style is incompatible with Pair style
+
+UNDOCUMENTED
+
+E: Unsupported mixing rule in kspace_style ewald/disp
+
+UNDOCUMENTED
+
+E: Unsupported order in kspace_style ewald/disp
+
+UNDOCUMENTED
+
+E: Cannot use Ewald/disp solver on system with no charge or LJ particles
+
+UNDOCUMENTED
+
+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 Ewald or PPPM.
+
+E: KSpace accuracy too large to estimate G vector
+
+UNDOCUMENTED
+
+W: Ewald/disp Newton solver failed, using old method to estimate g_ewald
+
+UNDOCUMENTED
+
+E: KSpace accuracy too low
+
+UNDOCUMENTED
+
+E: epsilon or sigma reference not set by pair style in ewald/n
+
+UNDOCUMENTED
+
+*/
diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h
index 16f8e7b53b..63759850a5 100644
--- a/src/KSPACE/msm.h
+++ b/src/KSPACE/msm.h
@@ -181,17 +181,6 @@ 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 MSM.
-E: MSM grid is too large
-
-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.
-
-W: MSM mesh too small, increasing to 2 points in each direction
-
-The global MSM grid is too small, so the number of grid points has been
-increased
-
E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
@@ -202,11 +191,25 @@ MSM requires that the number of grid points in each direction be a multiple
of two and the number of grid points in one or more directions have been
adjusted to meet this requirement.
+E: Too many MSM grid levels
+
+UNDOCUMENTED
+
+W: MSM mesh too small, increasing to 2 points in each direction)
+
+UNDOCUMENTED
+
W: Adjusting Coulombic cutoff for MSM, new cutoff = %g
The adjust/cutoff command is turned on and the Coulombic cutoff has been
adjusted to match the user-specified accuracy.
+E: MSM grid is too large
+
+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: Out of range atoms - cannot compute MSM
One or more atoms are attempting to map their charge to a MSM grid point
@@ -223,4 +226,9 @@ outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc.
+U: MSM mesh too small, increasing to 2 points in each direction
+
+The global MSM grid is too small, so the number of grid points has been
+increased
+
*/
diff --git a/src/KSPACE/msm_cg.h b/src/KSPACE/msm_cg.h
index a746616eb2..dd413a04e3 100644
--- a/src/KSPACE/msm_cg.h
+++ b/src/KSPACE/msm_cg.h
@@ -56,86 +56,86 @@ 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 (yet) use MSM with triclinic box
+E: Out of range atoms - cannot compute MSM
+
+One or more atoms are attempting to map their charge to a MSM grid point
+that is not owned by a processor. This is likely for one of two
+reasons, both of them bad. First, it may mean that an atom near the
+boundary of a processor's sub-domain has moved more than 1/2 the
+"neighbor skin distance"_neighbor.html without neighbor lists being
+rebuilt and atoms being migrated to new processors. This also means
+you may be missing pairwise interactions that need to be computed.
+The solution is to change the re-neighboring criteria via the
+"neigh_modify"_neigh_modify command. The safest settings are "delay 0
+every 1 check yes". Second, it may mean that an atom has moved far
+outside a processor's sub-domain or even the entire simulation box.
+This indicates bad physics, e.g. due to highly overlapping atoms, too
+large a timestep, etc.
+
+U: Cannot (yet) use MSM with triclinic box
This feature is not yet supported.
-E: Cannot (yet) use MSM with 2d simulation
+U: Cannot (yet) use MSM with 2d simulation
This feature is not yet supported.
-E: Kspace style requires atom attribute q
+U: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
-E: Cannot use slab correction with MSM
+U: Cannot use slab correction with MSM
Slab correction can only be used with Ewald and PPPM, not MSM.
-E: MSM order must be 4, 6, 8, or 10
+U: MSM order must be 4, 6, 8, or 10
This is a limitation of the MSM implementation in LAMMPS:
the MSM order can only be 4, 6, 8, or 10.
-E: Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)
+U: Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)
Single precision cannot be used with MSM.
-E: KSpace style is incompatible with Pair style
+U: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with a long-range
Coulombic component be selected that is compatible with MSM. Note
that TIP4P is not (yet) supported by MSM.
-E: Cannot use kspace solver on system with no charge
+U: Cannot use kspace solver on system with no charge
No atoms in system have a non-zero charge.
-E: System is not charge neutral, net charge = %g
+U: 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 MSM.
-E: MSM grid is too large
+U: MSM grid is too large
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.
-W: MSM mesh too small, increasing to 2 points in each direction
+U: MSM mesh too small, increasing to 2 points in each direction
The global MSM grid is too small, so the number of grid points has been
increased
-E: KSpace accuracy must be > 0
+U: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
-W: Number of MSM mesh points increased to be a multiple of 2
+U: Number of MSM mesh points increased to be a multiple of 2
MSM requires that the number of grid points in each direction be a multiple
of two and the number of grid points in one or more directions have been
adjusted to meet this requirement.
-W: Adjusting Coulombic cutoff for MSM, new cutoff = %g
+U: Adjusting Coulombic cutoff for MSM, new cutoff = %g
The adjust/cutoff command is turned on and the Coulombic cutoff has been
adjusted to match the user-specified accuracy.
-E: Out of range atoms - cannot compute MSM
-
-One or more atoms are attempting to map their charge to a MSM grid point
-that is not owned by a processor. This is likely for one of two
-reasons, both of them bad. First, it may mean that an atom near the
-boundary of a processor's sub-domain has moved more than 1/2 the
-"neighbor skin distance"_neighbor.html without neighbor lists being
-rebuilt and atoms being migrated to new processors. This also means
-you may be missing pairwise interactions that need to be computed.
-The solution is to change the re-neighboring criteria via the
-"neigh_modify"_neigh_modify command. The safest settings are "delay 0
-every 1 check yes". Second, it may mean that an atom has moved far
-outside a processor's sub-domain or even the entire simulation box.
-This indicates bad physics, e.g. due to highly overlapping atoms, too
-large a timestep, etc.
-
*/
diff --git a/src/KSPACE/pair_born_coul_long.h b/src/KSPACE/pair_born_coul_long.h
index 0cea32d0b9..f844ec7f97 100644
--- a/src/KSPACE/pair_born_coul_long.h
+++ b/src/KSPACE/pair_born_coul_long.h
@@ -78,7 +78,11 @@ 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
+E: Pair style requires a KSpace style
+
+UNDOCUMENTED
+
+U: 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_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h
index 3dbcf224f5..da120a487f 100644
--- a/src/KSPACE/pair_buck_coul_long.h
+++ b/src/KSPACE/pair_buck_coul_long.h
@@ -79,7 +79,11 @@ 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
+E: Pair style requres a KSpace style
+
+UNDOCUMENTED
+
+U: 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_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index 3bc851839e..23b834ce2d 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -57,23 +57,15 @@ PairBuckLongCoulLong::PairBuckLongCoulLong(LAMMPS *lmp) : Pair(lmp)
global settings
------------------------------------------------------------------------- */
-#define PAIR_ILLEGAL "Illegal pair_style buck/coul command"
-#define PAIR_CUTOFF "Only one cut-off allowed when requesting all long"
-#define PAIR_MISSING "Cut-offs missing in pair_style buck/coul"
-#define PAIR_LJ_OFF "LJ6 off not supported in pair_style buck/coul"
-#define PAIR_COUL_CUT "Coulombic cut not supported in pair_style buck/coul"
-#define PAIR_LARGEST "Using largest cut-off for buck/coul long long"
-#define PAIR_MIX "Geometric mixing assumed for 1/r^6 coefficients"
-
void PairBuckLongCoulLong::options(char **arg, int order)
{
const char *option[] = {"long", "cut", "off", NULL};
int i;
- if (!*arg) error->all(FLERR,PAIR_ILLEGAL);
+ if (!*arg) error->all(FLERR,"Illegal pair_style buck/coul command");
for (i=0; option[i]&&strcmp(arg[0], option[i]); ++i);
switch (i) {
- default: error->all(FLERR,PAIR_ILLEGAL);
+ default: error->all(FLERR,"Illegal pair_style buck/coul command");
case 0: ewald_order |= 1<<order; break;
case 2: ewald_off |= 1<<order;
case 1: break;
@@ -92,14 +84,18 @@ void PairBuckLongCoulLong::settings(int narg, char **arg)
options(arg,6);
options(++arg,1);
- if (!comm->me && ewald_order & (1<<6)) error->warning(FLERR,PAIR_MIX);
+ if (!comm->me && ewald_order & (1<<6))
+ error->warning(FLERR,"Geometric mixing assumed for 1/r^6 coefficients");
if (!comm->me && ewald_order == ((1<<1) | (1<<6)))
- error->warning(FLERR,PAIR_LARGEST);
- if (!*(++arg)) error->all(FLERR,PAIR_MISSING);
- if (ewald_off & (1<<6)) error->all(FLERR,PAIR_LJ_OFF);
- if (!((ewald_order^ewald_off) & (1<<1))) error->all(FLERR,PAIR_COUL_CUT);
+ error->warning(FLERR,"Using largest cut-off for buck/coul long long");
+ if (!*(++arg)) error->all(FLERR,"Cut-offs missing in pair_style buck/coul");
+ if (ewald_off & (1<<6))
+ error->all(FLERR,"LJ6 off not supported in pair_style buck/coul");
+ if (!((ewald_order^ewald_off) & (1<<1)))
+ error->all(FLERR,"Coulombic cut not supported in pair_style buck/coul");
cut_buck_global = force->numeric(*(arg++));
- if (*arg && ((ewald_order & 0x42) == 0x42)) error->all(FLERR,PAIR_CUTOFF);
+ if (*arg && ((ewald_order & 0x42) == 0x42))
+ error->all(FLERR,"Only one cut-off allowed when requesting all long");
if (narg == 4) cut_coul = force->numeric(*arg);
else cut_coul = cut_buck_global;
diff --git a/src/KSPACE/pair_buck_long_coul_long.h b/src/KSPACE/pair_buck_long_coul_long.h
index 62858b487f..b421a924c8 100644
--- a/src/KSPACE/pair_buck_long_coul_long.h
+++ b/src/KSPACE/pair_buck_long_coul_long.h
@@ -68,3 +68,55 @@ class PairBuckLongCoulLong : public Pair {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+W: Geometric mixing assumed for 1/r^6 coefficients
+
+UNDOCUMENTED
+
+W: Using largest cut-off for buck/coul long long
+
+UNDOCUMENTED
+
+E: Cut-offs missing in pair_style buck/coul
+
+UNDOCUMENTED
+
+E: LJ6 off not supported in pair_style buck/coul
+
+UNDOCUMENTED
+
+E: Coulombic cut not supported in pair_style buck/coul
+
+UNDOCUMENTED
+
+E: Only one cut-off allowed when requesting all long
+
+UNDOCUMENTED
+
+E: Incorrect args for pair coefficients
+
+UNDOCUMENTED
+
+E: Invoking coulombic in pair style lj/coul requires atom attribute q
+
+UNDOCUMENTED
+
+E: Pair style requires a KSpace style
+
+UNDOCUMENTED
+
+E: All pair coeffs are not set
+
+UNDOCUMENTED
+
+E: Pair cutoff < Respa interior cutoff
+
+UNDOCUMENTED
+
+*/
diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h
index f899706a37..766438b2b7 100644
--- a/src/KSPACE/pair_coul_long.h
+++ b/src/KSPACE/pair_coul_long.h
@@ -70,12 +70,16 @@ E: Pair style lj/cut/coul/long requires atom attribute q
The atom style defined does not have this attribute.
