From 25b928b2762aa5ba28f993ffad64213c0800fe1d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 24 Mar 2015 15:34:07 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13282
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/DIPOLE/pair_lj_long_dipole_long.cpp | 6 +-
src/DIPOLE/pair_lj_long_dipole_long.h | 4 ++
src/GPU/pair_lj_sf_dipole_sf_gpu.h | 6 +-
src/KOKKOS/bond_fene_kokkos.h | 10 +++
src/KOKKOS/dihedral_charmm_kokkos.h | 5 ++
src/KOKKOS/dihedral_opls_kokkos.h | 5 ++
src/KOKKOS/improper_harmonic_kokkos.h | 5 ++
src/KOKKOS/neigh_bond_kokkos.cpp | 4 +-
src/KOKKOS/neigh_bond_kokkos.h | 80 +++++++++++++++++++++++
src/KOKKOS/neighbor_kokkos.h | 6 ++
src/KOKKOS/pair_lj_cut_coul_long_kokkos.h | 14 ++++
src/PYTHON/python.cpp | 2 +-
src/RIGID/fix_rattle.cpp | 4 +-
src/RIGID/fix_rattle.h | 4 ++
src/RIGID/fix_rigid_npt_small.h | 4 --
src/SRD/fix_srd.cpp | 4 +-
src/USER-MISC/fix_ave_spatial_sphere.cpp | 8 ---
src/USER-MISC/fix_ave_spatial_sphere.h | 12 +---
src/XTC/dump_xtc.h | 4 +-
src/fix.h | 1 -
src/fix_ave_atom.cpp | 9 +--
src/fix_ave_atom.h | 11 +---
src/fix_ave_chunk.cpp | 9 +--
src/fix_ave_chunk.h | 10 +--
src/fix_ave_correlate.cpp | 9 +--
src/fix_ave_correlate.h | 11 +---
src/fix_ave_histo.cpp | 9 +--
src/fix_ave_histo.h | 11 +---
src/fix_ave_spatial.cpp | 9 +--
src/fix_ave_spatial.h | 11 +---
src/fix_ave_time.cpp | 9 +--
src/fix_ave_time.h | 11 +---
src/pair.cpp | 2 +-
src/pair.h | 4 +-
src/update.cpp | 3 +-
35 files changed, 179 insertions(+), 137 deletions(-)
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index c1ba7b09bd..0e5a0222c7 100755
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_long_dipole_long.cpp
@@ -251,14 +251,14 @@ void PairLJLongDipoleLong::init_style()
error->all(FLERR,"Pair style requires a KSpace style");
for (i=0; style3[i]&&strcmp(force->kspace_style, style3[i]); ++i);
if (!style3[i])
- error->all(FLERR,"Pair style is incompatible with KSpace style");
+ error->all(FLERR,"Pair style requires use of kspace_style ewald/disp");
}
if (ewald_order&(1<<6)) { // r^-6 kspace
if (force->kspace == NULL)
- error->all(FLERR,"Pair style is incompatible with KSpace style");
+ error->all(FLERR,"Pair style requires a KSpace style");
for (i=0; style6[i]&&strcmp(force->kspace_style, style6[i]); ++i);
if (!style6[i])
- error->all(FLERR,"Pair style is incompatible with KSpace style");
+ error->all(FLERR,"Pair style requires use of kspace_style ewald/disp");
}
if (force->kspace) g_ewald = force->kspace->g_ewald;
}
diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h
index b7a0c38020..f9fa10af11 100755
--- a/src/DIPOLE/pair_lj_long_dipole_long.h
+++ b/src/DIPOLE/pair_lj_long_dipole_long.h
@@ -110,6 +110,10 @@ E: Pair style requires a KSpace style
No kspace style is defined.
+E: Pair style requires use of kspace_style ewald/disp
+
+Self-explanatory.
