From 891740f4a2e07e75c7571dd21fcb1e502fd458c4 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 16 Dec 2011 01:37:13 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7374 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/ASPHERE/compute_erotate_asphere.h | 18 + src/ASPHERE/compute_temp_asphere.h | 35 ++ src/ASPHERE/fix_nh_asphere.h | 13 + src/ASPHERE/fix_nph_asphere.h | 12 + src/ASPHERE/fix_npt_asphere.h | 12 + src/ASPHERE/fix_nve_asphere.h | 12 + src/ASPHERE/fix_nve_asphere_noforce.h | 18 + src/ASPHERE/fix_nve_line.h | 22 ++ src/ASPHERE/fix_nve_tri.h | 22 ++ src/ASPHERE/fix_nvt_asphere.h | 12 + src/ASPHERE/pair_gayberne.h | 31 ++ src/ASPHERE/pair_line_lj.h | 18 + src/ASPHERE/pair_resquared.h | 34 ++ src/ASPHERE/pair_tri_lj.h | 18 + src/CLASS2/angle_class2.h | 8 + src/CLASS2/bond_class2.h | 8 + src/CLASS2/dihedral_class2.h | 16 + src/CLASS2/improper_class2.h | 12 + src/CLASS2/pair_lj_class2.h | 14 + src/CLASS2/pair_lj_class2_coul_cut.h | 18 + src/CLASS2/pair_lj_class2_coul_long.h | 23 ++ src/COLLOID/fix_wall_colloid.h | 17 + src/COLLOID/pair_colloid.h | 26 ++ src/COLLOID/pair_yukawa_colloid.h | 12 + src/DIPOLE/atom_vec_dipole.h | 17 + src/DIPOLE/pair_dipole_cut.h | 16 + src/FLD/pair_brownian.h | 30 ++ src/FLD/pair_brownian_poly.h | 16 + src/FLD/pair_lubricate.h | 30 ++ src/FLD/pair_lubricateU.h | 26 ++ src/FLD/pair_lubricateU_poly.h | 26 ++ src/FLD/pair_lubricate_poly.h | 24 ++ src/GPU/Install.sh | 4 - src/GPU/fix_gpu.h | 40 +++ src/GPU/pair_coul_long_gpu.h | 20 ++ src/GPU/pair_gayberne_gpu.h | 24 ++ src/GPU/pair_lj96_cut_gpu.h | 11 + src/GPU/pair_lj_charmm_coul_long_gpu.h | 20 ++ src/GPU/pair_lj_class2_coul_long_gpu.h | 20 ++ src/GPU/pair_lj_class2_gpu.h | 11 + src/GPU/pair_lj_cut_coul_cut_gpu.h | 15 + src/GPU/pair_lj_cut_coul_long_gpu.h | 20 ++ src/GPU/pair_lj_cut_gpu.h | 11 + src/GPU/pair_lj_expand_gpu.h | 11 + src/GPU/pair_lj_sdk_coul_long_gpu.cpp | 350 -------------------- src/GPU/pair_lj_sdk_coul_long_gpu.h | 49 --- src/GPU/pair_lj_sdk_gpu.cpp | 260 --------------- src/GPU/pair_morse_gpu.h | 11 + src/GPU/pair_resquared_gpu.h | 24 ++ src/GPU/pppm_gpu.h | 34 ++ src/GRANULAR/fix_freeze.h | 19 ++ src/GRANULAR/fix_pour.h | 80 +++++ src/GRANULAR/fix_wall_gran.h | 35 ++ src/GRANULAR/pair_gran_hertz_history.h | 10 + src/GRANULAR/pair_gran_hooke_history.h | 27 ++ src/KSPACE/ewald.h | 48 +++ src/KSPACE/fft3d.h | 3 + src/KSPACE/fft3d_wrap.h | 8 + src/KSPACE/pair_born_coul_long.h | 28 ++ src/KSPACE/pair_buck_coul_long.h | 28 ++ src/KSPACE/pair_coul_long.h | 28 ++ src/KSPACE/pair_lj_charmm_coul_long.h | 37 +++ src/KSPACE/pair_lj_cut_coul_long.h | 28 ++ src/KSPACE/pair_lj_cut_coul_long_tip4p.h | 49 +++ src/KSPACE/pppm.h | 104 ++++++ src/KSPACE/pppm_cg.h | 26 ++ src/KSPACE/pppm_tip4p.h | 34 ++ src/KSPACE/remap_wrap.h | 8 + src/MANYBODY/fix_qeq_comb.h | 27 ++ src/MANYBODY/pair_adp.h | 26 ++ src/MANYBODY/pair_airebo.h | 39 +++ src/MANYBODY/pair_comb.h | 64 ++++ src/MANYBODY/pair_eam.h | 19 ++ src/MANYBODY/pair_eam_alloy.h | 22 ++ src/MANYBODY/pair_eam_fs.h | 22 ++ src/MANYBODY/pair_eim.h | 31 ++ src/MANYBODY/pair_rebo.h | 10 + src/MANYBODY/pair_sw.h | 52 +++ src/MANYBODY/pair_tersoff.h | 52 +++ src/MANYBODY/pair_tersoff_zbl.h | 22 ++ src/MC/fix_bond_break.h | 27 ++ src/MC/fix_bond_create.h | 59 ++++ src/MC/fix_bond_swap.h | 54 +++ src/MC/fix_gcmc.h | 34 ++ src/MC/pair_dsmc.h | 26 ++ src/MEAM/pair_meam.h | 50 +++ src/MOLECULE/angle_charmm.h | 8 + src/MOLECULE/angle_cosine.h | 8 + src/MOLECULE/angle_cosine_delta.h | 3 + src/MOLECULE/angle_cosine_periodic.h | 8 + src/MOLECULE/angle_cosine_squared.h | 8 + src/MOLECULE/angle_harmonic.h | 8 + src/MOLECULE/angle_hybrid.h | 36 ++ src/MOLECULE/angle_table.h | 43 +++ src/MOLECULE/atom_vec_angle.h | 17 + src/MOLECULE/atom_vec_bond.h | 17 + src/MOLECULE/atom_vec_full.h | 17 + src/MOLECULE/atom_vec_molecular.h | 17 + src/MOLECULE/bond_fene.h | 25 ++ src/MOLECULE/bond_fene_expand.h | 25 ++ src/MOLECULE/bond_harmonic.h | 8 + src/MOLECULE/bond_morse.h | 8 + src/MOLECULE/bond_nonlinear.h | 8 + src/MOLECULE/bond_quartic.h | 22 ++ src/MOLECULE/bond_table.h | 43 +++ src/MOLECULE/dihedral_charmm.h | 25 ++ src/MOLECULE/dihedral_harmonic.h | 20 ++ src/MOLECULE/dihedral_helix.h | 12 + src/MOLECULE/dihedral_hybrid.h | 22 ++ src/MOLECULE/dihedral_multi_harmonic.h | 12 + src/MOLECULE/dihedral_opls.h | 12 + src/MOLECULE/improper_cvff.h | 12 + src/MOLECULE/improper_harmonic.h | 12 + src/MOLECULE/improper_hybrid.h | 22 ++ src/MOLECULE/improper_umbrella.h | 12 + src/MOLECULE/pair_hbond_dreiding_lj.h | 38 +++ src/MOLECULE/pair_hbond_dreiding_morse.h | 32 ++ src/MOLECULE/pair_lj_charmm_coul_charmm.h | 22 ++ src/OPT/pair_lj_cut_coul_long_tip4p_opt.h | 9 + src/PERI/atom_vec_peri.h | 21 ++ src/PERI/compute_damage_atom.h | 19 ++ src/PERI/fix_peri_neigh.h | 9 + src/PERI/pair_peri_lps.h | 45 +++ src/PERI/pair_peri_pmb.h | 40 +++ src/POEMS/fix_poems.h | 78 +++++ src/REAX/fix_reax_bonds.h | 24 ++ src/REAX/pair_reax.h | 46 +++ src/REPLICA/compute_event_displace.h | 23 ++ src/REPLICA/fix_event.h | 10 + src/REPLICA/fix_event_prd.h | 10 + src/REPLICA/fix_event_tad.h | 10 + src/REPLICA/fix_neb.h | 18 + src/REPLICA/neb.h | 61 ++++ src/REPLICA/prd.h | 68 ++++ src/REPLICA/tad.h | 66 ++++ src/REPLICA/temper.h | 47 +++ src/REPLICA/verlet_split.h | 20 ++ src/SHOCK/fix_append_atoms.h | 46 +++ src/SHOCK/fix_msst.h | 61 ++++ src/SHOCK/fix_nphug.h | 26 ++ src/SHOCK/fix_wall_piston.h | 34 ++ src/SRD/fix_srd.h | 142 ++++++++ src/SRD/fix_wall_srd.h | 39 +++ src/XTC/dump_xtc.h | 45 +++ src/angle.h | 14 + src/atom.h | 136 ++++++++ src/atom_vec.h | 3 + src/atom_vec_atomic.h | 17 + src/atom_vec_charge.h | 17 + src/atom_vec_ellipsoid.h | 29 ++ src/atom_vec_hybrid.h | 31 ++ src/atom_vec_line.h | 41 +++ src/atom_vec_sphere.h | 25 ++ src/atom_vec_tri.h | 41 +++ src/bond.h | 14 + src/bond_hybrid.h | 36 ++ src/change_box.h | 32 ++ src/comm.h | 55 +++ src/compute.h | 35 ++ src/compute_angle_local.h | 22 ++ src/compute_atom_molecule.h | 71 ++++ src/compute_bond_local.h | 22 ++ src/compute_centro_atom.h | 19 ++ src/compute_cluster_atom.h | 27 ++ src/compute_cna_atom.h | 37 +++ src/compute_com.h | 10 + src/compute_com_molecule.h | 18 + src/compute_coord_atom.h | 23 ++ src/compute_dihedral_local.h | 22 ++ src/compute_displace_atom.h | 14 + src/compute_erotate_sphere.h | 14 + src/compute_group_group.h | 23 ++ src/compute_gyration.h | 10 + src/compute_gyration_molecule.h | 18 + src/compute_heat_flux.h | 26 ++ src/compute_improper_local.h | 22 ++ src/compute_ke.h | 10 + src/compute_ke_atom.h | 14 + src/compute_msd.h | 14 + src/compute_msd_molecule.h | 18 + src/compute_pair.h | 24 ++ src/compute_pair_local.h | 27 ++ src/compute_pe.h | 21 ++ src/compute_pe_atom.h | 16 + src/compute_pressure.h | 30 ++ src/compute_property_atom.h | 18 + src/compute_property_local.h | 32 ++ src/compute_property_molecule.h | 22 ++ src/compute_rdf.h | 14 + src/compute_reduce.h | 91 +++++ src/compute_reduce_region.h | 9 + src/compute_slice.h | 62 ++++ src/compute_stress_atom.h | 16 + src/compute_temp.h | 10 + src/compute_temp_com.h | 10 + src/compute_temp_deform.h | 20 ++ src/compute_temp_partial.h | 14 + src/compute_temp_profile.h | 18 + src/compute_temp_ramp.h | 15 + src/compute_temp_region.h | 14 + src/compute_temp_sphere.h | 31 ++ src/compute_ti.h | 36 ++ src/create_atoms.h | 39 +++ src/create_box.h | 29 ++ src/delete_atoms.h | 37 +++ src/delete_bonds.h | 51 +++ src/dihedral.h | 14 + src/displace_atoms.h | 34 ++ src/displace_box.h | 51 +++ src/domain.h | 51 +++ src/dump.h | 37 +++ src/dump_atom.h | 10 + src/dump_cfg.h | 20 ++ src/dump_custom.h | 157 +++++++++ src/dump_dcd.h | 46 +++ src/dump_image.h | 118 +++++++ src/dump_local.h | 75 +++++ src/dump_xyz.h | 15 + src/error.h | 3 + src/finish.h | 3 + src/fix.h | 18 + src/fix_adapt.h | 38 +++ src/fix_addforce.h | 32 ++ src/fix_ave_atom.h | 63 ++++ src/fix_ave_correlate.h | 60 ++++ src/fix_ave_histo.h | 145 ++++++++ src/fix_ave_spatial.h | 94 ++++++ src/fix_ave_time.h | 96 ++++++ src/fix_aveforce.h | 22 ++ src/fix_box_relax.h | 86 +++++ src/fix_deform.h | 52 +++ src/fix_deposit.h | 42 +++ src/fix_drag.h | 10 + src/fix_dt_reset.h | 20 ++ src/fix_efield.h | 22 ++ src/fix_enforce2d.h | 14 + src/fix_evaporate.h | 27 ++ src/fix_external.h | 14 + src/fix_gravity.h | 10 + src/fix_heat.h | 23 ++ src/fix_indent.h | 27 ++ src/fix_langevin.h | 64 ++++ src/fix_lineforce.h | 10 + src/fix_minimize.h | 3 + src/fix_momentum.h | 14 + src/fix_move.h | 59 ++++ src/fix_nh.h | 112 +++++++ src/fix_nh_sphere.h | 12 + src/fix_nph.h | 12 + src/fix_nph_sphere.h | 12 + src/fix_npt.h | 12 + src/fix_npt_sphere.h | 12 + src/fix_nve.h | 10 + src/fix_nve_limit.h | 10 + src/fix_nve_noforce.h | 10 + src/fix_nve_sphere.h | 22 ++ src/fix_nvt.h | 12 + src/fix_nvt_sllod.h | 25 ++ src/fix_nvt_sphere.h | 12 + src/fix_orient_fcc.h | 25 ++ src/fix_planeforce.h | 10 + src/fix_press_berendsen.h | 67 ++++ src/fix_print.h | 14 + src/fix_read_restart.h | 3 + src/fix_recenter.h | 28 ++ src/fix_respa.h | 3 + src/fix_restrain.h | 22 ++ src/fix_rigid.h | 74 +++++ src/fix_rigid_nve.h | 3 + src/fix_rigid_nvt.h | 30 ++ src/fix_setforce.h | 27 ++ src/fix_shake.h | 103 ++++++ src/fix_shear_history.h | 15 + src/fix_spring.h | 22 ++ src/fix_spring_rg.h | 10 + src/fix_spring_self.h | 10 + src/fix_store_force.h | 10 + src/fix_store_state.h | 69 ++++ src/fix_temp_berendsen.h | 36 ++ src/fix_temp_rescale.h | 33 ++ src/fix_thermal_conductivity.h | 23 ++ src/fix_tmd.h | 47 +++ src/fix_ttm.h | 80 +++++ src/fix_viscosity.h | 27 ++ src/fix_viscous.h | 10 + src/fix_wall.h | 39 +++ src/fix_wall_harmonic.h | 9 + src/fix_wall_lj126.h | 9 + src/fix_wall_lj93.h | 9 + src/fix_wall_reflect.h | 39 +++ src/fix_wall_region.h | 31 ++ src/force.h | 46 +++ src/group.h | 52 +++ src/improper.h | 14 + src/input.h | 200 +++++++++++ src/integrate.h | 3 + src/irregular.h | 3 + src/kspace.h | 19 ++ src/lammps.h | 95 ++++++ src/lattice.h | 56 ++++ src/library.h | 3 + src/memory.h | 17 + src/min.h | 32 ++ src/minimize.h | 20 ++ src/modify.h | 66 ++++ src/{GPU/pair_lj_sdk_gpu.h => neigh_bond.h} | 36 +- src/neigh_derive.h | 22 ++ src/neigh_full.h | 22 ++ src/neigh_gran.h | 22 ++ src/neigh_half_bin.h | 22 ++ src/neigh_half_multi.h | 22 ++ src/neigh_half_nsq.h | 22 ++ src/neigh_respa.h | 22 ++ src/neighbor.cpp | 8 +- src/neighbor.h | 83 +++++ src/output.h | 71 ++++ src/pair.h | 81 +++++ src/pair_born.h | 19 ++ src/pair_born_coul_wolf.h | 23 ++ src/pair_buck.h | 19 ++ src/pair_buck_coul_cut.h | 23 ++ src/pair_coul_cut.h | 18 + src/pair_coul_debye.h | 10 + src/pair_coul_wolf.h | 18 + src/pair_dpd.h | 27 ++ src/pair_dpd_tstat.h | 14 + src/pair_gauss.h | 19 ++ src/pair_hybrid.h | 57 ++++ src/pair_hybrid_overlay.h | 12 + src/pair_lj96_cut.h | 19 ++ src/pair_lj_cubic.h | 14 + src/pair_lj_cut.h | 19 ++ src/pair_lj_cut_coul_cut.h | 18 + src/pair_lj_cut_coul_debye.h | 10 + src/pair_lj_expand.h | 14 + src/pair_lj_gromacs.h | 14 + src/pair_lj_gromacs_coul_gromacs.h | 18 + src/pair_lj_smooth.h | 14 + src/pair_morse.h | 19 ++ src/pair_soft.h | 14 + src/pair_table.h | 71 ++++ src/pair_yukawa.h | 14 + src/procmap.h | 44 +++ src/random_mars.h | 9 + src/random_park.h | 9 + src/read_data.h | 314 ++++++++++++++++++ src/read_restart.h | 96 ++++++ src/region.h | 35 ++ src/region_block.h | 15 + src/region_cone.h | 15 + src/region_cylinder.h | 15 + src/region_intersect.h | 14 + src/region_plane.h | 10 + src/region_prism.h | 15 + src/region_sphere.h | 10 + src/region_union.h | 15 + src/replicate.h | 48 +++ src/respa.h | 59 ++++ src/run.h | 40 +++ src/set.h | 108 ++++++ src/special.h | 16 + src/thermo.h | 188 +++++++++++ src/universe.h | 33 ++ src/update.h | 52 +++ src/variable.h | 253 ++++++++++++++ src/velocity.h | 85 +++++ src/verlet.h | 9 + src/write_restart.h | 24 ++ 368 files changed, 11394 insertions(+), 694 deletions(-) delete mode 100644 src/GPU/pair_lj_sdk_coul_long_gpu.cpp delete mode 100644 src/GPU/pair_lj_sdk_coul_long_gpu.h delete mode 100644 src/GPU/pair_lj_sdk_gpu.cpp rename src/{GPU/pair_lj_sdk_gpu.h => neigh_bond.h} (52%) create mode 100644 src/neigh_derive.h create mode 100644 src/neigh_full.h create mode 100644 src/neigh_gran.h create mode 100644 src/neigh_half_bin.h create mode 100644 src/neigh_half_multi.h create mode 100644 src/neigh_half_nsq.h create mode 100644 src/neigh_respa.h diff --git a/src/ASPHERE/compute_erotate_asphere.h b/src/ASPHERE/compute_erotate_asphere.h index 9274425795..3742937579 100644 --- a/src/ASPHERE/compute_erotate_asphere.h +++ b/src/ASPHERE/compute_erotate_asphere.h @@ -41,3 +41,21 @@ class ComputeERotateAsphere : 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 erotate/asphere requires atom style ellipsoid or line or tri + +UNDOCUMENTED + +E: Compute erotate/asphere requires extended particles + +This compute cannot be used with point paritlces. + +*/ diff --git a/src/ASPHERE/compute_temp_asphere.h b/src/ASPHERE/compute_temp_asphere.h index dde67a1bd5..e6bfc5af24 100755 --- a/src/ASPHERE/compute_temp_asphere.h +++ b/src/ASPHERE/compute_temp_asphere.h @@ -49,3 +49,38 @@ class ComputeTempAsphere : 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 temp/asphere requires atom style ellipsoid + +UNDOCUMENTED + +E: Compute temp/asphere requires extended particles + +This compute cannot be used with point paritlces. + +E: Could not find compute ID for temperature bias + +Self-explanatory. + +E: Bias compute does not calculate temperature + +The specified compute must compute temperature. + +E: Bias compute does not calculate a velocity bias + +The specified compute must compute a bias for temperature. + +E: Bias compute group does not match compute group + +The specified compute must operate on the same group as the parent +compute. + +*/ diff --git a/src/ASPHERE/fix_nh_asphere.h b/src/ASPHERE/fix_nh_asphere.h index 794502aec5..21a9c713db 100644 --- a/src/ASPHERE/fix_nh_asphere.h +++ b/src/ASPHERE/fix_nh_asphere.h @@ -36,3 +36,16 @@ class FixNHAsphere : public FixNH { } #endif + +/* ERROR/WARNING messages: + +E: Compute nvt/nph/npt asphere requires atom style ellipsoid + +UNDOCUMENTED + +E: Fix nvt/nph/npt asphere requires extended particles + +The shape setting for a particle in the fix group has shape = 0.0, +which means it is a point particle. + +*/ diff --git a/src/ASPHERE/fix_nph_asphere.h b/src/ASPHERE/fix_nph_asphere.h index 87a8b1ce13..7dfd992269 100644 --- a/src/ASPHERE/fix_nph_asphere.h +++ b/src/ASPHERE/fix_nph_asphere.h @@ -34,3 +34,15 @@ class FixNPHAsphere : public FixNHAsphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control can not be used with fix nph/asphere + +Self-explanatory. + +E: Pressure control must be used with fix nph/asphere + +Self-explanatory. + +*/ diff --git a/src/ASPHERE/fix_npt_asphere.h b/src/ASPHERE/fix_npt_asphere.h index fb8f3cf5c2..1b874928e6 100755 --- a/src/ASPHERE/fix_npt_asphere.h +++ b/src/ASPHERE/fix_npt_asphere.h @@ -34,3 +34,15 @@ class FixNPTAsphere : public FixNHAsphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix npt/asphere + +Self-explanatory. + +E: Pressure control must be used with fix npt/asphere + +Self-explanatory. + +*/ diff --git a/src/ASPHERE/fix_nve_asphere.h b/src/ASPHERE/fix_nve_asphere.h index d9a659a8b4..685a2d2763 100755 --- a/src/ASPHERE/fix_nve_asphere.h +++ b/src/ASPHERE/fix_nve_asphere.h @@ -39,3 +39,15 @@ class FixNVEAsphere : public FixNVE { } #endif #endif + +/* ERROR/WARNING messages: + +E: Compute nve/asphere requires atom style ellipsoid + +UNDOCUMENTED + +E: Fix nve/asphere requires extended particles + +This fix can only be used for particles with a shape setting. + +*/ diff --git a/src/ASPHERE/fix_nve_asphere_noforce.h b/src/ASPHERE/fix_nve_asphere_noforce.h index c1708ff7bb..cc1c497392 100755 --- a/src/ASPHERE/fix_nve_asphere_noforce.h +++ b/src/ASPHERE/fix_nve_asphere_noforce.h @@ -39,3 +39,21 @@ class FixNVEAsphereNoforce : public FixNVENoforce { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix nve/asphere/noforce requires atom style ellipsoid + +UNDOCUMENTED + +E: Fix nve/asphere/noforce requires extended particles + +UNDOCUMENTED + +*/ diff --git a/src/ASPHERE/fix_nve_line.h b/src/ASPHERE/fix_nve_line.h index 7d6e962044..7ad52fdb0b 100644 --- a/src/ASPHERE/fix_nve_line.h +++ b/src/ASPHERE/fix_nve_line.h @@ -42,3 +42,25 @@ class FixNVELine : public FixNVE { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix nve/line requires atom style line + +UNDOCUMENTED + +E: Fix nve/line can only be used for 2d simulations + +UNDOCUMENTED + +E: Fix nve/line requires line particles + +UNDOCUMENTED + +*/ diff --git a/src/ASPHERE/fix_nve_tri.h b/src/ASPHERE/fix_nve_tri.h index e268b6b1e6..d676a140d6 100644 --- a/src/ASPHERE/fix_nve_tri.h +++ b/src/ASPHERE/fix_nve_tri.h @@ -42,3 +42,25 @@ class FixNVETri : public FixNVE { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix nve/tri requires atom style tri + +UNDOCUMENTED + +E: Fix nve/line can only be used for 3d simulations + +UNDOCUMENTED + +E: Fix nve/tri requires tri particles + +UNDOCUMENTED + +*/ diff --git a/src/ASPHERE/fix_nvt_asphere.h b/src/ASPHERE/fix_nvt_asphere.h index 59f1111e16..223c073ec1 100755 --- a/src/ASPHERE/fix_nvt_asphere.h +++ b/src/ASPHERE/fix_nvt_asphere.h @@ -34,3 +34,15 @@ class FixNVTAsphere : public FixNHAsphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix nvt/asphere + +Self-explanatory. + +E: Pressure control can not be used with fix nvt/asphere + +Self-explanatory. + +*/ diff --git a/src/ASPHERE/pair_gayberne.h b/src/ASPHERE/pair_gayberne.h index 0923d6112e..64db9f4f79 100755 --- a/src/ASPHERE/pair_gayberne.h +++ b/src/ASPHERE/pair_gayberne.h @@ -73,3 +73,34 @@ class PairGayBerne : public Pair { } #endif #endif + +/* ERROR/WARNING messages: + +E: Pair gayberne requires atom style ellipsoid + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair gayberne requires atoms with same type have same shape + +UNDOCUMENTED + +E: Pair gayberne epsilon a,b,c coeffs are not all set + +Each atom type involved in pair_style gayberne must +have these 3 coefficients set at least once. + +E: Bad matrix inversion in mldivide3 + +UNDOCUMENTED + +*/ diff --git a/src/ASPHERE/pair_line_lj.h b/src/ASPHERE/pair_line_lj.h index 4b60c80eaf..a23c741eb1 100644 --- a/src/ASPHERE/pair_line_lj.h +++ b/src/ASPHERE/pair_line_lj.h @@ -59,3 +59,21 @@ class PairLineLJ : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair line/lj requires atom style line + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/ASPHERE/pair_resquared.h b/src/ASPHERE/pair_resquared.h index dbc45ac0c9..7e69ce6eb0 100755 --- a/src/ASPHERE/pair_resquared.h +++ b/src/ASPHERE/pair_resquared.h @@ -95,3 +95,37 @@ class PairRESquared : public Pair { } #endif #endif + +/* ERROR/WARNING messages: + +E: Pair resquared requires atom style ellipsoid + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair gayberne requires atoms with same type have same shape + +UNDOCUMENTED + +E: Pair resquared epsilon a,b,c coeffs are not all set + +Self-explanatory. + +E: Pair resquared epsilon and sigma coeffs are not all set + +Self-explanatory. + +E: Bad matrix inversion in mldivide3 + +UNDOCUMENTED + +*/ diff --git a/src/ASPHERE/pair_tri_lj.h b/src/ASPHERE/pair_tri_lj.h index fb0028cce0..97c7ad4a2d 100644 --- a/src/ASPHERE/pair_tri_lj.h +++ b/src/ASPHERE/pair_tri_lj.h @@ -59,3 +59,21 @@ class PairTriLJ : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair tri/lj requires atom style tri + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/angle_class2.h b/src/CLASS2/angle_class2.h index f24ecce524..7db51c2e0b 100644 --- a/src/CLASS2/angle_class2.h +++ b/src/CLASS2/angle_class2.h @@ -49,3 +49,11 @@ class AngleClass2 : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/bond_class2.h b/src/CLASS2/bond_class2.h index 3c201e923f..233117bbb8 100644 --- a/src/CLASS2/bond_class2.h +++ b/src/CLASS2/bond_class2.h @@ -46,3 +46,11 @@ class BondClass2 : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h index b7a519a27d..96a04ab0db 100644 --- a/src/CLASS2/dihedral_class2.h +++ b/src/CLASS2/dihedral_class2.h @@ -54,3 +54,19 @@ class DihedralClass2 : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +E: Invalid coeffs for this dihedral style + +Cannot set class 2 coeffs in data file for this dihedral style. + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h index cbee3ac810..93be87e9c6 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -49,3 +49,15 @@ class ImproperClass2 : public Improper { #endif #endif + +/* ERROR/WARNING messages: + +W: Improper problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +E: Incorrect args for improper coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/pair_lj_class2.h b/src/CLASS2/pair_lj_class2.h index 6a24e51e91..766f5787b9 100644 --- a/src/CLASS2/pair_lj_class2.h +++ b/src/CLASS2/pair_lj_class2.h @@ -51,3 +51,17 @@ class PairLJClass2 : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/CLASS2/pair_lj_class2_coul_cut.h b/src/CLASS2/pair_lj_class2_coul_cut.h index 1efa60a397..823bfe6c17 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.h +++ b/src/CLASS2/pair_lj_class2_coul_cut.h @@ -53,3 +53,21 @@ class PairLJClass2CoulCut : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/class2/coul/cut requires atom attribute q + +The atom style defined does not have this attribute. + +*/ diff --git a/src/CLASS2/pair_lj_class2_coul_long.h b/src/CLASS2/pair_lj_class2_coul_long.h index ab903987bb..e2f1b17e78 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.h +++ b/src/CLASS2/pair_lj_class2_coul_long.h @@ -55,3 +55,26 @@ class PairLJClass2CoulLong : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +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 + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/COLLOID/fix_wall_colloid.h b/src/COLLOID/fix_wall_colloid.h index 4b1734cf78..9e9ff0445b 100644 --- a/src/COLLOID/fix_wall_colloid.h +++ b/src/COLLOID/fix_wall_colloid.h @@ -39,3 +39,20 @@ class FixWallColloid : public FixWall { #endif #endif + +/* ERROR/WARNING messages: + +E: Fix wall/colloid requires atom style sphere + +UNDOCUMENTED + +E: Fix wall/colloid requires extended particles + +Self-explanatory. + +E: Particle on or inside fix wall surface + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +*/ diff --git a/src/COLLOID/pair_colloid.h b/src/COLLOID/pair_colloid.h index 266fd9657b..78fc7444ad 100644 --- a/src/COLLOID/pair_colloid.h +++ b/src/COLLOID/pair_colloid.h @@ -55,3 +55,29 @@ class PairColloid : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Overlapping small/large in pair colloid + +This potential is inifinte when there is an overlap. + +E: Overlapping large/large in pair colloid + +This potential is infinite when there is an overlap. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Invalid d1 or d2 value for pair colloid coeff + +Neither d1 or d2 can be < 0. + +*/ diff --git a/src/COLLOID/pair_yukawa_colloid.h b/src/COLLOID/pair_yukawa_colloid.h index 6db573a6a3..57beb37550 100644 --- a/src/COLLOID/pair_yukawa_colloid.h +++ b/src/COLLOID/pair_yukawa_colloid.h @@ -38,3 +38,15 @@ class PairYukawaColloid : public PairYukawa { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair yukawa/colloid requires atom style sphere + +UNDOCUMENTED + +E: Pair yukawa/colloid requires atoms with same type have same radius + +UNDOCUMENTED + +*/ diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index c41a9e5080..6aa17157bc 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -64,3 +64,20 @@ class AtomVecDipole : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/DIPOLE/pair_dipole_cut.h b/src/DIPOLE/pair_dipole_cut.h index a828d6307b..fbd8df64f6 100644 --- a/src/DIPOLE/pair_dipole_cut.h +++ b/src/DIPOLE/pair_dipole_cut.h @@ -52,3 +52,19 @@ class PairDipoleCut : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args in pair_style command + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair dipole/cut requires atom attributes q, mu, torque + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_brownian.h b/src/FLD/pair_brownian.h index 0ec34215fb..cc3f672e87 100644 --- a/src/FLD/pair_brownian.h +++ b/src/FLD/pair_brownian.h @@ -56,3 +56,33 @@ class PairBrownian : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair brownian requires atom style sphere + +UNDOCUMENTED + +W: Pair brownian needs newton pair on for momentum conservation + +UNDOCUMENTED + +E: Pair brownian requires extended particles + +UNDOCUMENTED + +E: Pair brownian requires monodisperse particles + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_brownian_poly.h b/src/FLD/pair_brownian_poly.h index e92d926df8..90a1e7033c 100644 --- a/src/FLD/pair_brownian_poly.h +++ b/src/FLD/pair_brownian_poly.h @@ -37,3 +37,19 @@ class PairBrownianPoly : public PairBrownian { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair brownian/poly requires newton pair off + +UNDOCUMENTED + +E: Pair brownian/poly requires atom style sphere + +UNDOCUMENTED + +E: Pair brownian/poly requires extended particles + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_lubricate.h b/src/FLD/pair_lubricate.h index 10cd0c7ecf..b79d2333dc 100644 --- a/src/FLD/pair_lubricate.h +++ b/src/FLD/pair_lubricate.h @@ -57,3 +57,33 @@ class PairLubricate : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair lubricate requires atom style sphere + +UNDOCUMENTED + +E: Pair lubricate requires ghost atoms store velocity + +Use the communicate vel yes command to enable this. + +E: Pair lubricate requires monodisperse particles + +UNDOCUMENTED + +E: Using pair lubricate with inconsistent fix deform remap option + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_lubricateU.h b/src/FLD/pair_lubricateU.h index 49bd43b9db..8cedc76dbc 100644 --- a/src/FLD/pair_lubricateU.h +++ b/src/FLD/pair_lubricateU.h @@ -72,3 +72,29 @@ class PairLubricateU : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair lubricateU requires atom style sphere + +UNDOCUMENTED + +E: Pair lubricateU requires ghost atoms store velocity + +UNDOCUMENTED + +E: Pair lubricateU requires monodisperse particles + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_lubricateU_poly.h b/src/FLD/pair_lubricateU_poly.h index 4596a13da5..8eb8cc2287 100644 --- a/src/FLD/pair_lubricateU_poly.h +++ b/src/FLD/pair_lubricateU_poly.h @@ -43,3 +43,29 @@ class PairLubricateUPoly : public PairLubricateU { #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: Pair lubricateU/poly requires newton pair off + +UNDOCUMENTED + +E: Pair lubricateU/poly requires ghost atoms store velocity + +UNDOCUMENTED + +E: Pair lubricate/poly requires atom style sphere + +UNDOCUMENTED + +E: Pair lubricate/poly requires extended particles + +UNDOCUMENTED + +*/ diff --git a/src/FLD/pair_lubricate_poly.h b/src/FLD/pair_lubricate_poly.h index e13edd3313..f4be3abee5 100644 --- a/src/FLD/pair_lubricate_poly.h +++ b/src/FLD/pair_lubricate_poly.h @@ -36,3 +36,27 @@ class PairLubricatePoly : public PairLubricate { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair lubricate/poly requires newton pair off + +UNDOCUMENTED + +E: Pair lubricate/poly requires ghost atoms store velocity + +UNDOCUMENTED + +E: Pair lubricate/poly requires atom style sphere + +UNDOCUMENTED + +E: Pair lubricate/poly requires extended particles + +UNDOCUMENTED + +E: Using pair lubricate/poly with inconsistent fix deform remap option + +UNDOCUMENTED + +*/ diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index 8547264950..e84cc2b6f5 100644 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -105,8 +105,6 @@ elif (test $1 = 0) then rm -f ../pair_lj_class2_coul_long_gpu.cpp rm -f ../pair_lj_charmm_coul_long_gpu.cpp rm -f ../pair_coul_long_gpu.cpp - rm -f ../pair_lj_sdk_gpu.cpp - rm -f ../pair_lj_sdk_coul_long_gpu.cpp rm -f ../fix_gpu.cpp @@ -123,8 +121,6 @@ elif (test $1 = 0) then rm -f ../pair_lj_class2_coul_long_gpu.h rm -f ../pair_lj_charmm_coul_long_gpu.h rm -f ../pair_coul_long_gpu.h - rm -f ../pair_lj_sdk_gpu.h - rm -f ../pair_lj_sdk_coul_long_gpu.h rm -f ../fix_gpu.h rm -f ../gpu_extra.h diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h index fb38f7c7c5..b21310cb5b 100644 --- a/src/GPU/fix_gpu.h +++ b/src/GPU/fix_gpu.h @@ -45,3 +45,43 @@ class FixGPU : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Cannot use fix GPU with USER-CUDA mode enabled + +UNDOCUMENTED + +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 force/neigh with triclinic box + +This is a current limitation of the GPU implementation +in LAMMPS. + +E: Cannot use force/hybrid_neigh with triclinic box + +UNDOCUMENTED + +E: No OpenMP support compiled in + +UNDOCUMENTED + +E: Cannot use pair hybrid with GPU neighbor builds + +See documentation for fix gpu. + +E: Fix GPU split must be positive for hybrid pair styles + +UNDOCUMENTED + +E: Cannot use neigh_modify exclude with GPU neighbor builds + +This is a current limitation of the GPU implementation +in LAMMPS. + +*/ diff --git a/src/GPU/pair_coul_long_gpu.h b/src/GPU/pair_coul_long_gpu.h index d381c83a04..b15f732ec7 100644 --- a/src/GPU/pair_coul_long_gpu.h +++ b/src/GPU/pair_coul_long_gpu.h @@ -45,3 +45,23 @@ class PairCoulLongGPU : public PairCoulLong { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Pair style coul/long/gpu requires atom attribute q + +UNDOCUMENTED + +E: Cannot use newton pair with coul/long/gpu pair style + +UNDOCUMENTED + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/GPU/pair_gayberne_gpu.h b/src/GPU/pair_gayberne_gpu.h index 656ca5eed0..5e182f5127 100644 --- a/src/GPU/pair_gayberne_gpu.h +++ b/src/GPU/pair_gayberne_gpu.h @@ -46,3 +46,27 @@ class PairGayBerneGPU : public PairGayBerne { } #endif #endif + +/* ERROR/WARNING messages: + +E: Pair gayberne requires atom style ellipsoid + +UNDOCUMENTED + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with gayberne/gpu pair style + +UNDOCUMENTED + +E: Pair gayberne/gpu requires atom style ellipsoid + +UNDOCUMENTED + +E: Pair gayberne/gpu requires atoms with same type have same shape + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj96_cut_gpu.h b/src/GPU/pair_lj96_cut_gpu.h index e7916fbe46..992b2b8e2b 100644 --- a/src/GPU/pair_lj96_cut_gpu.h +++ b/src/GPU/pair_lj96_cut_gpu.h @@ -45,3 +45,14 @@ class PairLJ96CutGPU : public PairLJ96Cut { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with lj96/cut/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.h b/src/GPU/pair_lj_charmm_coul_long_gpu.h index f51f9d4fce..96c2e2f1ac 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.h +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.h @@ -45,3 +45,23 @@ class PairLJCharmmCoulLongGPU : public PairLJCharmmCoulLong { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Pair style lj/charmm/coul/long/gpu requires atom attribute q + +UNDOCUMENTED + +E: Cannot use newton pair with lj/charmm/coul/long/gpu pair style + +UNDOCUMENTED + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.h b/src/GPU/pair_lj_class2_coul_long_gpu.h index ea0ab27c57..7c5136d358 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.h +++ b/src/GPU/pair_lj_class2_coul_long_gpu.h @@ -45,3 +45,23 @@ class PairLJClass2CoulLongGPU : public PairLJClass2CoulLong { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Pair style lj/class2/coul/long/gpu requires atom attribute q + +UNDOCUMENTED + +E: Cannot use newton pair with lj/class2/coul/long/gpu pair style + +UNDOCUMENTED + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/GPU/pair_lj_class2_gpu.h b/src/GPU/pair_lj_class2_gpu.h index ea03bd74af..a7e286a147 100644 --- a/src/GPU/pair_lj_class2_gpu.h +++ b/src/GPU/pair_lj_class2_gpu.h @@ -45,3 +45,14 @@ class PairLJClass2GPU : public PairLJClass2 { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with lj/class2/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.h b/src/GPU/pair_lj_cut_coul_cut_gpu.h index 12108e8e9b..6deb28eaf1 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.h +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.h @@ -45,3 +45,18 @@ class PairLJCutCoulCutGPU : public PairLJCutCoulCut { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Pair style lj/cut/coul/cut/gpu requires atom attribute q + +UNDOCUMENTED + +E: Cannot use newton pair with lj/cut/coul/cut/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.h b/src/GPU/pair_lj_cut_coul_long_gpu.h index f30d8a2154..91a1784e82 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.h +++ b/src/GPU/pair_lj_cut_coul_long_gpu.h @@ -45,3 +45,23 @@ class PairLJCutCoulLongGPU : public PairLJCutCoulLong { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Pair style lj/cut/coul/long/gpu requires atom attribute q + +UNDOCUMENTED + +E: Cannot use newton pair with lj/cut/coul/long/gpu pair style + +UNDOCUMENTED + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/GPU/pair_lj_cut_gpu.h b/src/GPU/pair_lj_cut_gpu.h index 20b1bf3aee..93032a9720 100644 --- a/src/GPU/pair_lj_cut_gpu.h +++ b/src/GPU/pair_lj_cut_gpu.h @@ -45,3 +45,14 @@ class PairLJCutGPU : public PairLJCut { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with lj/cut/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj_expand_gpu.h b/src/GPU/pair_lj_expand_gpu.h index f02d10a4c4..57e8135f4d 100644 --- a/src/GPU/pair_lj_expand_gpu.h +++ b/src/GPU/pair_lj_expand_gpu.h @@ -45,3 +45,14 @@ class PairLJExpandGPU : public PairLJExpand { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with lj/expand/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp deleted file mode 100644 index 4ce92e543b..0000000000 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ /dev/null @@ -1,350 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Mike Brown (SNL) -------------------------------------------------------------------------- */ - -#include "lmptype.h" -#include "math.h" -#include "stdio.h" -#include "stdlib.h" -#include "pair_lj_sdk_coul_long_gpu.h" -#include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" -#include "domain.h" -#include "string.h" -#include "kspace.h" -#include "gpu_extra.h" - -#define EWALD_F 1.12837917 -#define EWALD_P 0.3275911 -#define A1 0.254829592 -#define A2 -0.284496736 -#define A3 1.421413741 -#define A4 -1.453152027 -#define A5 1.061405429 - -// External functions from cuda library for atom decomposition - -int cmml_gpu_init(const int ntypes, double **cutsq, int **lj_type, - double **host_lj1, double **host_lj2, double **host_lj3, - double **host_lj4, double **offset, double *special_lj, - const int nlocal, const int nall, const int max_nbors, - const int maxspecial, const double cell_size, int &gpu_mode, - FILE *screen, double **host_cut_ljsq, double host_cut_coulsq, - double *host_special_coul, const double qqrd2e, - const double g_ewald); -void cmml_gpu_clear(); -int ** cmml_gpu_compute_n(const int ago, const int inum, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, const double cpu_time, - bool &success, double *host_q, double *boxlo, - double *prd); -void cmml_gpu_compute(const int ago, const int inum, const int nall, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success, double *host_q, - const int nlocal, double *boxlo, double *prd); -double cmml_gpu_bytes(); - -#include "lj_sdk_common.h" - -using namespace LAMMPS_NS; -using namespace LJSDKParms; - -/* ---------------------------------------------------------------------- */ - -PairLJSDKCoulLongGPU::PairLJSDKCoulLongGPU(LAMMPS *lmp) : - PairLJSDKCoulLong(lmp), gpu_mode(GPU_FORCE) -{ - respa_enable = 0; - cpu_time = 0.0; -} - -/* ---------------------------------------------------------------------- - free all arrays -------------------------------------------------------------------------- */ - -PairLJSDKCoulLongGPU::~PairLJSDKCoulLongGPU() -{ - cmml_gpu_clear(); -} - -/* ---------------------------------------------------------------------- */ - -void PairLJSDKCoulLongGPU::compute(int eflag, int vflag) -{ - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; - - int nall = atom->nlocal + atom->nghost; - int inum, host_start; - - bool success = true; - int *ilist, *numneigh, **firstneigh; - if (gpu_mode != GPU_FORCE) { - inum = atom->nlocal; - firstneigh = cmml_gpu_compute_n(neighbor->ago, inum, nall, atom->x, - atom->type, domain->sublo, domain->subhi, - atom->tag, atom->nspecial, atom->special, - eflag, vflag, eflag_atom, vflag_atom, - host_start, &ilist, &numneigh, cpu_time, - success, atom->q, domain->boxlo, - domain->prd); - } else { - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - cmml_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, - ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, - vflag_atom, host_start, cpu_time, success, atom->q, - atom->nlocal, domain->boxlo, domain->prd); - } - if (!success) - error->one(FLERR,"Out of memory on GPGPU"); - - if (host_start(host_start, inum, ilist, numneigh, firstneigh); - else cpu_compute<1,0>(host_start, inum, ilist, numneigh, firstneigh); - } else cpu_compute<0,0>(host_start, inum, ilist, numneigh, firstneigh); - cpu_time = MPI_Wtime() - cpu_time; - } -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairLJSDKCoulLongGPU::init_style() -{ - if (!atom->q_flag) - error->all(FLERR,"Pair style lj/sdk/coul/long/gpu requires atom attribute q"); - if (force->newton_pair) - error->all(FLERR,"Cannot use newton pair with lj/sdk/coul/long/gpu pair style"); - - // Repeat cutsq calculation because done after call to init_style - double maxcut = -1.0; - double cut; - for (int i = 1; i <= atom->ntypes; i++) { - for (int j = i; j <= atom->ntypes; j++) { - if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { - cut = init_one(i,j); - cut *= cut; - if (cut > maxcut) - maxcut = cut; - cutsq[i][j] = cutsq[j][i] = cut; - } else - cutsq[i][j] = cutsq[j][i] = 0.0; - } - } - double cell_size = sqrt(maxcut) + neighbor->skin; - - cut_coulsq = cut_coul * cut_coul; - - // insure use of KSpace long-range solver, set g_ewald - - if (force->kspace == NULL) - error->all(FLERR,"Pair style is incompatible with KSpace style"); - g_ewald = force->kspace->g_ewald; - - // setup force tables - - if (ncoultablebits) init_tables(); - - int maxspecial=0; - if (atom->molecular) - maxspecial=atom->maxspecial; - int success = cmml_gpu_init(atom->ntypes+1, cutsq, lj_type, lj1, lj2, lj3, - lj4, offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, - cell_size, gpu_mode, screen, cut_ljsq, - cut_coulsq, force->special_coul, - force->qqrd2e, g_ewald); - GPU_EXTRA::check_flag(success,error,world); - - if (gpu_mode == GPU_FORCE) { - int irequest = neighbor->request(this); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - } -} - -/* ---------------------------------------------------------------------- */ - -double PairLJSDKCoulLongGPU::memory_usage() -{ - double bytes = Pair::memory_usage(); - return bytes + cmml_gpu_bytes(); -} - -/* ---------------------------------------------------------------------- */ -template -void PairLJSDKCoulLongGPU::cpu_compute(int start, int inum, int *ilist, - int *numneigh, int **firstneigh) -{ - int i,j,ii,jj; - double qtmp,xtmp,ytmp,ztmp; - double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; - - const double * const * const x = atom->x; - double * const * const f = atom->f; - const double * const q = atom->q; - const int * const type = atom->type; - const int nlocal = atom->nlocal; - const double * const special_coul = force->special_coul; - const double * const special_lj = force->special_lj; - const double qqrd2e = force->qqrd2e; - double fxtmp,fytmp,fztmp; - - // loop over neighbors of my atoms - - for (ii = start; ii < inum; ii++) { - i = ilist[ii]; - qtmp = q[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - fxtmp=fytmp=fztmp=0.0; - - const int itype = type[i]; - const int * const jlist = firstneigh[i]; - const int jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_lj = special_lj[sbmask(j)]; - factor_coul = special_coul[sbmask(j)]; - j &= NEIGHMASK; - - const double delx = xtmp - x[j][0]; - const double dely = ytmp - x[j][1]; - const double delz = ztmp - x[j][2]; - const double rsq = delx*delx + dely*dely + delz*delz; - const int jtype = type[j]; - - double evdwl = 0.0; - double ecoul = 0.0; - double fpair = 0.0; - - if (rsq < cutsq[itype][jtype]) { - r2inv = 1.0/rsq; - const int ljt = lj_type[itype][jtype]; - - if (rsq < cut_coulsq) { - if (!ncoultablebits || rsq <= tabinnersq) { - const double r = sqrt(rsq); - const double grij = g_ewald * r; - const double expm2 = exp(-grij*grij); - const double t = 1.0 / (1.0 + EWALD_P*grij); - const double erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; - const double prefactor = qqrd2e * qtmp*q[j]/r; - forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); - if (EFLAG) ecoul = prefactor*erfc; - if (factor_coul < 1.0) { - forcecoul -= (1.0-factor_coul)*prefactor; - if (EFLAG) ecoul -= (1.0-factor_coul)*prefactor; - } - } else { - union_int_float_t rsq_lookup; - rsq_lookup.f = rsq; - int itable = rsq_lookup.i & ncoulmask; - itable >>= ncoulshiftbits; - const double fraction = (rsq_lookup.f - rtable[itable]) * - drtable[itable]; - const double table = ftable[itable] + fraction*dftable[itable]; - forcecoul = qtmp*q[j] * table; - if (EFLAG) { - const double table2 = etable[itable] + fraction*detable[itable]; - ecoul = qtmp*q[j] * table2; - } - if (factor_coul < 1.0) { - const double table2 = ctable[itable] + fraction*dctable[itable]; - const double prefactor = qtmp*q[j] * table2; - forcecoul -= (1.0-factor_coul)*prefactor; - if (EFLAG) ecoul -= (1.0-factor_coul)*prefactor; - } - } - } else { - forcecoul = 0.0; - ecoul = 0.0; - } - - - if (rsq < cut_ljsq[itype][jtype]) { - - if (ljt == LJ12_4) { - const double r4inv=r2inv*r2inv; - forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv - - lj2[itype][jtype]); - - if (EFLAG) - evdwl = r4inv*(lj3[itype][jtype]*r4inv*r4inv - - lj4[itype][jtype]) - offset[itype][jtype]; - - } else if (ljt == LJ9_6) { - const double r3inv = r2inv*sqrt(r2inv); - const double r6inv = r3inv*r3inv; - forcelj = r6inv*(lj1[itype][jtype]*r3inv - - lj2[itype][jtype]); - if (EFLAG) - evdwl = r6inv*(lj3[itype][jtype]*r3inv - - lj4[itype][jtype]) - offset[itype][jtype]; - - } else if (ljt == LJ12_6) { - const double r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv*(lj1[itype][jtype]*r6inv - - lj2[itype][jtype]); - if (EFLAG) - evdwl = r6inv*(lj3[itype][jtype]*r6inv - - lj4[itype][jtype]) - offset[itype][jtype]; - } - - if (EFLAG) evdwl *= factor_lj; - - } else { - forcelj=0.0; - evdwl = 0.0; - } - - fpair = (forcecoul + factor_lj*forcelj) * r2inv; - - fxtmp += delx*fpair; - fytmp += dely*fpair; - fztmp += delz*fpair; - - if (EVFLAG) ev_tally_full(i,evdwl,ecoul,fpair,delx,dely,delz); - } - } - f[i][0] += fxtmp; - f[i][1] += fytmp; - f[i][2] += fztmp; - } -} diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.h b/src/GPU/pair_lj_sdk_coul_long_gpu.h deleted file mode 100644 index cb6cb4fe30..0000000000 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.h +++ /dev/null @@ -1,49 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(lj/sdk/coul/long/gpu,PairLJSDKCoulLongGPU) -PairStyle(cg/cmm/coul/long/gpu,PairLJSDKCoulLongGPU) - -#else - -#ifndef LMP_PAIR_LJ_SDK_COUL_LONG_GPU_H -#define LMP_PAIR_LJ_SDK_COUL_LONG_GPU_H - -#include "pair_lj_sdk_coul_long.h" - -namespace LAMMPS_NS { - -class PairLJSDKCoulLongGPU : public PairLJSDKCoulLong { - public: - PairLJSDKCoulLongGPU(LAMMPS *lmp); - ~PairLJSDKCoulLongGPU(); - template - void cpu_compute(int, int, int *, int *, int **); - void compute(int, int); - void init_style(); - double memory_usage(); - - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; - - private: - int gpu_mode; - double cpu_time; - int *gpulist; -}; - -} -#endif -#endif - diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp deleted file mode 100644 index bb5e7d3e0d..0000000000 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ /dev/null @@ -1,260 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing author: Mike Brown (SNL) -------------------------------------------------------------------------- */ - -#include "lmptype.h" -#include "math.h" -#include "stdio.h" -#include "stdlib.h" -#include "pair_lj_sdk_gpu.h" -#include "atom.h" -#include "atom_vec.h" -#include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "integrate.h" -#include "memory.h" -#include "error.h" -#include "neigh_request.h" -#include "universe.h" -#include "update.h" -#include "domain.h" -#include "string.h" -#include "gpu_extra.h" - -// External functions from cuda library for atom decomposition - -int cmm_gpu_init(const int ntypes, double **cutsq, int **cg_types, - double **host_lj1, double **host_lj2, double **host_lj3, - double **host_lj4, double **offset, double *special_lj, - const int nlocal, const int nall, const int max_nbors, - const int maxspecial, const double cell_size, int &gpu_mode, - FILE *screen); -void cmm_gpu_clear(); -int ** cmm_gpu_compute_n(const int ago, const int inum, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success); -void cmm_gpu_compute(const int ago, const int inum, const int nall, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success); -double cmm_gpu_bytes(); - -#include "lj_sdk_common.h" - -using namespace LAMMPS_NS; -using namespace LJSDKParms; - -/* ---------------------------------------------------------------------- */ - -PairLJSDKGPU::PairLJSDKGPU(LAMMPS *lmp) : PairLJSDK(lmp), gpu_mode(GPU_FORCE) -{ - respa_enable = 0; - cpu_time = 0.0; -} - -/* ---------------------------------------------------------------------- - free all arrays -------------------------------------------------------------------------- */ - -PairLJSDKGPU::~PairLJSDKGPU() -{ - cmm_gpu_clear(); -} - -/* ---------------------------------------------------------------------- */ - -void PairLJSDKGPU::compute(int eflag, int vflag) -{ - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; - - int nall = atom->nlocal + atom->nghost; - int inum, host_start; - - bool success = true; - int *ilist, *numneigh, **firstneigh; - if (gpu_mode != GPU_FORCE) { - inum = atom->nlocal; - firstneigh = cmm_gpu_compute_n(neighbor->ago, inum, nall, atom->x, - atom->type, domain->sublo, domain->subhi, - atom->tag, atom->nspecial, atom->special, - eflag, vflag, eflag_atom, vflag_atom, - host_start, &ilist, &numneigh, cpu_time, - success); - } else { - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - cmm_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, - ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, - vflag_atom, host_start, cpu_time, success); - } - if (!success) - error->one(FLERR,"Out of memory on GPGPU"); - - if (host_start(host_start, inum, ilist, numneigh, firstneigh); - else cpu_compute<1,0>(host_start, inum, ilist, numneigh, firstneigh); - } else cpu_compute<0,0>(host_start, inum, ilist, numneigh, firstneigh); - cpu_time = MPI_Wtime() - cpu_time; - } -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairLJSDKGPU::init_style() -{ - if (force->newton_pair) - error->all(FLERR,"Cannot use newton pair with lj/sdk/gpu pair style"); - - // Repeat cutsq calculation because done after call to init_style - double maxcut = -1.0; - double cut; - for (int i = 1; i <= atom->ntypes; i++) { - for (int j = i; j <= atom->ntypes; j++) { - if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { - cut = init_one(i,j); - cut *= cut; - if (cut > maxcut) - maxcut = cut; - cutsq[i][j] = cutsq[j][i] = cut; - } else - cutsq[i][j] = cutsq[j][i] = 0.0; - } - } - double cell_size = sqrt(maxcut) + neighbor->skin; - - int maxspecial=0; - if (atom->molecular) - maxspecial=atom->maxspecial; - int success = cmm_gpu_init(atom->ntypes+1,cutsq,lj_type,lj1,lj2,lj3,lj4, - offset, force->special_lj, atom->nlocal, - atom->nlocal+atom->nghost, 300, maxspecial, - cell_size, gpu_mode, screen); - GPU_EXTRA::check_flag(success,error,world); - - if (gpu_mode == GPU_FORCE) { - int irequest = neighbor->request(this); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - } -} - -/* ---------------------------------------------------------------------- */ - -double PairLJSDKGPU::memory_usage() -{ - double bytes = Pair::memory_usage(); - return bytes + cmm_gpu_bytes(); -} - -/* ---------------------------------------------------------------------- */ -template -void PairLJSDKGPU::cpu_compute(int start, int inum, int *ilist, - int *numneigh, int **firstneigh) -{ - int