-E: Pair cutoff < Respa interior cutoff
+E: Pair style requires a KSpace style
+
+UNDOCUMENTED
+
+U: 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
+U: 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_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h
index 889f632833..cf4e50d512 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.h
+++ b/src/KSPACE/pair_lj_charmm_coul_long.h
@@ -97,7 +97,11 @@ 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
+E: Pair style requires a KSpace style
+
+UNDOCUMENTED
+
+U: 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_long.h b/src/KSPACE/pair_lj_cut_coul_long.h
index 8204823bb1..87b8099177 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.h
+++ b/src/KSPACE/pair_lj_cut_coul_long.h
@@ -80,14 +80,18 @@ E: Pair style lj/cut/coul/long requires atom attribute q
The atom style defined does not have this attribute.
-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.
+UNDOCUMENTED
E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
+U: 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_tip4p_long.h b/src/KSPACE/pair_lj_cut_tip4p_long.h
index 7c0ba77b1f..5bb35d71ae 100644
--- a/src/KSPACE/pair_lj_cut_tip4p_long.h
+++ b/src/KSPACE/pair_lj_cut_tip4p_long.h
@@ -87,11 +87,6 @@ E: Pair style lj/cut/coul/long/tip4p 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 a bond style with TIP4P potential
TIP4P potentials assume bond lengths in water are constrained
@@ -107,4 +102,9 @@ E: Water H epsilon must be 0.0 for pair style lj/cut/coul/long/tip4p
This is because LAMMPS does not compute the Lennard-Jones interactions
with these particles for efficiency reasons.
+U: 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_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index e91629b56c..62ae71ada9 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -58,22 +58,22 @@ PairLJLongCoulLong::PairLJLongCoulLong(LAMMPS *lmp) : Pair(lmp)
global settings
------------------------------------------------------------------------- */
-#define PAIR_ILLEGAL "Illegal pair_style lj/coul command"
-#define PAIR_CUTOFF "Only one cut-off allowed when requesting all long"
-#define PAIR_MISSING "Cut-offs missing in pair_style lj/coul"
-#define PAIR_COUL_CUT "Coulombic cut not supported in pair_style lj/coul"
-#define PAIR_LARGEST "Using largest cut-off for lj/coul long long"
-#define PAIR_MIX "Mixing forced for lj coefficients"
+#define PAIR_ILLEGAL
+#define PAIR_CUTOFF
+#define PAIR_MISSING
+#define PAIR_COUL_CUT
+#define PAIR_LARGEST
+#define PAIR_MIX
void PairLJLongCoulLong::options(char **arg, int order)
{
const char *option[] = {"long", "cut", "off", NULL};
int i;
- if (!*arg) error->all(FLERR,PAIR_ILLEGAL);
+ if (!*arg) error->all(FLERR,"Illegal pair_style lj/long/coul/long command");
for (i=0; option[i]&&strcmp(arg[0], option[i]); ++i);
switch (i) {
- default: error->all(FLERR,PAIR_ILLEGAL);
+ default: error->all(FLERR,"Illegal pair_style lj/long/coul/long command");
case 0: ewald_order |= 1<<order; break;
case 2: ewald_off |= 1<<order;
case 1: break;
@@ -88,17 +88,21 @@ void PairLJLongCoulLong::settings(int narg, char **arg)
ewald_order = 0;
options(arg, 6);
options(++arg, 1);
- if (!comm->me && ewald_order & (1<<6)) error->warning(FLERR,PAIR_MIX);
+ if (!comm->me && ewald_order & (1<<6))
+ error->warning(FLERR,"Mixing forced for lj coefficients");
if (!comm->me && ewald_order == ((1<<1) | (1<<6)))
- error->warning(FLERR,PAIR_LARGEST);
- if (!*(++arg)) error->all(FLERR,PAIR_MISSING);
- if (!((ewald_order^ewald_off) & (1<<1))) error->all(FLERR,PAIR_COUL_CUT);
+ error->warning(FLERR,"Using largest cut-off for lj/coul long long");
+ if (!*(++arg))
+ error->all(FLERR,"Cut-offs missing in pair_style lj/coul");
+ if (!((ewald_order^ewald_off) & (1<<1)))
+ error->all(FLERR,"Coulombic cut not supported in pair_style lj/coul");
cut_lj_global = force->numeric(*(arg++));
- if (*arg && ((ewald_order & 0x42) == 0x42)) error->all(FLERR,PAIR_CUTOFF);
+ if (*arg && ((ewald_order & 0x42) == 0x42))
+ error->all(FLERR,"Only one cut-off allowed when requesting all long");
if (narg == 4) cut_coul = force->numeric(*arg);
else cut_coul = cut_lj_global;
- if (allocated) { // reset explicit cuts
+ if (allocated) {
int i,j;
for (i = 1; i <= atom->ntypes; i++)
for (j = i+1; j <= atom->ntypes; j++)
diff --git a/src/KSPACE/pair_lj_long_coul_long.h b/src/KSPACE/pair_lj_long_coul_long.h
index a8304ca21c..9041bb8d5b 100644
--- a/src/KSPACE/pair_lj_long_coul_long.h
+++ b/src/KSPACE/pair_lj_long_coul_long.h
@@ -68,3 +68,47 @@ class PairLJLongCoulLong : public Pair {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+W: Mixing forced for lj coefficients
+
+UNDOCUMENTED
+
+W: Using largest cut-off for lj/coul long long
+
+UNDOCUMENTED
+
+E: Cut-offs missing in pair_style lj/coul
+
+UNDOCUMENTED
+
+E: Coulombic cut not supported in pair_style lj/coul
+
+UNDOCUMENTED
+
+E: Only one cut-off allowed when requesting all long
+
+UNDOCUMENTED
+
+E: Incorrect args for pair coefficients
+
+UNDOCUMENTED
+
+E: Invoking coulombic in pair style lj/coul requires atom attribute q
+
+UNDOCUMENTED
+
+E: Pair style requires a KSpace style
+
+UNDOCUMENTED
+
+E: Pair cutoff < Respa interior cutoff
+
+UNDOCUMENTED
+
+*/
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp
index 8b8eb0f8b0..0b55782e9f 100755
--- a/src/KSPACE/pair_lj_long_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp
@@ -440,10 +440,6 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
-#define PAIR_CUTOFF "Only one cut-off allowed when requesting all long"
-#define PAIR_COUL_CUT "Coulombic cut not supported in pair_style lj/coul"
-#define PAIR_LARGEST "Using largest cut-off for lj/coul long long"
-#define PAIR_MIX "Mixing forced for lj coefficients"
void PairLJLongTIP4PLong::settings(int narg, char **arg)
{
@@ -453,9 +449,12 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg)
ewald_order = 0;
options(arg, 6);
options(++arg, 1);
- if (!comm->me && ewald_order&(1<<6)) error->warning(FLERR,PAIR_MIX);
- if (!comm->me && ewald_order==((1<<1)|(1<<6))) error->warning(FLERR,PAIR_LARGEST);
- if (!((ewald_order^ewald_off)&(1<<1))) error->all(FLERR,PAIR_COUL_CUT);
+ if (!comm->me && ewald_order&(1<<6))
+ error->warning(FLERR,"Mixing forced for lj coefficients");
+ if (!comm->me && ewald_order==((1<<1)|(1<<6)))
+ error->warning(FLERR,"Using largest cut-off for lj/coul long long");
+ if (!((ewald_order^ewald_off)&(1<<1)))
+ error->all(FLERR,"Coulombic cut not supported in pair_style lj/coul");
typeO = force->inumeric(arg[1]);
typeH = force->inumeric(arg[2]);
typeB = force->inumeric(arg[3]);
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.h b/src/KSPACE/pair_lj_long_tip4p_long.h
index 42f90cccb8..a1785fbf21 100755
--- a/src/KSPACE/pair_lj_long_tip4p_long.h
+++ b/src/KSPACE/pair_lj_long_tip4p_long.h
@@ -58,30 +58,45 @@ class PairLJLongTIP4PLong : public PairLJLongCoulLong {
/* ERROR/WARNING messages:
+E: TIP4P hydrogen is missing
+
+The TIP4P pairwise computation failed to find the correct H atom
+within a water molecule.