+
E: Pair style lj/long/dipole/long does not currently support respa
This feature is not yet supported.
diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.h b/src/GPU/pair_lj_sf_dipole_sf_gpu.h
index f29451f52a..ba1b93292c 100755
--- a/src/GPU/pair_lj_sf_dipole_sf_gpu.h
+++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.h
@@ -51,11 +51,11 @@ 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/sf/gpu requires atom attributes q, mu, torque
-The atom style defined does not have this attribute.
+The atom style defined does not one or more of these attributes.
-E: Cannot use newton pair with dipole/cut/gpu pair style
+E: Cannot use newton pair with dipole/sf/gpu pair style
Self-explanatory.
diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h
index fae5a373ab..ff07318042 100755
--- a/src/KOKKOS/bond_fene_kokkos.h
+++ b/src/KOKKOS/bond_fene_kokkos.h
@@ -100,4 +100,14 @@ class BondFENEKokkos : public BondFENE {
/* ERROR/WARNING messages:
+W: FENE bond too long
+
+A FENE bond has stretched dangerously far. It's interaction strength
+will be truncated to attempt to prevent the bond from blowing up.
+
+E: Bad FENE bond
+
+Two atoms in a FENE bond have become so far apart that the bond cannot
+be computed.
+
*/
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h
index 3b8590541d..747799b578 100755
--- a/src/KOKKOS/dihedral_charmm_kokkos.h
+++ b/src/KOKKOS/dihedral_charmm_kokkos.h
@@ -183,4 +183,9 @@ class DihedralCharmmKokkos : public DihedralCharmm {
/* ERROR/WARNING messages:
+W: Dihedral problem
+
+Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry.
+
*/
diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h
index 07432e9ff6..e819b2b92b 100755
--- a/src/KOKKOS/dihedral_opls_kokkos.h
+++ b/src/KOKKOS/dihedral_opls_kokkos.h
@@ -98,4 +98,9 @@ class DihedralOPLSKokkos : public DihedralOPLS {
/* ERROR/WARNING messages:
+W: Dihedral problem
+
+Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry.
+
*/
diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h
index d48eb7b0aa..0696aaeea0 100755
--- a/src/KOKKOS/improper_harmonic_kokkos.h
+++ b/src/KOKKOS/improper_harmonic_kokkos.h
@@ -94,4 +94,9 @@ class ImproperHarmonicKokkos : public ImproperHarmonic {
/* ERROR/WARNING messages:
+W: Dihedral problem
+
+Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry.
+
*/
diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp
index e5c8f4de2f..5157df9970 100755
--- a/src/KOKKOS/neigh_bond_kokkos.cpp
+++ b/src/KOKKOS/neigh_bond_kokkos.cpp
@@ -199,7 +199,7 @@ void NeighBondKokkos<DeviceType>::build_topology_kk()
// don't yet have atom_map_kokkos routines, so move data from host to device
if (atom->map_style != 1)
- error->all(FLERR,"Must use map style array with Kokkos for topology");
+ error->all(FLERR,"Must use atom map style array with Kokkos");
int* map_array_host = atom->get_map_array();
int map_size = atom->get_map_size();
@@ -1281,4 +1281,4 @@ void NeighBondKokkos<DeviceType>::update_domain_variables()
template class NeighBondKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class NeighBondKokkos<LMPHostType>;
-#endif
\ No newline at end of file
+#endif
diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h
index e9c42c5075..2572275849 100755
--- a/src/KOKKOS/neigh_bond_kokkos.h
+++ b/src/KOKKOS/neigh_bond_kokkos.h
@@ -173,4 +173,84 @@ class NeighBondKokkos : protected Pointers {
/* ERROR/WARNING messages:
+E: Must use atom map style array with Kokkos
+
+See the atom_modify map command.
+
+E: Bond atoms missing on proc %d at step %ld
+
+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.
+
+W: Bond atoms missing at step %ld
+
+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: Cannot (yet) use molecular templates with Kokkos
+
+Self-explanatory.
