From 25b928b2762aa5ba28f993ffad64213c0800fe1d Mon Sep 17 00:00:00 2001 From: sjplimp 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::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::update_domain_variables() template class NeighBondKokkos; #ifdef KOKKOS_HAVE_CUDA template class NeighBondKokkos; -#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