+
+E: TIP4P hydrogen has incorrect atom type
+
+The TIP4P pairwise computation found an H atom whose type does not
+agree with the specified H type.
+
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: Pair style lj/cut/coul/long/tip4p requires atom IDs
+W: Mixing forced for lj coefficients
-There are no atom IDs defined in the system and the TIP4P potential
-requires them to find O,H atoms with a water molecule.
+UNDOCUMENTED
-E: Pair style lj/cut/coul/long/tip4p requires newton pair on
+W: Using largest cut-off for lj/coul long long
-This is because the computation of constraint forces within a water
-molecule adds forces to atoms owned by other processors.
+UNDOCUMENTED
-E: Pair style lj/cut/coul/long/tip4p requires atom attribute q
+E: Coulombic cut not supported in pair_style lj/coul
-The atom style defined does not have these attributes.
+UNDOCUMENTED
-E: Pair style is incompatible with KSpace style
+E: Pair style lj/coul/tip4p requires atom IDs
-If a pair style with a long-range Coulombic component is selected,
-then a kspace style must also be used.
+UNDOCUMENTED
+
+E: Pair style lj/coul/tip4p requires newton pair on
+
+UNDOCUMENTED
+
+E: Pair style lj/coul/tip4p requires atom attribute q
+
+UNDOCUMENTED
E: Must use a bond style with TIP4P potential
@@ -93,14 +108,27 @@ E: Must use an angle style with TIP4P potential
TIP4P potentials assume angles in water are constrained by a fix shake
command.
-E: TIP4P hydrogen is missing
+E: Water H epsilon must be 0.0 for pair style lj/coul/tip4p
-The TIP4P pairwise computation failed to find the correct H atom
-within a water molecule.
+UNDOCUMENTED
-E: TIP4P hydrogen has incorrect atom type
+U: Pair style lj/cut/coul/long/tip4p requires atom IDs
-The TIP4P pairwise computation found an H atom whose type does not
-agree with the specified H type.
+There are no atom IDs defined in the system and the TIP4P potential
+requires them to find O,H atoms with a water molecule.
+
+U: Pair style lj/cut/coul/long/tip4p requires newton pair on
+
+This is because the computation of constraint forces within a water
+molecule adds forces to atoms owned by other processors.
+
+U: Pair style lj/cut/coul/long/tip4p requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+U: 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/pppm.h b/src/KSPACE/pppm.h
index 6c3e697ecf..96aa00e4d7 100644
--- a/src/KSPACE/pppm.h
+++ b/src/KSPACE/pppm.h
@@ -256,32 +256,35 @@ 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 Ewald or PPPM.
-W: Reducing PPPM order b/c stencil extends beyond neighbor processor
+W: Reducing PPPM order b/c stencil extends beyond nearest neighbor processor
-LAMMPS is attempting this in order to allow the simulation
-to run. It should not effect the PPPM accuracy.
+UNDOCUMENTED
-E: PPPM grid is too large
+E: PPPM order < minimum allowed order
-The global PPPM grid is larger than OFFSET in one or more dimensions.
-OFFSET is currently set to 4096. You likely need to decrease the
-requested accuracy.
+UNDOCUMENTED
-E: PPPM order has been reduced to 0
+E: PPPM grid stencil extends beyond nearest neighbor processor
-LAMMPS has attempted to reduce the PPPM order to enable the simulation
-to run, but can reduce the order no further. Try increasing the
-accuracy of PPPM by reducing the tolerance size, thus inducing a
-larger PPPM grid.
+UNDOCUMENTED
E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
-E: Cannot compute PPPM G
+E: Could not compute grid size!
-LAMMPS failed to compute a valid approximation for the PPPM g_ewald
-factor that partitions the computation between real space and k-space.
+UNDOCUMENTED
+
+E: PPPM grid is too large
+
+The global PPPM grid is larger than OFFSET in one or more dimensions.
+OFFSET is currently set to 4096. You likely need to decrease the
+requested accuracy.
+
+E: Could not compute g_ewald
+
+UNDOCUMENTED
E: Out of range atoms - cannot compute PPPM
@@ -303,4 +306,21 @@ E: Cannot (yet) use K-space slab correction with compute group/group
This option is not yet supported.
+U: Reducing PPPM order b/c stencil extends beyond neighbor processor
+
+LAMMPS is attempting this in order to allow the simulation
+to run. It should not effect the PPPM accuracy.
+
+U: PPPM order has been reduced to 0
+
+LAMMPS has attempted to reduce the PPPM order to enable the simulation
+to run, but can reduce the order no further. Try increasing the
+accuracy of PPPM by reducing the tolerance size, thus inducing a
+larger PPPM grid.
+
+U: Cannot compute PPPM G
+
+LAMMPS failed to compute a valid approximation for the PPPM g_ewald
+factor that partitions the computation between real space and k-space.
+
*/
diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h
index 0f2d29f0d0..f68f4bd718 100755
--- a/src/KSPACE/pppm_disp.h
+++ b/src/KSPACE/pppm_disp.h
@@ -359,135 +359,231 @@ 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 (yet) use PPPM_disp with triclinic box
+E: Cannot (yet) use PPPMDisp with triclinic box
-This feature is not yet supported.
+UNDOCUMENTED
-E: Cannot use PPPM_disp with 2d simulation
+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.
+UNDOCUMENTED
+
+E: Cannot use nonperiodic boundaries with PPPMDisp
+
+UNDOCUMENTED
+
+E: Incorrect boundaries with slab PPPMDisp
+
+UNDOCUMENTED
+
+E: PPPMDisp coulomb order cannot be greater than %d
+
+UNDOCUMENTED
+
+E: KSpace style is incompatible with Pair style
+
+Setting a kspace style requires that a pair style with a long-range
+Coulombic and Dispersion component be selected.
+
+E: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s
+
+UNDOCUMENTED
+
+E: Unsupported order in kspace_style pppm/disp pair_style %s
+
+UNDOCUMENTED
+
+W: Charges are set, but coulombic solver is not used
+
+UNDOCUMENTED
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 nonperiodic boundaries with PPPM_disp
+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
+
+The total charge on all atoms on the system is not 0.0, which
+is not valid for Ewald or PPPM coulombic solvers.
+
+E: Bond and angle potentials must be defined for TIP4P
+
+Cannot use TIP4P pair potential unless bond and angle potentials
+are defined.
+
+E: Bad TIP4P angle type for PPPMDisp/TIP4P
+
+UNDOCUMENTED
+
+E: Bad TIP4P bond type for PPPMDisp/TIP4P
+
+UNDOCUMENTED
+
+W: Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor.
+
+UNDOCUMENTED
+
+E: PPPMDisp Coulomb grid is too large
+
+UNDOCUMENTED
+
+E: Coulomb PPPMDisp order has been reduced below minorder
+
+UNDOCUMENTED
+
+W: Reducing PPPMDisp Dispersion order b/c stencil extends beyond neighbor processor
+
+UNDOCUMENTED
+
+E: PPPMDisp Dispersion grid is too large
+
+UNDOCUMENTED
+
+E: Dispersion PPPMDisp order has been reduced below minorder
+
+UNDOCUMENTED
+
+E: PPPM grid stencil extends beyond nearest neighbor processor
+
+UNDOCUMENTED
+
+E: epsilon or sigma reference not set by pair style in PPPMDisp
+
+UNDOCUMENTED
+
+E: KSpace accuracy too large to estimate G vector
+
+UNDOCUMENTED
+
+E: Could not compute grid size for Coulomb interaction!
+
+UNDOCUMENTED
+
+E: Could not compute g_ewald
+
+UNDOCUMENTED
+
+E: Could not adjust g_ewald_6
+
+UNDOCUMENTED
+
+E: Cannot compute initial g_ewald_disp
+
+LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
+factor that partitions the computation between real space and k-space
+for Disptersion interactions.
+
+E: Could not compute grid size for Dispersion!
+
+UNDOCUMENTED
+
+E: Out of range atoms - cannot compute PPPMDisp
+
+UNDOCUMENTED
+
+U: Cannot (yet) use PPPM_disp with triclinic box
+
+This feature is not yet supported.
+
+U: Cannot use PPPM_disp 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.
+
+U: Cannot use nonperiodic boundaries with PPPM_disp
For kspace style pppm_disp, all 3 dimensions must have periodic boundaries
unless you use the kspace_modify command to define a 2d slab with a
non-periodic z dimension.