+
+E: Bond extent > half of periodic box length
+
+This error was detected by the neigh_modify check yes setting. It is
+an error because the bond atoms are so far apart it is ambiguous how
+it should be defined.
+
+E: Angle atoms missing on proc %d at step %ld
+
+One or more of 3 atoms needed to compute a particular angle are
+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.
+
+W: Angle atoms missing at step %ld
+
+One or more of 3 atoms needed to compute a particular angle are
+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
+
+This error was detected by the neigh_modify check yes setting. It is
+an error because the angle atoms are so far apart it is ambiguous how
+it should be defined.
+
+E: Dihedral atoms missing on proc %d at step %ld
+
+One or more of 4 atoms needed to compute a particular dihedral are
+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.
+
+W: Dihedral atoms missing at step %ld
+
+One or more of 4 atoms needed to compute a particular dihedral are
+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
+
+This error was detected by the neigh_modify check yes setting. It is
+an error because the dihedral atoms are so far apart it is ambiguous
+how it should be defined.
+
+E: Improper atoms missing on proc %d at step %ld
+
+One or more of 4 atoms needed to compute a particular improper are
+missing on this processor. Typically this is because the pairwise
+cutoff is set too short or the improper has blown apart and an atom is
+too far away.
+
+W: Improper atoms missing at step %ld
+
+One or more of 4 atoms needed to compute a particular improper are
+missing on this processor. Typically this is because the pairwise
+cutoff is set too short or the improper has blown apart and an atom is
+too far away.
+
*/
diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h
index a461c2d0f8..5b9cd965f9 100644
--- a/src/KOKKOS/neighbor_kokkos.h
+++ b/src/KOKKOS/neighbor_kokkos.h
@@ -377,4 +377,10 @@ class NeighborKokkos : public Neighbor {
/* ERROR/WARNING messages:
+E: Too many local+ghost atoms for neighbor list
+
+The number of nlocal + nghost atoms on a processor
+is limited by the size of a 32-bit integer with 2 bits
+removed for masking 1-2, 1-3, 1-4 neighbors.
+
*/
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
index df5a81cc99..2d7a706079 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
@@ -144,4 +144,18 @@ class PairLJCutCoulLongKokkos : public PairLJCutCoulLong {
/* ERROR/WARNING messages:
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use Kokkos pair style with rRESPA inner/middle
+
+rRESPA inner/middle options are not yet supported by Kokkos.
+
+E: Cannot use chosen neighbor list style with lj/cut/coul/long/kk
+
+That style is not supported by Kokkos.
+
*/
diff --git a/src/PYTHON/python.cpp b/src/PYTHON/python.cpp
index 4a2abb56a9..8c34098126 100644
--- a/src/PYTHON/python.cpp
+++ b/src/PYTHON/python.cpp
@@ -154,7 +154,7 @@ void Python::command(int narg, char **arg)
//PySys_SetArgv(1,&arg);
//PyObject *pName = PyString_FromString("__main__");
- //if (!pName) error->Xall(FLERR,"Bad pName");
+ //if (!pName) errorX->all(FLERR,"Bad pName");
//PyObject *pModule = PyImport_Import(pName);
//Py_DECREF(pName);
diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index 777876b602..e65d0b6110 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -497,7 +497,7 @@ void FixRattle::solve3x3exactly(const double a[][3],
a[0][1]*a[1][0]*a[2][2] - a[0][2]*a[1][1]*a[2][0];
// check if matrix is actually invertible
- if (determ == 0.0) error->one(FLERR,"Rattle determinant = 0.0");
+ if (determ == 0.0) error->one(FLERR,"RATTLE determinant = 0.0");
// calculate the inverse 3x3 matrix: A^(-1) = (ai_jk)
determinv = 1.0/determ;
@@ -787,7 +787,7 @@ bool FixRattle::check3(double **v, int m, bool checkr, bool checkv)
fabs(MathExtra::dot3(r02,v02)) > tol));
if (!stat)
error->one(FLERR,"RATTLE velocity constraints are not satisfied "
- "up to desired tolerance!");
+ "up to desired tolerance");
return stat;
}
diff --git a/src/RIGID/fix_rattle.h b/src/RIGID/fix_rattle.h
index a77fac19ab..ee1b2b487d 100644
--- a/src/RIGID/fix_rattle.h
+++ b/src/RIGID/fix_rattle.h
@@ -99,4 +99,8 @@ E: RATTLE velocity constraints are not satisfied up to desired tolerance
Self-explanatory.