-E: Incorrect boundaries with slab PPPM_disp
+U: Incorrect boundaries with slab PPPM_disp
Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with PPPM_disp.
-E: PPPM_disp coulomb order cannot be greater than %d
+U: PPPM_disp coulomb order cannot be greater than %d
Self-explanatory.
-E: PPPM_disp dispersion order cannot be greater than %d
+U: PPPM_disp dispersion order cannot be greater than %d
Self-explanatory.
-E: KSpace style is incompatible with Pair style
-
-Setting a kspace style requires that a pair style with a long-range
-Coulombic and Dispersion component be selected.
-
-E: Unsupported mixing rule in kspace_style pppm_disp for pair_style %s
+U: Unsupported mixing rule in kspace_style pppm_disp for pair_style %s
PPPM_disp requires arithemtic or geometric mixing rules.
-E: Unsupported order in kspace_style pppm_disp pair_style %s
+U: Unsupported order in kspace_style pppm_disp pair_style %s
PPPM_disp only works for 1/r and 1/r^6 potentials
-W: Charges are set, but coulombic long-range solver is not used.
+U: Charges are set, but coulombic long-range solver is not used.
Charges have been specified, however, calculations are performed
as if they were zero.
-E: Bond and angle potentials must be defined for TIP4P
-
-Cannot use TIP4P pair potential unless bond and angle potentials
-are defined.
-
-E: Bad TIP4P angle type for PPPM_disp/TIP4P
+U: Bad TIP4P angle type for PPPM_disp/TIP4P
Specified angle type is not valid.
-E: Bad TIP4P bond type for PPPM_disp/TIP4P
+U: Bad TIP4P bond type for PPPM_disp/TIP4P
Specified bond type is not valid.
-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
-
-The total charge on all atoms on the system is not 0.0, which
-is not valid for Ewald or PPPM coulombic solvers.
-
-W: Reducing PPPM_disp Coulomb order b/c stencil extends beyond neighbor processor
+U: Reducing PPPM_disp Coulomb order b/c stencil extends beyond neighbor processor
LAMMPS is attempting this in order to allow the simulation
to run. It should not effect the PPPM_disp accuracy.
-W: Reducing PPPM_disp Dispersion order b/c stencil extends beyond neighbor processor
+U: Reducing PPPM_disp Dispersion order b/c stencil extends beyond neighbor processor
LAMMPS is attempting this in order to allow the simulation
to run. It should not effect the PPPM_disp accuracy.
-E: PPPM_disp Coulomb grid is too large
+U: PPPM_disp Coulomb grid is too large
The global PPPM_disp grid for Coulomb interactions is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 16384. You likely need to decrease the
requested precision.
-E: PPPM_grid Dispersion grid is too large
+U: PPPM_grid Dispersion grid is too large
One of the PPPM_disp grids for Dispersion interactions is larger than OFFSET in one or more dimensions.
OFFSET is currently set to 16384. You likely need to decrease the
requested precision.
-E: Coulomb PPPM_disp order has been reduced to 0
+U: Coulomb PPPM_disp order has been reduced to 0
LAMMPS has attempted to reduce the PPPM_disp coulomb order to enable the simulation
to run, but can reduce the order no further. Try increasing the
accuracy of PPPM_disp coulomb by reducing the tolerance size, thus inducing a
larger PPPM_disp coulomb grid.
-E: Dispersion PPPM_disp order has been reduced to 0
+U: Dispersion PPPM_disp order has been reduced to 0
LAMMPS has attempted to reduce the PPPM_disp dispersion order to enable the simulation
to run, but can reduce the order no further. Try increasing the
accuracy of PPPM_disp dispersion by reducing the tolerance size, thus inducing a
larger PPPM_disp dispersion grid.
-E: Cannot compute PPPM_disp g_ewald
+U: Cannot compute PPPM_disp g_ewald
LAMMPS failed to compute a valid approximation for the PPPM_disp g_ewald
factor that partitions the computation between real space and k-space
for Coulomb interactions.
-E: Cannot compute initial g_ewald_disp
-
-LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
-factor that partitions the computation between real space and k-space
-for Disptersion interactions.
-
-E: Cannot compute final g_ewald_disp
+U: Cannot compute final g_ewald_disp
LAMMPS failed to compute a final value for the PPPM_disp g_ewald_6
factor that partitions the computation between real space and k-space
for Disptersion interactions.
-E: Out of range atoms - cannot compute PPPM_disp
+U: Out of range atoms - cannot compute PPPM_disp
One or more atoms are attempting to map their charge to a PPPM_disp grid
point that is not owned by a processor. This is likely for one of two
diff --git a/src/KSPACE/pppm_disp_tip4p.h b/src/KSPACE/pppm_disp_tip4p.h
index 65ddac810d..9acdfb0020 100755
--- a/src/KSPACE/pppm_disp_tip4p.h
+++ b/src/KSPACE/pppm_disp_tip4p.h
@@ -50,7 +50,7 @@ class PPPMDispTIP4P : public PPPMDisp {
/* ERROR/WARNING messages:
-E: Kspace style pppm/tip4p requires newton on
+E: Kspace style pppm/disp/tip4p requires newton on
UNDOCUMENTED
@@ -80,4 +80,8 @@ E: TIP4P hydrogen has incorrect atom type
The TIP4P pairwise computation found an H atom whose type does not
agree with the specified H type.
+U: Kspace style pppm/tip4p requires newton on
+
+UNDOCUMENTED
+
*/
diff --git a/src/KSPACE/pppm_old.h b/src/KSPACE/pppm_old.h
index 6fb72309b3..33bb705eed 100644
--- a/src/KSPACE/pppm_old.h
+++ b/src/KSPACE/pppm_old.h
@@ -165,3 +165,86 @@ class PPPMOld : public KSpace {
#endif
#endif
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Cannot (yet) use PPPM with triclinic box
+
+UNDOCUMENTED
+
+E: Cannot use PPPM with 2d simulation
+
+UNDOCUMENTED
+
+E: Kspace style requires atom attribute q
+
+UNDOCUMENTED
+
+E: Cannot use nonperiodic boundaries with PPPM
+
+UNDOCUMENTED
+
+E: Incorrect boundaries with slab PPPM
+
+UNDOCUMENTED
+
+E: PPPM order cannot be < 2 or > than %d
+
+UNDOCUMENTED
+
+E: KSpace style is incompatible with Pair style
+
+UNDOCUMENTED
+
+E: Bond and angle potentials must be defined for TIP4P
+
+UNDOCUMENTED
+
+E: Bad TIP4P angle type for PPPM/TIP4P
+
+UNDOCUMENTED
+
+E: Bad TIP4P bond type for PPPM/TIP4P
+
+UNDOCUMENTED
+
+E: Cannot use kspace solver on system with no charge
+
+UNDOCUMENTED
+
+W: System is not charge neutral, net charge = %g
+
+UNDOCUMENTED
+
+W: Reducing PPPM order b/c stencil extends beyond neighbor processor
+
+UNDOCUMENTED
+
+E: PPPM grid is too large
+
+UNDOCUMENTED
+
+E: PPPM order has been reduced to 0
+
+UNDOCUMENTED
+
+E: KSpace accuracy must be > 0
+
+UNDOCUMENTED
+
+E: Cannot compute PPPM G
+
+UNDOCUMENTED
+
+E: Out of range atoms - cannot compute PPPM
+
+UNDOCUMENTED
+
+E: Cannot (yet) use K-space slab correction with compute group/group
+
+UNDOCUMENTED
+
+*/
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index 30c374b758..2e9b147a29 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -119,14 +119,25 @@ 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 atom type in fix GCMC command
+E: Fix GCMC region does not support a bounding box
-The atom type specified in the GCMC command does not exist.
+UNDOCUMENTED
-E: Cannot do GCMC on atoms in atom_modify first group
+E: Fix GCMC region cannot be dynamic
-This is a restriction due to the way atoms are organized in a list to
-enable the atom_modify first command.
+UNDOCUMENTED
+
+E: Fix GCMC region extends outside simulation box
+
+UNDOCUMENTED
+
+E: Region ID for fix GCMC does not exist
+
+UNDOCUMENTED
+
+E: Invalid atom type in fix GCMC command
+
+The atom type specified in the GCMC command does not exist.
E: Fix GCMC cannot exchange individual atoms belonging to a molecule
@@ -141,42 +152,41 @@ been set to non-zero positive values by the user. This is an error since
all atoms in the fix GCMC group are eligible for deletion, rotation, and
translation and therefore must have valid molecule ids.
-E: Cannot use fix GCMC in a 2d simulation
-
-Fix GCMC is set up to run in 3d only. No 2d simulations with fix GCMC
-are allowed.
-
-E: Cannot use fix GCMC with a triclinic box
-
-Fix GCMC is set up to run with othogonal boxes only. Simulations with
-triclinic boxes and fix GCMC are not allowed.
-
E: Fix GCMC molecule command requires that atoms have molecule attributes
Should not choose the GCMC molecule feature if no molecules are being
simulated. The general molecule flag is off, but GCMC's molecule flag
is on.
-E: Fix GCMC could not find any atoms in the user-supplied template molecule
-
-When using the molecule option with fix GCMC, the user must supply a
-template molecule in the usual LAMMPS data file with its molecule id
-specified in the fix GCMC command as the "type" of the exchanged gas.
-
E: Fix GCMC incompatible with given pair_style
Some pair_styles do not provide single-atom energies, which are needed
by fix GCMC.
-E: Fix GCMC incorrect number of atoms per molecule
+E: Cannot use fix GCMC in a 2d simulation
-The number of atoms in each gas molecule was not computed correctly.
+Fix GCMC is set up to run in 3d only. No 2d simulations with fix GCMC
+are allowed.
+
+E: Cannot use fix GCMC with a triclinic box
+
+Fix GCMC is set up to run with othogonal boxes only. Simulations with
+triclinic boxes and fix GCMC are not allowed.
+
+E: Could not find fix group ID
+
+UNDOCUMENTED
E: Illegal fix GCMC gas mass <= 0
The computed mass of the designated gas molecule or atom type was less
than or equal to zero.
+E: Cannot do GCMC on atoms in atom_modify first group
+
+This is a restriction due to the way atoms are organized in a list to
+enable the atom_modify first command.
+
E: Fix GCMC ran out of available molecule IDs
This is a code limitation where more than MAXSMALLINT (usually around
@@ -184,13 +194,23 @@ two billion) molecules have been created. The code needs to be
modified to either allow molecule ID recycling or use bigger ints for
molecule IDs. A work-around is to run shorter simulations.
-W: Fix GCMC fix group should be all
+E: Fix GCMC could not find any atoms in the user-supplied template molecule
+
+When using the molecule option with fix GCMC, the user must supply a
+template molecule in the usual LAMMPS data file with its molecule id
+specified in the fix GCMC command as the "type" of the exchanged gas.
+
+E: Fix GCMC incorrect number of atoms per molecule
+
+The number of atoms in each gas molecule was not computed correctly.
+
+U: Fix GCMC fix group should be all
Fix GCMC will ignore the fix group specified by the user. User should
set the fix group to "all". Fix GCMC will overwrite the user-specified
fix group with a group consisting of all GCMC gas atoms.
-E: Fix GCMC region does not support a bounding box
+U: Fix GCMC region does not support a bounding box
Not all regions represent bounded volumes. You cannot use
such a region with the fix GCMC command.
@@ -205,6 +225,8 @@ Self-explanatory.
E: Region ID for fix GCMC does not exist
-Self-explanatory.
+Self-explanatory.
+
+
*/
diff --git a/src/MOLECULE/angle_hybrid.h b/src/MOLECULE/angle_hybrid.h
index 7fd7d7af2e..cd14178d88 100644
--- a/src/MOLECULE/angle_hybrid.h
+++ b/src/MOLECULE/angle_hybrid.h
@@ -66,7 +66,7 @@ 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: Angle style hybrid cannot use same pair style twice
+E: Angle style hybrid cannot use same angle style twice
Self-explanatory.
diff --git a/src/MOLECULE/dihedral_hybrid.h b/src/MOLECULE/dihedral_hybrid.h
index c847dd2e9c..1526415c41 100644
--- a/src/MOLECULE/dihedral_hybrid.h
+++ b/src/MOLECULE/dihedral_hybrid.h
@@ -58,6 +58,12 @@ class DihedralHybrid : public Dihedral {
/* 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: Dihedral style hybrid cannot use same dihedral style twice
Self-explanatory.
diff --git a/src/MOLECULE/improper_hybrid.h b/src/MOLECULE/improper_hybrid.h
index a54eb6fe5c..f89b19e8fe 100644
--- a/src/MOLECULE/improper_hybrid.h
+++ b/src/MOLECULE/improper_hybrid.h
@@ -57,6 +57,10 @@ class ImproperHybrid : public Improper {
/* ERROR/WARNING messages:
+E: Illegal ... command
+
+UNDOCUMENTED
+
E: Improper style hybrid cannot use same improper style twice
Self-explanatory.
diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h
index fa6c5a653f..2ebcce4839 100644
--- a/src/RIGID/fix_rigid.h
+++ b/src/RIGID/fix_rigid.h
@@ -176,6 +176,10 @@ E: Fix rigid langevin period must be > 0.0
Self-explanatory.
+E: Fix rigid nvt/npt/nph dilate group ID does not exist
+
+UNDOCUMENTED
+
E: One or zero atoms in rigid body
Any rigid body defined by the fix rigid command must contain 2 or more
diff --git a/src/RIGID/fix_rigid_nh.h b/src/RIGID/fix_rigid_nh.h
index a348c92aae..f19efc65f5 100644
--- a/src/RIGID/fix_rigid_nh.h
+++ b/src/RIGID/fix_rigid_nh.h
@@ -102,24 +102,14 @@ inline double FixRigidNH::maclaurin_series(double x)
/* 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 rigid npt/nph period must be > 0.0
-E: Target temperature for fix rigid nvt/npt cannot be 0.0
-
-Self-explanatory.
+UNDOCUMENTED
E: Invalid fix rigid npt/nph command for a 2d simulation
Cannot control z dimension in a 2d model.
-E: Fix rigid npt/nph dilate group ID does not exist
-
-Self-explanatory.
-
E: Invalid fix rigid npt/nph command pressure settings
If multiple dimensions are coupled, those dimensions must be
@@ -138,17 +128,31 @@ E: Fix rigid nvt/npt/nph damping parameters must be > 0.0
Self-explanatory.
+E: Fix rigid npt/nph dilate group ID does not exist
+
+Self-explanatory.
+
+E: Temp ID for fix rigid npt/nph does not exist
+
+UNDOCUMENTED
+
+E: fix rigid npt/nph does not yet allow triclinic box
+
+UNDOCUMENTED
+
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: Temperature ID for fix rigid npt/nph does not exist
+E: Press ID for fix rigid npt/nph does not exist
-Self-explanatory.
+UNDOCUMENTED
-E: Pressure ID for fix rigid npt/nph does not exist
+E: Illegal ... command
-Self-explanatory.
+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: Could not find fix_modify temperature ID
@@ -175,4 +179,16 @@ 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.h b/src/RIGID/fix_rigid_nph.h
index 5184952a29..49e9ab97a3 100644
--- a/src/RIGID/fix_rigid_nph.h
+++ b/src/RIGID/fix_rigid_nph.h
@@ -35,3 +35,19 @@ class FixRigidNPH : public FixRigidNH {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Pressure control must be used with fix nph
+
+UNDOCUMENTED
+
+E: Temperature control must not be used with fix nph
+
+UNDOCUMENTED
+
+E: Target pressure for fix rigid/nph cannot be 0.0
+
+UNDOCUMENTED
+
+*/
diff --git a/src/RIGID/fix_rigid_npt.h b/src/RIGID/fix_rigid_npt.h
index 044a685437..f729552486 100644
--- a/src/RIGID/fix_rigid_npt.h
+++ b/src/RIGID/fix_rigid_npt.h
@@ -35,3 +35,31 @@ class FixRigidNPT : public FixRigidNH {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Did not set temp or press for fix rigid/npt
+
+UNDOCUMENTED
+
+E: Target temperature for fix rigid/npt cannot be 0.0
+
+UNDOCUMENTED
+
+E: Target pressure for fix rigid/npt cannot be 0.0
+
+UNDOCUMENTED
+
+E: Fix rigid/npt period must be > 0.0
+
+UNDOCUMENTED
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Fix_modify order must be 3 or 5
+
+UNDOCUMENTED
+
+*/
diff --git a/src/RIGID/fix_rigid_nvt.h b/src/RIGID/fix_rigid_nvt.h
index 337de6d9ed..7248cf96d1 100644
--- a/src/RIGID/fix_rigid_nvt.h
+++ b/src/RIGID/fix_rigid_nvt.h
@@ -34,3 +34,27 @@ class FixRigidNVT : public FixRigidNH {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Did not set temp for fix rigid/nvt
+
+UNDOCUMENTED
+
+E: Target temperature for fix rigid/nvt cannot be 0.0
+
+UNDOCUMENTED
+
+E: Fix rigid/nvt period must be > 0.0
+
+UNDOCUMENTED
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Fix_modify order must be 3 or 5
+
+UNDOCUMENTED
+
+*/
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index 237b3f173b..abf3bcd0f9 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -172,40 +172,18 @@ 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 rigid molecule requires atom attribute molecule
+E: Fix rigid/small langevin period must be > 0.0
-Self-explanatory.
-
-E: Could not find fix rigid group ID
-
-A group ID used in the fix rigid command does not exist.
+UNDOCUMENTED
-E: One or more atoms belong to multiple rigid bodies
+E: Fix rigid/small requires atom attribute molecule
-Two or more rigid bodies defined by the fix rigid command cannot
-contain the same atom.
+UNDOCUMENTED
E: No rigid bodies defined
The fix specification did not end up defining any rigid bodies.
-E: Fix rigid z force cannot be on for 2d simulation
-
-Self-explanatory.
-
-E: Fix rigid xy torque cannot be on for 2d simulation
-
-Self-explanatory.
-
-E: Fix rigid langevin period must be > 0.0
-
-Self-explanatory.
-
-E: One or zero atoms in rigid body
-
-Any rigid body defined by the fix rigid command must contain 2 or more
-atoms.
-
W: More than one fix rigid
It is not efficient to use fix rigid more than once.
@@ -223,9 +201,9 @@ the atoms in one or more rigid bodies, so the change in
degrees-of-freedom for the atoms in those partial rigid bodies will
not be accounted for.
-E: Fix rigid atom has non-zero image flag in a non-periodic dimension
+E: Fix rigid/small atom has non-zero image flag in a non-periodic dimension
-You cannot set image flags for non-periodic dimensions.