+E: RATTLE velocity constraints are not satisfied up to desired tolerance!
+
+UNDOCUMENTED
+
*/
diff --git a/src/RIGID/fix_rigid_npt_small.h b/src/RIGID/fix_rigid_npt_small.h
index cd14e4ce83..fd762e7dbb 100644
--- a/src/RIGID/fix_rigid_npt_small.h
+++ b/src/RIGID/fix_rigid_npt_small.h
@@ -58,10 +58,6 @@ E: Fix rigid npt/small t_chain should not be less than 1
Self-explanatory.
-E: Fix rigid npt/small t_iter should not be less than 1
-
-Self-explanatory.
-
E: Fix rigid npt/small t_order must be 3 or 5
Self-explanatory.
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index b5639aefa3..52c0abd560 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -1347,7 +1347,7 @@ void FixSRD::collisions_single()
} else{
sprintf(str,
"SRD particle " TAGINT_FORMAT " started "
- "inside wall %d on step " BIGINT_FORMAT " bounce %d",
+ "inside wall %d on step " BIGINT_FORMAT " bounce %d",
atom->tag[i],j,update->ntimestep,ibounce+1);
if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
error->warning(FLERR,str);
@@ -1506,7 +1506,7 @@ void FixSRD::collisions_multi()
} else{
sprintf(str,
"SRD particle " TAGINT_FORMAT " started "
- "inside wall %d on step " BIGINT_FORMAT " bounce %d",
+ "inside wall %d on step " BIGINT_FORMAT " bounce %d",
atom->tag[i],j,update->ntimestep,ibounce+1);
if (insideflag == INSIDE_ERROR) error->one(FLERR,str);
error->warning(FLERR,str);
diff --git a/src/USER-MISC/fix_ave_spatial_sphere.cpp b/src/USER-MISC/fix_ave_spatial_sphere.cpp
index 6eb0524280..c654db7ef8 100644
--- a/src/USER-MISC/fix_ave_spatial_sphere.cpp
+++ b/src/USER-MISC/fix_ave_spatial_sphere.cpp
@@ -1061,11 +1061,3 @@ double FixAveSpatialSphere::memory_usage()
bytes += nwindow*nbins*nvalues * sizeof(double); // values_list
return bytes;
}
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveSpatialSphere::reset_timestep(bigint ntimestep)
-{
- if (ntimestep > nvalid)
- error->all(FLERR,"Fix ave/spatial/sphere missed timestep");
-}
diff --git a/src/USER-MISC/fix_ave_spatial_sphere.h b/src/USER-MISC/fix_ave_spatial_sphere.h
index d77c4ae158..ea752f2e3e 100644
--- a/src/USER-MISC/fix_ave_spatial_sphere.h
+++ b/src/USER-MISC/fix_ave_spatial_sphere.h
@@ -37,7 +37,6 @@ class FixAveSpatialSphere : public Fix {
void end_of_step();
double memory_usage();
double compute_array(int,int);
- void reset_timestep(bigint);
private:
int me; //rank of the MPI Process
@@ -179,14 +178,9 @@ E: Fix ave/spatial/spherical requires reduced units if the box changes size.
If the box size changes, only the units reduced option can be
used.