+UNDOCUMENTED
E: Insufficient Jacobi rotations for rigid body
@@ -236,19 +214,105 @@ E: Fix rigid: Bad principal moments
The principal moments of inertia computed for a rigid body
are not within the required tolerances.
-E: Cannot open fix rigid infile %s
+E: Rigid body atoms %d %d missing on proc %d at step %ld
+
+UNDOCUMENTED
+
+E: BAD AAA
+
+UNDOCUMENTED
+
+E: BAD BBB
+
+UNDOCUMENTED
+
+E: BAD CCC
+
+UNDOCUMENTED
+
+E: BAD DDD
+
+UNDOCUMENTED
+
+E: BAD EEE
+
+UNDOCUMENTED
+
+E: BAD FFF
+
+UNDOCUMENTED
+
+E: BAD GGG
+
+UNDOCUMENTED
+
+E: BAD HHH
+
+UNDOCUMENTED
+
+E: BAD III
+
+UNDOCUMENTED
+
+E: BAD JJJ
+
+UNDOCUMENTED
+
+E: BAD KKK
+
+UNDOCUMENTED
+
+E: BAD LLL
+
+UNDOCUMENTED
+
+U: Fix rigid molecule requires atom attribute molecule
+
+Self-explanatory.
+
+U: Could not find fix rigid group ID
+
+A group ID used in the fix rigid command does not exist.
+
+U: One or more atoms belong to multiple rigid bodies
+
+Two or more rigid bodies defined by the fix rigid command cannot
+contain the same atom.
+
+U: Fix rigid z force cannot be on for 2d simulation
+
+Self-explanatory.
+
+U: Fix rigid xy torque cannot be on for 2d simulation
+
+Self-explanatory.
+
+U: Fix rigid langevin period must be > 0.0
+
+Self-explanatory.
+
+U: One or zero atoms in rigid body
+
+Any rigid body defined by the fix rigid command must contain 2 or more
+atoms.
+
+U: Fix rigid atom has non-zero image flag in a non-periodic dimension
+
+You cannot set image flags for non-periodic dimensions.
+
+U: Cannot open fix rigid infile %s
UNDOCUMENTED
-E: Unexpected end of fix rigid file
+U: Unexpected end of fix rigid file
UNDOCUMENTED
-E: Incorrect rigid body format in fix rigid file
+U: Incorrect rigid body format in fix rigid file
UNDOCUMENTED
-E: Invalid rigid body ID in fix rigid file
+U: Invalid rigid body ID in fix rigid file
UNDOCUMENTED
diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h
index 5b374c9c87..7f66703503 100644
--- a/src/SHOCK/fix_append_atoms.h
+++ b/src/SHOCK/fix_append_atoms.h
@@ -64,6 +64,10 @@ 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: Fix append/atoms requires a lattice be defined
+
+UNDOCUMENTED
+
E: Only zhi currently implemented for fix append/atoms
Self-explanatory.
@@ -78,6 +82,10 @@ E: Bad fix ID in fix append/atoms command
The value of the fix_id for keyword spatial must start with the suffix
f_.
+E: Must define lattice to append/atoms
+
+A lattice must be defined before using this fix.
+
E: Cannot use append/atoms in periodic dimension
The boundary style of the face where atoms are added can not be of
@@ -96,8 +104,4 @@ E: Fix ID for fix ave/spatial does not exist
Self-explanatory.
-E: Must define lattice to append/atoms
-
-A lattice must be defined before using this fix.
-
*/
diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h
index 93faa4ba15..4498a49964 100644
--- a/src/SRD/fix_srd.h
+++ b/src/SRD/fix_srd.h
@@ -340,6 +340,10 @@ 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.
+W: SRD particle %d started inside big particle %d on step %ld bounce %d
+
+UNDOCUMENTED
+
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.h b/src/VORONOI/compute_voronoi_atom.h
index d285860e6c..7a8d267bd8 100644
--- a/src/VORONOI/compute_voronoi_atom.h
+++ b/src/VORONOI/compute_voronoi_atom.h
@@ -50,4 +50,12 @@ 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
+
+This is a current restriction of this command.
+
+W: More than one compute voronoi/atom command
+
+It is not efficient to use compute voronoi/atom more than once.
+
*/
diff --git a/src/atom.h b/src/atom.h
index 03c9a4c47b..375417942f 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -291,6 +291,11 @@ E: Invalid atom ID in Bonus section of data file
Atom IDs must be positive integers and within range of defined
atoms.
+E: Invalid atom ID in Bodies section of data file
+
+Atom IDs must be positive integers and within range of defined
+atoms.
+
E: Invalid atom ID in Bonds section of data file
Atom IDs must be positive integers and within range of defined
diff --git a/src/atom_vec.h b/src/atom_vec.h
index 58e215120a..60af5a8a96 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -103,6 +103,10 @@ class AtomVec : protected Pointers {
/* ERROR/WARNING messages:
+E: Invalid atom_style command
+
+Self-explanatory.
+
E: USER-CUDA package requires a cuda enabled atom_style
Self-explanatory.
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
index da4bc6d6af..7bc8201be7 100644
--- a/src/atom_vec_body.h
+++ b/src/atom_vec_body.h
@@ -112,9 +112,17 @@ class AtomVecBody : public AtomVec {
/* ERROR/WARNING messages:
-E: Atom_style tri can only be used in 3d simulations
+E: Internal error in atom_style body
-Self-explanatory.
+This error should not occur. Contact the developers.
+
+E: Invalid atom_style body command
+
+No body style argument was provided.
+
+E: Invalid body style
+
+The choice of body style is unknown.
E: Per-processor system is too big
@@ -133,22 +141,8 @@ E: Invalid density in Atoms section of data file
Density value cannot be <= 0.0.
-E: Assigning tri parameters to non-tri atom
+E: Assigning body parameters to non-body atom
Self-explanatory.
-E: Invalid shape in Triangles section of data file
-
-Two or more of the triangle corners are duplicate points.
-
-E: Inconsistent triangle in data file
-
-The centroid of the triangle as defined by the corner points is not
-the atom coordinate.
-
-E: Insufficient Jacobi rotations for triangle
-
-The calculation of the intertia tensor of the triangle failed. This
-should not happen if it is a reasonably shaped triangle.
-
*/
diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h
index df3d410efc..cd170de6bd 100644
--- a/src/atom_vec_hybrid.h
+++ b/src/atom_vec_hybrid.h
@@ -82,17 +82,11 @@ class AtomVecHybrid : public AtomVec {
/* 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: Atom style hybrid cannot use same atom style twice
+E: Atom style hybrid cannot have hybrid as an argument
Self-explanatory.
-E: Atom style hybrid cannot have hybrid as an argument
+E: Atom style hybrid cannot use same atom style twice
Self-explanatory.
diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h
index 3dd060dfd4..39f60309a7 100644
--- a/src/bond_hybrid.h
+++ b/src/bond_hybrid.h
@@ -68,7 +68,7 @@ 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: Bond style hybrid cannot use same pair style twice
+E: Bond style hybrid cannot use same bond style twice
Self-explanatory.
diff --git a/src/comm.h b/src/comm.h
index fe0ccc2727..0c6ed77ad8 100644
--- a/src/comm.h
+++ b/src/comm.h
@@ -133,6 +133,11 @@ class Comm : protected Pointers {
/* ERROR/WARNING messages:
+W: OMP_NUM_THREADS environment is not set.
+
+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
diff --git a/src/compute_contact_atom.h b/src/compute_contact_atom.h
index c602131544..e6e78fafd4 100644
--- a/src/compute_contact_atom.h
+++ b/src/compute_contact_atom.h
@@ -54,6 +54,10 @@ 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: Compute contact/atom requires atom style sphere
+
+Self-explanatory.
+
E: Compute contact/atom requires a pair style be defined
Self-explantory.
diff --git a/src/compute_erotate_sphere_atom.h b/src/compute_erotate_sphere_atom.h
index b7c775ae11..166e0d2153 100644
--- a/src/compute_erotate_sphere_atom.h
+++ b/src/compute_erotate_sphere_atom.h
@@ -51,7 +51,11 @@ 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 erorate/sphere/atom
+E: Compute erotate/sphere/atom requires atom style sphere
+
+Self-explanatory.
+
+W: More than one compute erotate/sphere/atom
It is not efficient to use compute erorate/sphere/atom more than once.
diff --git a/src/compute_inertia_molecule.h b/src/compute_inertia_molecule.h
index de510de963..80657108e7 100644
--- a/src/compute_inertia_molecule.h
+++ b/src/compute_inertia_molecule.h
@@ -54,11 +54,11 @@ 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 com/molecule requires molecular atom style
+E: Compute inertia/molecule requires molecular atom style
Self-explanatory.
-E: Molecule count changed in compute com/molecule
+E: Molecule count changed in compute inertia/molecule
Number of molecules must remain constant over time.
diff --git a/src/displace_atoms.h b/src/displace_atoms.h
index cfab30cec8..11906f9aea 100644
--- a/src/displace_atoms.h
+++ b/src/displace_atoms.h
@@ -67,6 +67,14 @@ E: Use of displace_atoms with undefined lattice
Must use lattice command with displace_atoms command if units option
is set to lattice.
+E: Invalid displace_atoms rotate axis for 2d
+
+Axis must be in z direction.