-E: Fix for fix ave/spatial/spherical not computed at compatible time
+E: Invalid timestep reset for fix ave/spatial/sphere
-Fixes generate their values on specific timesteps. Fix ave/spatial/spherical is
-requesting a value on a non-allowed timestep.
-
-E: Fix ave/spatial/spherical missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
*/
diff --git a/src/XTC/dump_xtc.h b/src/XTC/dump_xtc.h
index c76d3ad5cb..4112c65a41 100644
--- a/src/XTC/dump_xtc.h
+++ b/src/XTC/dump_xtc.h
@@ -108,11 +108,11 @@ E: Too big a timestep for dump xtc
The timestep must fit in a 32-bit integer to use this dump style.
-E: Illegal dump_modify sfactor value (must be >0.0)
+E: Illegal dump_modify sfactor value (must be > 0.0)
Self-explanatory.
-E: Illegal dump_modify tfactor value (must be >0.0)
+E: Illegal dump_modify tfactor value (must be > 0.0)
Self-explanatory.
diff --git a/src/fix.h b/src/fix.h
index 56ff4d0fd1..1b53ec2645 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -179,7 +179,6 @@ class Fix : protected Pointers {
virtual void deform(int) {}
virtual void reset_target(double) {}
virtual void reset_dt() {}
- virtual void reset_timestep(bigint) {}
virtual void read_data_header(char *) {}
virtual void read_data_section(char *, int, char *) {}
diff --git a/src/fix_ave_atom.cpp b/src/fix_ave_atom.cpp
index e611c888b8..3ee245c97d 100644
--- a/src/fix_ave_atom.cpp
+++ b/src/fix_ave_atom.cpp
@@ -284,7 +284,7 @@ void FixAveAtom::end_of_step()
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
- error->all(FLERR,"Invalid timestep resets for fix ave/time");
+ error->all(FLERR,"Invalid timestep reset for fix ave/atom");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
@@ -457,10 +457,3 @@ bigint FixAveAtom::nextvalid()
if (nvalid < update->ntimestep) nvalid += peratom_freq;
return nvalid;
}
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveAtom::reset_timestep(bigint ntimestep)
-{
- if (ntimestep > nvalid) error->all(FLERR,"Fix ave/atom missed timestep");
-}
diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h
index ea47b70527..c8a0b8e139 100644
--- a/src/fix_ave_atom.h
+++ b/src/fix_ave_atom.h
@@ -39,7 +39,6 @@ class FixAveAtom : public Fix {
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
- void reset_timestep(bigint);
private:
int nvalues;
@@ -118,13 +117,9 @@ E: Fix ave/atom variable is not atom-style variable
A variable used by fix ave/atom must generate per-atom values.
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/atom
-UNDOCUMENTED
-
-E: Fix ave/atom missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
*/
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index c173b0a8dc..881ea69b15 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -511,7 +511,7 @@ void FixAveChunk::end_of_step()
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
- error->all(FLERR,"Invalid timestep resets for fix ave/time");
+ error->all(FLERR,"Invalid timestep reset for fix ave/chunk");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
@@ -1041,10 +1041,3 @@ double FixAveChunk::memory_usage()
bytes += nwindow*maxchunk*nvalues * sizeof(double); // values_list
return bytes;
}
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveChunk::reset_timestep(bigint ntimestep)
-{
- if (ntimestep > nvalid) error->all(FLERR,"Fix ave/chunk missed timestep");
-}
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
index 97a770edfc..10f92b2e69 100644
--- a/src/fix_ave_chunk.h
+++ b/src/fix_ave_chunk.h
@@ -35,7 +35,6 @@ class FixAveChunk : public Fix {
void end_of_step();
double compute_array(int,int);
double memory_usage();
- void reset_timestep(bigint);
private:
int me,nvalues;
@@ -164,12 +163,9 @@ E: Fix for fix ave/chunk not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/chunk is
requesting a value on a non-allowed timestep.
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/chunk
-UNDOCUMENTED
-
-E: Fix ave/chunk missed timestep
-
-UNDOCUMENTED
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
*/
diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp
index 9940162c45..e240bdeee0 100644
--- a/src/fix_ave_correlate.cpp
+++ b/src/fix_ave_correlate.cpp
@@ -395,7 +395,7 @@ void FixAveCorrelate::end_of_step()
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
- error->all(FLERR,"Invalid timestep resets for fix ave/time");
+ error->all(FLERR,"Invalid timestep reset for fix ave/correlate");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
@@ -610,10 +610,3 @@ bigint FixAveCorrelate::nextvalid()
if (nvalid % nevery) nvalid = (nvalid/nevery)*nevery + nevery;
return nvalid;
}
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveCorrelate::reset_timestep(bigint ntimestep)
-{
- if (ntimestep > nvalid) error->all(FLERR,"Fix ave/correlate missed timestep");
-}
diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h
index adb1569a45..cf0bad68b7 100644
--- a/src/fix_ave_correlate.h
+++ b/src/fix_ave_correlate.h
@@ -34,7 +34,6 @@ class FixAveCorrelate : public Fix {
void setup(int);
void end_of_step();
double compute_array(int,int);
- void reset_timestep(bigint);
private:
int me,nvalues;
@@ -126,13 +125,9 @@ E: Fix ave/correlate variable is not equal-style variable
Self-explanatory.
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/correlate
-UNDOCUMENTED
-
-E: Fix ave/correlate missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
*/
diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index f3bf0a1cd4..4365bd42ad 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -593,7 +593,7 @@ void FixAveHisto::end_of_step()
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
- error->all(FLERR,"Invalid timestep resets for fix ave/time");
+ error->all(FLERR,"Invalid timestep reset for fix ave/histo");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
@@ -1031,10 +1031,3 @@ bigint FixAveHisto::nextvalid()
if (nvalid < update->ntimestep) nvalid += nfreq;
return nvalid;
}
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveHisto::reset_timestep(bigint ntimestep)
-{
- if (ntimestep > nvalid) error->all(FLERR,"Fix ave/histo missed timestep");
-}
diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h
index 3a1799429d..434f18a9a0 100644
--- a/src/fix_ave_histo.h
+++ b/src/fix_ave_histo.h
@@ -35,7 +35,6 @@ class FixAveHisto : public Fix {
void end_of_step();
double compute_vector(int);
double compute_array(int,int);
- void reset_timestep(bigint);
private:
int me,nvalues;
@@ -214,18 +213,14 @@ E: Variable name for fix ave/histo does not exist
Self-explanatory.
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/histo
-UNDOCUMENTED
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
E: Cannot open fix ave/histo file %s
The specified file cannot be opened. Check that the path and name are
correct.
-E: Fix ave/histo missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
-
*/
diff --git a/src/fix_ave_spatial.cpp b/src/fix_ave_spatial.cpp
index 4e536ea3f5..9a6daa51d5 100644
--- a/src/fix_ave_spatial.cpp
+++ b/src/fix_ave_spatial.cpp
@@ -553,7 +553,7 @@ void FixAveSpatial::end_of_step()
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
- error->all(FLERR,"Invalid timestep resets for fix ave/time");
+ error->all(FLERR,"Invalid timestep reset for fix ave/spatial");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
@@ -1536,10 +1536,3 @@ double FixAveSpatial::memory_usage()
bytes += nwindow*nbins*nvalues * sizeof(double); // values_list
return bytes;
}
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveSpatial::reset_timestep(bigint ntimestep)
-{
- if (ntimestep > nvalid) error->all(FLERR,"Fix ave/spatial missed timestep");
-}
diff --git a/src/fix_ave_spatial.h b/src/fix_ave_spatial.h
index 7f2ec509b4..7d6a9f031a 100644
--- a/src/fix_ave_spatial.h
+++ b/src/fix_ave_spatial.h
@@ -35,7 +35,6 @@ class FixAveSpatial : public Fix {
void end_of_step();
double compute_array(int,int);
double memory_usage();
- void reset_timestep(bigint);
private:
int me,nvalues;
@@ -181,17 +180,13 @@ E: Fix for fix ave/spatial not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/spatial is
requesting a value on a non-allowed timestep.