+
+E: Zero length rotation vector with displace_atoms
+
+Self-explanatory.
+
W: Lost atoms via displace_atoms: original %ld current %ld
The command options you have used caused atoms to be lost.
diff --git a/src/domain.h b/src/domain.h
index 94c80540a8..3044c9dbe2 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -159,20 +159,50 @@ E: Triclinic box skew is too large
The displacement in a skewed direction must be less than half the box
length in that dimension. E.g. the xy tilt must be between -half and
-+half of the x box length. This constraint can be relaxed by increasing
-the value of DELTATILT defined in domain.cpp.
++half of the x box length. This constraint can be relaxed by using
+the box tilt command.
+
+W: Triclinic box skew is large
+
+The displacement in a skewed direction is normally required to be less
+than half the box length in that dimension. E.g. the xy tilt must be
+between -half and +half of the x box length. You have relaxed the
+constraint using the box tilt command, but the warning means that a
+LAMMPS simulation may be inefficient as a result.
E: Illegal simulation box
The lower bound of the simulation box is greater than the upper bound.
+E: Bond atom missing in image check
+
+The 2nd atom in a particular bond is missing on this processor.
+Typically this is because the pairwise cutoff is set too short or the
+bond has blown apart and an atom is too far away.
+
+W: Inconsistent image flags
+
+The image flags for a pair on bonded atoms appear to be inconsistent.
+Inconstent means that when the coordinates of the two atoms
+are unwrapped using the image flags, the two atoms are far apart.
+Specifically they are further apart than half a periodic box length.
+Or they are more than a box length apart in a non-periodic dimension.
+This is usually due to the initial data file not having correct
+image flags for the 2 atoms in a bond that straddles a periodic
+boundary. They should be different by 1 in that case.
+
+This is a warning because inconsistent image flags will not cause
+problems for dynamics or most LAMMPS simulations. However they can
+cause problems when such atoms are used with the fix rigid or
+replicate commands.
+
E: Bond atom missing in box size check
The 2nd atoms needed to compute a particular bond is missing on this
processor. Typically this is because the pairwise cutoff is set too
short or the bond has blown apart and an atom is too far away.
-E: Bond/angle/dihedral extent > half of periodic box length
+W: Bond/angle/dihedral extent > half of periodic box length
This is a restriction because LAMMPS can be confused about which image
of an atom in the bonded interaction is the correct one to use.
diff --git a/src/dump_custom.h b/src/dump_custom.h
index 00b5bb4dab..679331078c 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -183,6 +183,11 @@ E: Invalid attribute in dump custom command
Self-explantory.
+E: Dump_modify format string is too short
+
+There are more fields to be dumped in a line of output than
+your format string specifies.
+
E: Could not find dump custom compute ID
The compute ID needed by dump custom to compute a per-atom quantity
diff --git a/src/fix_adapt.h b/src/fix_adapt.h
index 49a51c22df..f813e38457 100644
--- a/src/fix_adapt.h
+++ b/src/fix_adapt.h
@@ -100,7 +100,11 @@ E: Fix adapt requires atom attribute diameter
The atom style being used does not specify an atom diameter.
-E: Fix adapt requires atom attribute charge
+E: Fix adapt requires atom attribute charge
+
+UNDOCUMENTED
+
+U: Fix adapt requires atom attribute charge
The atom style being used does not specify an atom charge.
diff --git a/src/fix_balance.h b/src/fix_balance.h
index 7972bd4ed7..a1e52ef32e 100644
--- a/src/fix_balance.h
+++ b/src/fix_balance.h
@@ -84,7 +84,7 @@ E: Cannot open fix balance output file
Self-explanatory.
-E: Cannot yet use fix balance with PPPM
+U: Cannot yet use fix balance with PPPM
This is a current limitation of LAMMPS.
diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h
index fb5e00b65a..278c5eea3e 100644
--- a/src/fix_box_relax.h
+++ b/src/fix_box_relax.h
@@ -125,11 +125,9 @@ When specifying an off-diagonal pressure component, the 2nd of the two
dimensions must be periodic. E.g. if the xy component is specified,
then the y dimension must be periodic.
-E: Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension"
+E: Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension
-When specifying scaling on a tilt factor component, the 2nd of the two
-dimensions must be periodic. E.g. if the xy component is specified,
-then the y dimension must be periodic.
+UNDOCUMENTED
E: Cannot use fix box/relax with both relaxation and scaling on a tilt factor
@@ -193,4 +191,10 @@ E: Fix_modify pressure ID does not compute pressure
The compute ID assigned to the fix must compute pressure.
+U: Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension"
+
+When specifying scaling on a tilt factor component, the 2nd of the two
+dimensions must be periodic. E.g. if the xy component is specified,
+then the y dimension must be periodic.
+
*/
diff --git a/src/fix_heat.h b/src/fix_heat.h
index 1149edfab2..42db8e4042 100644
--- a/src/fix_heat.h
+++ b/src/fix_heat.h
@@ -65,6 +65,14 @@ E: Region ID for fix heat does not exist
Self-explanatory.
+E: Variable name for fix heat does not exist
+
+UNDOCUMENTED
+
+E: Variable for fix heat is invalid style
+
+UNDOCUMENTED
+
E: Fix heat group has no atoms
Self-explanatory.
@@ -74,4 +82,8 @@ E: Fix heat kinetic energy went negative
This will cause the velocity rescaling about to be performed by fix
heat to be invalid.
+E: Fix heat kinetic energy of an atom went negative
+
+UNDOCUMENTED
+
*/
diff --git a/src/fix_langevin.h b/src/fix_langevin.h
index 69c144ce7b..2c85db55c2 100644
--- a/src/fix_langevin.h
+++ b/src/fix_langevin.h
@@ -85,11 +85,11 @@ E: Fix langevin period must be > 0.0
The time window for temperature relaxation must be > 0
-E: Fix langevin angmom requires atom style ellipsoid
+E: Fix langevin omega requires atom style sphere
Self-explanatory.
-E: Fix langevin omega requires atom style sphere
+E: Fix langevin angmom requires atom style ellipsoid
Self-explanatory.
diff --git a/src/fix_move.h b/src/fix_move.h
index 8c3b093ed0..80257c3aa4 100644
--- a/src/fix_move.h
+++ b/src/fix_move.h
@@ -112,9 +112,9 @@ E: Use of fix move with undefined lattice
Must use lattice command with fix move command if units option is
set to lattice.
-E: Fix move cannot have 0 length rotation vector
+E: Zero length rotation vector with fix move
-Self-explanatory.
+UNDOCUMENTED
E: Variable name for fix move does not exist
@@ -132,4 +132,8 @@ E: Resetting timestep is not allowed with fix move
This is because fix move is moving atoms based on elapsed time.
+U: Fix move cannot have 0 length rotation vector
+
+Self-explanatory.
+
*/
diff --git a/src/fix_wall.h b/src/fix_wall.h
index eee3cf6025..2def697522 100644
--- a/src/fix_wall.h
+++ b/src/fix_wall.h
@@ -78,11 +78,11 @@ E: Fix wall cutoff <= 0.0
Self-explanatory.
-E: Cannot use fix wall in periodic dimension
+E: Cannot use fix wall zlo/zhi for a 2d simulation
Self-explanatory.
-E: Cannot use fix wall zlo/zhi for a 2d simulation
+E: Cannot use fix wall in periodic dimension
Self-explanatory.
@@ -99,4 +99,8 @@ E: Variable for fix wall is invalid style
Only equal-style variables can be used.
+E: Variable evaluation in fix wall gave bad value
+
+UNDOCUMENTED
+
*/
diff --git a/src/group.h b/src/group.h
index 6cb64a902d..a5b4a954ef 100644
--- a/src/group.h
+++ b/src/group.h
@@ -116,6 +116,14 @@ E: Group region ID does not exist
A region ID used in the group command does not exist.
+E: Variable name for group does not exist
+
+UNDOCUMENTED
+
+E: Variable for group is invalid style
+
+UNDOCUMENTED
+
E: Group ID does not exist
A group ID used in the group command does not exist.
diff --git a/src/input.h b/src/input.h
index 36e6c0c0dd..d218b902cf 100644
--- a/src/input.h
+++ b/src/input.h
@@ -130,10 +130,6 @@ E: Label wasn't found in input script
Self-explanatory.
-E: Input line too long: %s
-
-This is a hard (very large) limit defined in the input.cpp file.
-
E: Unknown command: %s
The command is not known to LAMMPS. Check the input script.
@@ -165,10 +161,6 @@ E: Substitution for illegal variable
Input script line contained a variable that could not be substituted
for.
-E: Input line too long after variable substitution
-
-This is a hard (very large) limit defined in the input.cpp file.
-
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@@ -226,6 +218,10 @@ E: Boundary command after simulation box is defined
The boundary command cannot be used after a read_data, read_restart,
or create_box command.
+E: Box command after simulation box is defined
+
+UNDOCUMENTED
+
E: Dihedral_coeff command before simulation box is defined
The dihedral_coeff command cannot be used before a read_data,
@@ -328,4 +324,12 @@ 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: Input line too long: %s
+
+This is a hard (very large) limit defined in the input.cpp file.
+
+U: Input line too long after variable substitution
+
+This is a hard (very large) limit defined in the input.cpp file.