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/spatial
-UNDOCUMENTED
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
E: Invalid bin bounds in fix ave/spatial
The lo/hi values are inconsistent.
-E: Fix ave/spatial missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
-
*/
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index c06825b71c..0bbaee5af5 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -554,7 +554,7 @@ void FixAveTime::end_of_step()
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
- error->all(FLERR,"Invalid timestep resets for fix ave/time");
+ error->all(FLERR,"Invalid timestep reset for fix ave/time");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
@@ -1121,10 +1121,3 @@ bigint FixAveTime::nextvalid()
if (nvalid < update->ntimestep) nvalid += nfreq;
return nvalid;
}
-
-/* ---------------------------------------------------------------------- */
-
-void FixAveTime::reset_timestep(bigint ntimestep)
-{
- if (ntimestep > nvalid) error->all(FLERR,"Fix ave/time missed timestep");
-}
diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h
index 825f3bd708..1def0dc711 100644
--- a/src/fix_ave_time.h
+++ b/src/fix_ave_time.h
@@ -36,7 +36,6 @@ class FixAveTime : public Fix {
double compute_scalar();
double compute_vector(int);
double compute_array(int,int);
- void reset_timestep(bigint);
private:
int me,nvalues;
@@ -170,9 +169,10 @@ One of more of the vector inputs has individual elements which are
flagged as intensive or extensive. Such an input cannot be flagged as
all intensive/extensive when turned into an array by fix ave/time.
-E: Invalid timestep resets for fix ave/time
+E: Invalid timestep reset for fix ave/time
-UNDOCUMENTED
+Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.
E: Fix ave/time columns are inconsistent lengths
@@ -183,9 +183,4 @@ E: Cannot open fix ave/time file %s
The specified file cannot be opened. Check that the path and name are
correct.
-E: Fix ave/time missed timestep
-
-You cannot reset the timestep to a value beyond where the fix
-expects to next perform averaging.
-
*/
diff --git a/src/pair.cpp b/src/pair.cpp
index 40a8993294..14af9f38a5 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -306,7 +306,7 @@ void Pair::init_tables(double cut_coul, double *cut_respa)
double qqrd2e = force->qqrd2e;
if (force->kspace == NULL)
- error->all(FLERR,"Pair style requres a KSpace style");
+ error->all(FLERR,"Pair style requires a KSpace style");
double g_ewald = force->kspace->g_ewald;
double cut_coulsq = cut_coul * cut_coul;
diff --git a/src/pair.h b/src/pair.h
index 1e55da14f4..2378dd567c 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -277,9 +277,9 @@ E: Fix adapt interface to this pair style not supported
New coding for the pair style would need to be done.
-E: Pair style requres a KSpace style
+E: Pair style requires a KSpace style
-Self-explanatory.
+No kspace style is defined.
E: Pair style does not support pair_write
diff --git a/src/update.cpp b/src/update.cpp
index 35ed780626..4300a3c92e 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -428,7 +428,7 @@ void Update::reset_timestep(bigint newstep)
atimestep = ntimestep;
- // trigger reset of timestep for output and for fixes that require it
+ // trigger reset of timestep for output
// do not allow any timestep-dependent fixes to be already defined
output->reset_timestep(ntimestep);
@@ -437,7 +437,6 @@ void Update::reset_timestep(bigint newstep)
if (modify->fix[i]->time_depend)
error->all(FLERR,
"Cannot reset timestep with a time-dependent fix defined");
- modify->fix[i]->reset_timestep(ntimestep);
}
// reset eflag/vflag global so no commands will think eng/virial are current
--
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