+
*/
diff --git a/src/kspace.h b/src/kspace.h
index 97be5d8262..dc2d847717 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -156,6 +156,19 @@ class KSpace : protected Pointers {
/* ERROR/WARNING messages:
+E: KSpace solver requires a pair style
+
+UNDOCUMENTED
+
+E: KSpace style is incompatible with Pair style
+
+UNDOCUMENTED
+
+W: For better accuracy use 'pair_modify table 0'
+
+The user-specified force accuracy cannot be achieved unless the table
+feature is disabled by using 'pair_modify table 0'.
+
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
@@ -171,9 +184,4 @@ W: Kspace_modify slab param < 2.0 may cause unphysical behavior
The kspace_modify slab parameter should be larger to insure periodic
grids padded with empty space do not overlap.
-W: For better accuracy use 'pair_modify table 0'
-
-The user-specified force accuracy cannot be achieved unless the table
-feature is disabled by using 'pair_modify table 0'.
-
*/
diff --git a/src/lammps.h b/src/lammps.h
index 9809dc508e..18cc21f5da 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -145,13 +145,13 @@ E: Small, tag, big integers are not sized correctly
See description of these 3 data types in src/lmptype.h.
-E: 64-bit atom IDs are not yet supported
-
-See description of this data type in src/lmptype.h.
-
E: Cannot use -cuda on without USER-CUDA installed
The USER-CUDA package must be installed via "make yes-user-cuda"
before LAMMPS is built.
+U: 64-bit atom IDs are not yet supported
+
+See description of this data type in src/lmptype.h.
+
*/
diff --git a/src/library.h b/src/library.h
index b807f9a048..f0666b3547 100644
--- a/src/library.h
+++ b/src/library.h
@@ -47,4 +47,12 @@ void lammps_scatter_atoms(void *, char *, int, int, void *);
/* ERROR/WARNING messages:
+W: Library error in lammps_gather_atoms
+
+UNDOCUMENTED
+
+W: Library error in lammps_scatter_atoms
+
+UNDOCUMENTED
+
*/
diff --git a/src/neigh_bond.h b/src/neigh_bond.h
index e3afc32b4e..eddd57bc54 100644
--- a/src/neigh_bond.h
+++ b/src/neigh_bond.h
@@ -19,6 +19,10 @@ The 2nd atom needed to compute a particular bond is missing on this
processor. Typically this is because the pairwise cutoff is set too
short or the bond has blown apart and an atom is too far away.
+E: Bond extent > half of periodic box length
+
+UNDOCUMENTED
+
E: Angle atoms %d %d %d missing on proc %d at step %ld
One or more of 3 atoms needed to compute a particular angle are
@@ -26,6 +30,10 @@ missing on this processor. Typically this is because the pairwise
cutoff is set too short or the angle has blown apart and an atom is
too far away.
+E: Angle extent > half of periodic box length
+
+UNDOCUMENTED
+
E: Dihedral atoms %d %d %d %d missing on proc %d at step %ld
One or more of 4 atoms needed to compute a particular dihedral are
@@ -33,6 +41,10 @@ missing on this processor. Typically this is because the pairwise
cutoff is set too short or the dihedral has blown apart and an atom is
too far away.
+E: Dihedral/improper extent > half of periodic box length
+
+UNDOCUMENTED
+
E: Improper atoms %d %d %d %d missing on proc %d at step %ld
One or more of 4 atoms needed to compute a particular improper are
diff --git a/src/neighbor.h b/src/neighbor.h
index d480fe3217..d53d806669 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -329,6 +329,10 @@ E: Invalid atom type in neighbor exclusion list
Atom types must range from 1 to Ntypes inclusive.
+W: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies
+
+UNDOCUMENTED
+
E: Neighbor include group not allowed with ghost neighbors
This is a current restriction within LAMMPS.
diff --git a/src/pair.h b/src/pair.h
index 124df7a96f..8d85a0e944 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -236,6 +236,10 @@ 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 requres a KSpace style
+
+UNDOCUMENTED
+
E: Pair style does not support pair_write
The pair style does not have a single() function, so it can
diff --git a/src/pair_coul_dsf.h b/src/pair_coul_dsf.h
index 2403a43a26..6fb5449374 100644
--- a/src/pair_coul_dsf.h
+++ b/src/pair_coul_dsf.h
@@ -55,6 +55,14 @@ class PairCoulDSF : public Pair {
/* ERROR/WARNING messages:
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Incorrect args for pair coefficients
+
+UNDOCUMENTED
+
E: Pair style coul/dsf requires atom attribute q
The atom style defined does not have this attribute.
diff --git a/src/pair_lj_cut_coul_dsf.h b/src/pair_lj_cut_coul_dsf.h
index 665ca88ddc..9e59b54008 100644
--- a/src/pair_lj_cut_coul_dsf.h
+++ b/src/pair_lj_cut_coul_dsf.h
@@ -57,3 +57,19 @@ class PairLJCutCoulDSF : public Pair {
#endif
#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Incorrect args for pair coefficients
+
+UNDOCUMENTED
+
+E: Pair style lj/cut/coul/dsf requires atom attribute q
+
+UNDOCUMENTED
+
+*/
diff --git a/src/read_data.h b/src/read_data.h
index 07bc716d45..868193b6ce 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -137,6 +137,14 @@ E: Must read Atoms before Triangles
The Atoms section of a data file must come before a Triangles section.
+E: Invalid data file section: Bodies
+
+UNDOCUMENTED
+
+E: Must read Atoms before Bodies
+
+UNDOCUMENTED
+
E: Invalid data file section: Bonds
Atom style does not allow bonds.
@@ -309,6 +317,10 @@ E: No triangles allowed with this atom style
Self-explanatory. Check data file.
+E: No bodies allowed with this atom style
+
+UNDOCUMENTED
+
E: System in data file is too big
See the setting for bigint in the src/lmptype.h file.
@@ -355,6 +367,10 @@ E: Invalid atom ID in Atoms section of data file
Atom IDs must be positive integers.
+E: Too many lines in one body in data file - boost MAXBODY
+
+UNDOCUMENTED
+
E: Bonds assigned incorrectly
Bonds read in from the data file were not assigned correctly to atoms.
diff --git a/src/read_dump.h b/src/read_dump.h
index 0ed9ca559f..aa5ad9692c 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -94,6 +94,10 @@ private:
/* ERROR/WARNING messages:
+E: Read_dump command before simulation box is defined
+
+UNDOCUMENTED
+
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
diff --git a/src/region_cylinder.h b/src/region_cylinder.h
index 07c26ca065..8936fe1dec 100644
--- a/src/region_cylinder.h
+++ b/src/region_cylinder.h
@@ -66,4 +66,16 @@ E: Cannot use region INF or EDGE when box does not exist
Regions that extend to the box boundaries can only be used after the
create_box command has been used.
+E: Variable evaluation in region gave bad value
+
+UNDOCUMENTED
+
+E: Variable name for region cylinder does not exist
+
+UNDOCUMENTED
+
+E: Variable for region cylinder is invalid style
+
+UNDOCUMENTED
+
*/
diff --git a/src/region_sphere.h b/src/region_sphere.h
index ed34369221..27ebfb8517 100644
--- a/src/region_sphere.h
+++ b/src/region_sphere.h
@@ -56,4 +56,16 @@ 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: Variable evaluation in region gave bad value
+
+UNDOCUMENTED
+
+E: Variable name for region sphere does not exist
+
+UNDOCUMENTED
+
+E: Variable for region sphere is invalid style
+
+UNDOCUMENTED
+
*/
diff --git a/src/rerun.h b/src/rerun.h
index ae47fe617c..852811c079 100644
--- a/src/rerun.h
+++ b/src/rerun.h
@@ -37,17 +37,17 @@ class Rerun : protected Pointers {
/* ERROR/WARNING messages:
+E: Rerun command before simulation box is defined
+
+The rerun command cannot be used before a read_data, read_restart, or
+create_box 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: Rerun command before simulation box is defined
-
-The rerun command cannot be used before a read_data, read_restart, or
-create_box command.
-
E: Rerun dump file does not contain requested snapshot
Self-explanatory.
diff --git a/src/variable.h b/src/variable.h
index 928d1752a2..98bdb08dad 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -135,6 +135,10 @@ E: Cannot redefine variable as a different style
An equal-style variable can be re-defined but only if it was
originally an equal-style variable.
+E: File variable could not read value
+
+UNDOCUMENTED
+
E: Variable name must be alphanumeric or underscore characters
Self-explanatory.
@@ -219,6 +223,10 @@ E: Invalid variable name in variable formula
Variable name is not recognized.
+E: Variable has circular dependency
+
+UNDOCUMENTED
+
E: Invalid variable evaluation in variable formula
A variable used in a formula could not be evaluated.
@@ -246,6 +254,10 @@ E: Divide by 0 in variable formula
Self-explanatory.
+E: Modulo 0 in variable formula
+
+UNDOCUMENTED
+
E: Power by 0 in variable formula
Self-explanatory.
@@ -331,6 +343,14 @@ E: Grmask function in equal-style variable formula
Grmask is per-atom operation.
+E: Variable ID in variable formula does not exist
+
+UNDOCUMENTED
+
+E: Invalid variable in special function next
+
+UNDOCUMENTED
+
E: Indexed per-atom vector in variable formula without atom map
Accessing a value from an atom vector requires the ability to lookup
@@ -359,4 +379,8 @@ E: Invalid Boolean syntax in if command
Self-explanatory.
+E: Cannot open file variable file %s
+
+UNDOCUMENTED
+
*/
--
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