i,j,ii,jj,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,r2inv,forcelj,factor_lj; - - const double * const * const x = atom->x; - double * const * const f = atom->f; - const int * const type = atom->type; - const int nlocal = atom->nlocal; - const double * const special_lj = force->special_lj; - double fxtmp,fytmp,fztmp; - - // loop over neighbors of my atoms - - for (ii = start; ii < inum; ii++) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - fxtmp=fytmp=fztmp=0.0; - - const int itype = type[i]; - const int * const jlist = firstneigh[i]; - const int jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_lj = special_lj[sbmask(j)]; - j &= NEIGHMASK; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - jtype = type[j]; - - if (rsq < cutsq[itype][jtype]) { - r2inv = 1.0/rsq; - const int ljt = lj_type[itype][jtype]; - - if (ljt == LJ12_4) { - const double r4inv=r2inv*r2inv; - forcelj = r4inv*(lj1[itype][jtype]*r4inv*r4inv - - lj2[itype][jtype]); - - if (EFLAG) - evdwl = r4inv*(lj3[itype][jtype]*r4inv*r4inv - - lj4[itype][jtype]) - offset[itype][jtype]; - - } else if (ljt == LJ9_6) { - const double r3inv = r2inv*sqrt(r2inv); - const double r6inv = r3inv*r3inv; - forcelj = r6inv*(lj1[itype][jtype]*r3inv - - lj2[itype][jtype]); - if (EFLAG) - evdwl = r6inv*(lj3[itype][jtype]*r3inv - - lj4[itype][jtype]) - offset[itype][jtype]; - - } else if (ljt == LJ12_6) { - const double r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv*(lj1[itype][jtype]*r6inv - - lj2[itype][jtype]); - if (EFLAG) - evdwl = r6inv*(lj3[itype][jtype]*r6inv - - lj4[itype][jtype]) - offset[itype][jtype]; - } else continue; - - fpair = factor_lj*forcelj*r2inv; - - fxtmp += delx*fpair; - fytmp += dely*fpair; - fztmp += delz*fpair; - - if (EVFLAG) ev_tally_full(i,evdwl,0.0,fpair,delx,dely,delz); - } - } - f[i][0] += fxtmp; - f[i][1] += fytmp; - f[i][2] += fztmp; - } -} diff --git a/src/GPU/pair_morse_gpu.h b/src/GPU/pair_morse_gpu.h index 7023828192..7567d18ce2 100644 --- a/src/GPU/pair_morse_gpu.h +++ b/src/GPU/pair_morse_gpu.h @@ -45,3 +45,14 @@ class PairMorseGPU : public PairMorse { #endif #endif +/* ERROR/WARNING messages: + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with morse/gpu pair style + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pair_resquared_gpu.h b/src/GPU/pair_resquared_gpu.h index 54d5513a02..1e188cae6c 100644 --- a/src/GPU/pair_resquared_gpu.h +++ b/src/GPU/pair_resquared_gpu.h @@ -46,3 +46,27 @@ class PairRESquaredGPU : public PairRESquared { } #endif #endif + +/* ERROR/WARNING messages: + +E: Pair gayberne requires atom style ellipsoid + +UNDOCUMENTED + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Cannot use newton pair with resquared/gpu pair style + +UNDOCUMENTED + +E: Pair resquared/gpu requires atom style ellipsoid + +UNDOCUMENTED + +E: Pair resquared/gpu requires atoms with same type have same shape + +UNDOCUMENTED + +*/ diff --git a/src/GPU/pppm_gpu.h b/src/GPU/pppm_gpu.h index 4b971e9f39..75dac24dc1 100644 --- a/src/GPU/pppm_gpu.h +++ b/src/GPU/pppm_gpu.h @@ -53,3 +53,37 @@ class PPPMGPU : public PPPM { #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 order greater than 8 with pppm/gpu. + +UNDOCUMENTED + +E: Out of memory on GPGPU + +UNDOCUMENTED + +E: Out of range atoms - cannot compute PPPM + +One or more atoms are attempting to map their charge to a PPPM 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/GRANULAR/fix_freeze.h b/src/GRANULAR/fix_freeze.h index 0ed1b72b1b..6783253211 100644 --- a/src/GRANULAR/fix_freeze.h +++ b/src/GRANULAR/fix_freeze.h @@ -43,3 +43,22 @@ class FixFreeze : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix freeze requires atom attribute torque + +The atom style defined does not have this attribute. + +E: More than one fix freeze + +Only one of these fixes can be defined, since the granular pair +potentials access it. + +*/ diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index 1880597139..58575c6aed 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -69,3 +69,83 @@ class FixPour : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix pour requires atom attributes radius, rmass + +The atom style defined does not have these attributes. + +E: Fix pour region ID does not exist + +Self-explanatory. + +E: Must specify a region in fix pour + +The region keyword must be specified with this fix. + +E: Fix pour region does not support a bounding box + +Not all regions represent bounded volumes. You cannot use +such a region with the fix pour command. + +E: Fix pour region cannot be dynamic + +Only static regions can be used with fix pour. + +E: Insertion region extends outside simulation box + +Region specified with fix pour command extends outside the global +simulation box. + +E: Must use a z-axis cylinder with fix pour + +The axis of the cylinder region used with the fix pour command must +be oriented along the z dimension. + +E: Must use a block or cylinder region with fix pour + +Self-explanatory. + +E: Must use a block region with fix pour for 2d simulations + +Self-explanatory. + +E: No fix gravity defined for fix pour + +Cannot add poured particles without gravity to move them. + +E: Cannot use fix pour with triclinic box + +This feature is not yet supported. + +E: Gravity must point in -z to use with fix pour in 3d + +Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0. + +E: Gravity must point in -y to use with fix pour in 2d + +Gravity must be pointing "down" in a 2d box. + +E: Gravity changed since fix pour was created + +Gravity must be static and not dynamic for use with fix pour. + +W: Less insertions than requested + +Less atom insertions occurred on this timestep due to the fix pour +command than were scheduled. This is probably because there were too +many overlaps detected. + +E: Cannot change timestep with fix pour + +This fix pre-computes some values based on the timestep, so it cannot +be changed during a simulation run. + +*/ diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h index 343511c860..51732c837a 100644 --- a/src/GRANULAR/fix_wall_gran.h +++ b/src/GRANULAR/fix_wall_gran.h @@ -74,3 +74,38 @@ class FixWallGran : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix wall/gran requires atom style sphere + +UNDOCUMENTED + +E: Cannot use wall in periodic dimension + +Self-explanatory. + +E: Cannot wiggle and shear fix wall/gran + +Cannot specify both options at the same time. + +E: Invalid wiggle direction for fix wall/gran + +Self-explanatory. + +E: Invalid shear direction for fix wall/gran + +Self-explanatory. + +E: Fix wall/gran is incompatible with Pair style + +Must use a granular pair style to define the parameters needed for +this fix. + +*/ diff --git a/src/GRANULAR/pair_gran_hertz_history.h b/src/GRANULAR/pair_gran_hertz_history.h index 1b86354fb1..0cb762c4f9 100644 --- a/src/GRANULAR/pair_gran_hertz_history.h +++ b/src/GRANULAR/pair_gran_hertz_history.h @@ -36,3 +36,13 @@ class PairGranHertzHistory : public PairGranHookeHistory { #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. + +*/ diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h index 2e88fc2d46..fea3713653 100644 --- a/src/GRANULAR/pair_gran_hooke_history.h +++ b/src/GRANULAR/pair_gran_hooke_history.h @@ -65,3 +65,30 @@ class PairGranHookeHistory : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair granular requires atom style sphere + +UNDOCUMENTED + +E: Pair granular requires ghost atoms store velocity + +Use the communicate vel yes command to enable this. + +E: Pair granular with shear history requires newton pair off + +This is a current restriction of the implementation of pair +granular styles with history. + +*/ diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h index e88b8989ac..243dc71666 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -58,3 +58,51 @@ class Ewald : 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 Ewald with triclinic box + +This feature is not yet supported. + +E: Cannot use Ewald with 2d simulation + +The kspace style ewald cannot be used in 2d simulations. You can use +2d Ewald in a 3d simulation; see the kspace_modify command. + +E: Kspace style requires atom attribute q + +The atom style defined does not have these attributes. + +E: Cannot use nonperiodic boundaries with Ewald + +For kspace style ewald, 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 Ewald + +Must have periodic x,y dimensions and non-periodic z dimension to use +2d slab option with Ewald. + +E: KSpace style is incompatible with Pair style + +Setting a kspace style requires that a pair style with a long-range +Coulombic component be selected. + +E: Cannot use kspace solver on system with no charge + +No atoms in system have a non-zero charge. + +W: System is not charge neutral, net charge = %g + +The total charge on all atoms on the system is not 0.0, which +is not valid for Ewald or PPPM. + +*/ diff --git a/src/KSPACE/fft3d.h b/src/KSPACE/fft3d.h index 842c4c43f2..6bef240371 100644 --- a/src/KSPACE/fft3d.h +++ b/src/KSPACE/fft3d.h @@ -322,3 +322,6 @@ void fft_3d_destroy_plan(struct fft_plan_3d *); void factor(int, int *, int *); void bifactor(int, int *, int *); void fft_1d_only(FFT_DATA *, int, int, struct fft_plan_3d *); +/* ERROR/WARNING messages: + +*/ diff --git a/src/KSPACE/fft3d_wrap.h b/src/KSPACE/fft3d_wrap.h index a7a86bcf6e..6b73207be7 100644 --- a/src/KSPACE/fft3d_wrap.h +++ b/src/KSPACE/fft3d_wrap.h @@ -34,3 +34,11 @@ class FFT3d : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Could not create 3d FFT plan + +The FFT setup in pppm failed. + +*/ diff --git a/src/KSPACE/pair_born_coul_long.h b/src/KSPACE/pair_born_coul_long.h index 3a8c910dbd..ec60f2927f 100644 --- a/src/KSPACE/pair_born_coul_long.h +++ b/src/KSPACE/pair_born_coul_long.h @@ -55,3 +55,31 @@ class PairBornCoulLong : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style born/coul/long requires atom attribute q + +An atom style that defines this attribute must be used. + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/KSPACE/pair_buck_coul_long.h b/src/KSPACE/pair_buck_coul_long.h index 44b82d99de..01bf658892 100644 --- a/src/KSPACE/pair_buck_coul_long.h +++ b/src/KSPACE/pair_buck_coul_long.h @@ -55,3 +55,31 @@ class PairBuckCoulLong : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style buck/coul/long requires atom attribute q + +The atom style defined does not have these attributes. + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/KSPACE/pair_coul_long.h b/src/KSPACE/pair_coul_long.h index 59e2c7609d..d0920fda80 100644 --- a/src/KSPACE/pair_coul_long.h +++ b/src/KSPACE/pair_coul_long.h @@ -60,3 +60,31 @@ class PairCoulLong : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +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 + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/KSPACE/pair_lj_charmm_coul_long.h b/src/KSPACE/pair_lj_charmm_coul_long.h index 515d5d429a..09a0e1bc34 100644 --- a/src/KSPACE/pair_lj_charmm_coul_long.h +++ b/src/KSPACE/pair_lj_charmm_coul_long.h @@ -73,3 +73,40 @@ class PairLJCharmmCoulLong : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/charmm/coul/long requires atom attribute q + +The atom style defined does not have these attributes. + +E: Pair inner cutoff >= Pair outer cutoff + +The specified cutoffs for the pair style are inconsistent. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +E: Pair inner cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +E: Pair style is incompatible with KSpace style + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +*/ diff --git a/src/KSPACE/pair_lj_cut_coul_long.h b/src/KSPACE/pair_lj_cut_coul_long.h index 585f0ddb54..d43becdb87 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.h +++ b/src/KSPACE/pair_lj_cut_coul_long.h @@ -68,3 +68,31 @@ class PairLJCutCoulLong : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +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 + +If a pair style with a long-range Coulombic component is selected, +then a kspace style must also be used. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/ diff --git a/src/KSPACE/pair_lj_cut_coul_long_tip4p.h b/src/KSPACE/pair_lj_cut_coul_long_tip4p.h index 2206e0c93b..4fb036484e 100644 --- a/src/KSPACE/pair_lj_cut_coul_long_tip4p.h +++ b/src/KSPACE/pair_lj_cut_coul_long_tip4p.h @@ -47,3 +47,52 @@ class PairLJCutCoulLongTIP4P : public PairLJCutCoulLong { #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: Pair style lj/cut/coul/long/tip4p requires atom IDs + +There are no atom IDs defined in the system and the TIP4P potential +requires them to find O,H atoms with a water molecule. + +E: 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. + +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 +by a fix shake command. + +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 + +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. + +*/ diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index b3dbf1779c..5f0de670d4 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -113,3 +113,107 @@ class PPPM : 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 (yet) use PPPM with triclinic box + +This feature is not yet supported. + +E: Cannot use PPPM with 2d simulation + +The kspace style pppm cannot be used in 2d simulations. You can use +2d PPPM in a 3d simulation; see the kspace_modify command. + +E: Kspace style requires atom attribute q + +The atom style defined does not have these attributes. + +E: Cannot use nonperiodic boundaries with PPPM + +For kspace style pppm, 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 + +Must have periodic x,y dimensions and non-periodic z dimension to use +2d slab option with PPPM. + +E: PPPM 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 component be selected. + +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/TIP4P + +Specified angle type is not valid. + +E: Bad TIP4P bond type for PPPM/TIP4P + +Specified bond type is not valid. + +E: Cannot use kspace solver on system with no charge + +No atoms in system have a non-zero charge. + +W: System is not charge neutral, net charge = %g + +The total charge on all atoms on the system is not 0.0, which +is not valid for Ewald or PPPM. + +W: 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. + +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 precision. + +E: 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. + +E: 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. + +E: Out of range atoms - cannot compute PPPM + +One or more atoms are attempting to map their charge to a PPPM 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/pppm_cg.h b/src/KSPACE/pppm_cg.h index 298f4b938d..9e2fe88320 100644 --- a/src/KSPACE/pppm_cg.h +++ b/src/KSPACE/pppm_cg.h @@ -46,3 +46,29 @@ class PPPMCG : public PPPM { #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: Out of range atoms - cannot compute PPPM + +One or more atoms are attempting to map their charge to a PPPM 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/pppm_tip4p.h b/src/KSPACE/pppm_tip4p.h index 35dd747ad4..6afb0ae036 100644 --- a/src/KSPACE/pppm_tip4p.h +++ b/src/KSPACE/pppm_tip4p.h @@ -43,3 +43,37 @@ class PPPMTIP4P : public PPPM { #endif #endif + +/* ERROR/WARNING messages: + +E: Kspace style pppm/tip4p requires newton on + +UNDOCUMENTED + +E: Out of range atoms - cannot compute PPPM + +One or more atoms are attempting to map their charge to a PPPM 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. + +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. + +*/ diff --git a/src/KSPACE/remap_wrap.h b/src/KSPACE/remap_wrap.h index dd57e18d17..60ba810bd7 100644 --- a/src/KSPACE/remap_wrap.h +++ b/src/KSPACE/remap_wrap.h @@ -33,3 +33,11 @@ class Remap : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Could not create 3d remap plan + +The FFT setup in pppm failed. + +*/ diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h index 48c7947f03..df48bb98a3 100644 --- a/src/MANYBODY/fix_qeq_comb.h +++ b/src/MANYBODY/fix_qeq_comb.h @@ -52,3 +52,30 @@ class FixQEQComb : public Fix { #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 open fix qeq/comb file %s + +The output file for the fix qeq/combs command cannot be opened. +Check that the path and name are correct. + +E: Fix qeq/comb requires atom attribute q + +An atom style with charge must be used to perform charge equilibration. + +E: Must use pair_style comb with fix qeq/comb + +Self-explanatory. + +E: Fix qeq/comb group has no atoms + +Self-explanatory. + +*/ diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h index f50a3e4080..3e68846e50 100644 --- a/src/MANYBODY/pair_adp.h +++ b/src/MANYBODY/pair_adp.h @@ -92,3 +92,29 @@ class PairADP : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: No matching element in ADP potential file + +UNDOCUMENTED + +E: Cannot open ADP potential file %s + +UNDOCUMENTED + +E: Incorrect element names in ADP potential file + +UNDOCUMENTED + +*/ diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index 2f78fc4511..9d3f69b258 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -174,3 +174,42 @@ class PairAIREBO : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style AIREBO requires atom IDs + +This is a requirement to use the AIREBO potential. + +E: Pair style AIREBO requires newton pair on + +See the newton command. This is a restriction to use the AIREBO +potential. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +E: Cannot open AIREBO potential file %s + +The specified AIREBO potential file cannot be opened. Check that the +path and name are correct. + +*/ diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index 19bc849b44..25f698e7b4 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -179,3 +179,67 @@ class PairComb : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style COMB requires atom IDs + +This is a requirement to use the AIREBO potential. + +E: Pair style COMB requires newton pair on + +See the newton command. This is a restriction to use the COMB +potential. + +E: Pair style COMB requires atom attribute q + +Self-explanatory. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open COMB potential file %s + +The specified COMB potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect format in COMB potential file + +Incorrect number of words per line in the potential file. + +E: Illegal COMB parameter + +One or more of the coefficients defined in the potential file is +invalid. + +E: Potential file has duplicate entry + +The potential file for a SW or Tersoff potential has more than +one entry for the same 3 ordered elements. + +E: Potential file is missing an entry + +The potential file for a SW or Tersoff potential does not have a +needed entry. + +W: Pair COMB charge %.10f with force %.10f hit min barrier + +Something is possibly wrong with your model. + +W: Pair COMB charge %.10f with force %.10f hit max barrier + +Something is possibly wrong with your model. + +*/ diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h index 1b7b1f1f00..f31b6e2913 100644 --- a/src/MANYBODY/pair_eam.h +++ b/src/MANYBODY/pair_eam.h @@ -112,3 +112,22 @@ class PairEAM : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Cannot open EAM potential file %s + +The specified EAM potential file cannot be opened. Check that the +path and name are correct. + +*/ diff --git a/src/MANYBODY/pair_eam_alloy.h b/src/MANYBODY/pair_eam_alloy.h index f2439c027e..96abbf2efe 100644 --- a/src/MANYBODY/pair_eam_alloy.h +++ b/src/MANYBODY/pair_eam_alloy.h @@ -41,3 +41,25 @@ class PairEAMAlloy : virtual public PairEAM { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: No matching element in EAM potential file + +The EAM potential file does not contain elements that match the +requested elements. + +E: Cannot open EAM potential file %s + +The specified EAM potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect element names in EAM potential file + +The element names in the EAM file do not match those requested. + +*/ diff --git a/src/MANYBODY/pair_eam_fs.h b/src/MANYBODY/pair_eam_fs.h index 3524c81e9d..b482e843e3 100644 --- a/src/MANYBODY/pair_eam_fs.h +++ b/src/MANYBODY/pair_eam_fs.h @@ -41,3 +41,25 @@ class PairEAMFS : virtual public PairEAM { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: No matching element in EAM potential file + +The EAM potential file does not contain elements that match the +requested elements. + +E: Cannot open EAM potential file %s + +The specified EAM potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect element names in EAM potential file + +The element names in the EAM file do not match those requested. + +*/ diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h index cc4939c81c..f34cc6cc3f 100644 --- a/src/MANYBODY/pair_eim.h +++ b/src/MANYBODY/pair_eim.h @@ -99,3 +99,34 @@ class PairEIM : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Cannot open EIM potential file %s + +The specified EIM potential file cannot be opened. Check that the +path and name are correct. + +E: Could not grab global entry from EIM potential file + +Self-explanatory. + +E: Could not grab element entry from EIM potential file + +Self-explanatory + +E: Could not grab pair entry from EIM potential file + +Self-explanatory. + +*/ diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h index e46d00d9a4..aefe145b26 100644 --- a/src/MANYBODY/pair_rebo.h +++ b/src/MANYBODY/pair_rebo.h @@ -34,3 +34,13 @@ class PairREBO : public PairAIREBO { #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. + +*/ diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index ddd23df169..76b3d5528f 100755 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -68,3 +68,55 @@ class PairSW : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style Stillinger-Weber requires atom IDs + +This is a requirement to use the SW potential. + +E: Pair style Stillinger-Weber requires newton pair on + +See the newton command. This is a restriction to use the SW +potential. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open Stillinger-Weber potential file %s + +The specified SW potential file cannot be opened. Check that the path +and name are correct. + +E: Incorrect format in Stillinger-Weber potential file + +Incorrect number of words per line in the potential file. + +E: Illegal Stillinger-Weber parameter + +One or more of the coefficients defined in the potential file is +invalid. + +E: Potential file has duplicate entry + +The potential file for a SW or Tersoff potential has more than +one entry for the same 3 ordered elements. + +E: Potential file is missing an entry + +The potential file for a SW or Tersoff potential does not have a +needed entry. + +*/ diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index 92dbe635bd..b5902abba8 100755 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -127,3 +127,55 @@ class PairTersoff : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style Tersoff requires atom IDs + +This is a requirement to use the Tersoff potential. + +E: Pair style Tersoff requires newton pair on + +See the newton command. This is a restriction to use the Tersoff +potential. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open Tersoff potential file %s + +The specified Tersoff potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect format in Tersoff potential file + +Incorrect number of words per line in the potential file. + +E: Illegal Tersoff parameter + +One or more of the coefficients defined in the potential file is +invalid. + +E: Potential file has duplicate entry + +The potential file for a SW or Tersoff potential has more than +one entry for the same 3 ordered elements. + +E: Potential file is missing an entry + +The potential file for a SW or Tersoff potential does not have a +needed entry. + +*/ diff --git a/src/MANYBODY/pair_tersoff_zbl.h b/src/MANYBODY/pair_tersoff_zbl.h index 6006de1c60..c464120983 100755 --- a/src/MANYBODY/pair_tersoff_zbl.h +++ b/src/MANYBODY/pair_tersoff_zbl.h @@ -48,3 +48,25 @@ class PairTersoffZBL : public PairTersoff { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair tersoff/zbl requires metal or real units + +This is a current restriction of this pair potential. + +E: Cannot open Tersoff potential file %s + +The specified Tersoff potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect format in Tersoff potential file + +Incorrect number of words per line in the potential file. + +E: Illegal Tersoff parameter + +One or more of the coefficients defined in the potential file is +invalid. + +*/ diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h index 597a7e93f3..daac664fa4 100755 --- a/src/MC/fix_bond_break.h +++ b/src/MC/fix_bond_break.h @@ -58,3 +58,30 @@ class FixBondBreak : public Fix { #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: Invalid bond type in fix bond/break command + +Self-explanatory. + +E: Cannot use fix bond/break with non-molecular systems + +Self-explanatory. + +E: Fix bond/break requires special_bonds = 0,1,1 + +This is a restriction of the current fix bond/break implementation. + +W: Broken bonds will not alter angles, dihedrals, or impropers + +See the doc page for fix bond/break for more info on this +restriction. + +*/ diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h index a54fd5d82a..08d229accb 100755 --- a/src/MC/fix_bond_create.h +++ b/src/MC/fix_bond_create.h @@ -72,3 +72,62 @@ class FixBondCreate : public Fix { #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: Invalid atom type in fix bond/create command + +Self-explanatory. + +E: Invalid bond type in fix bond/create command + +Self-explanatory. + +E: Cannot use fix bond/create with non-molecular systems + +Self-explanatory. + +E: Inconsistent iparam/jparam values in fix bond/create command + +If itype and jtype are the same, then their maxbond and newtype +settings must also be the same. + +E: Fix bond/create cutoff is longer than pairwise cutoff + +This is not allowed because bond creation is done using the +pairwise neighbor list. + +E: Fix bond/create requires special_bonds lj = 0,1,1 + +Self-explanatory. + +E: Fix bond/create requires special_bonds coul = 0,1,1 + +Self-explanatory. + +W: Created bonds will not create angles, dihedrals, or impropers + +See the doc page for fix bond/create for more info on this +restriction. + +E: Could not count initial bonds in fix bond/create + +Could not find one of the atoms in a bond on this processor. + +E: New bond exceeded bonds per atom in fix bond/create + +See the read_data command for info on setting the "extra bond per +atom" header value to allow for additional bonds to be formed. + +E: New bond exceeded special list size in fix bond/create + +See the special_bonds extra command for info on how to leave space in +the special bonds list to allow for additional bonds to be formed. + +*/ diff --git a/src/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h index b8f991364a..ce549c4849 100644 --- a/src/MC/fix_bond_swap.h +++ b/src/MC/fix_bond_swap.h @@ -61,3 +61,57 @@ class FixBondSwap : public Fix { #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: Must use atom style with molecule IDs with fix bond/swap + +Self-explanatory. + +E: Temperature ID for fix bond/swap does not exist + +Self-explanatory. + +E: Fix bond/swap requires pair and bond styles + +Self-explanatory. + +E: Pair style does not support fix bond/swap + +The pair style does not have a single() function, so it can +not be invoked by fix bond/swap. + +W: Fix bond/swap will ignore defined angles + +See the doc page for fix bond/swap for more info on this +restriction. + +E: Fix bond/swap cannot use dihedral or improper styles + +These styles cannot be defined when using this fix. + +E: Fix bond/swap requires special_bonds = 0,1,1 + +Self-explanatory. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Group for fix_modify temp != fix group + +The fix_modify command is specifying a temperature computation that +computes a temperature on a different group of atoms than the fix +itself operates on. This is probably not what you want to do. + +*/ diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 77b9f300e9..0b1fa206c5 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -76,3 +76,37 @@ class FixGCMC : public Fix { #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: Invalid atom type in fix GCMC command + +UNDOCUMENTED + +E: Cannot do GCMC on atoms in atom_modify first group + +UNDOCUMENTED + +W: Fix GCMC may delete atom with non-zero molecule ID + +UNDOCUMENTED + +E: Fix GCMC molecule command requires atom attribute molecule + +UNDOCUMENTED + +E: Fix GCMC molecule feature does not yet work + +UNDOCUMENTED + +E: Fix GCMC incompatible with given pair_style + +UNDOCUMENTED + +*/ diff --git a/src/MC/pair_dsmc.h b/src/MC/pair_dsmc.h index 7e2b784f73..66c2f767dc 100644 --- a/src/MC/pair_dsmc.h +++ b/src/MC/pair_dsmc.h @@ -107,3 +107,29 @@ class PairDSMC : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +W: Pair dsmc: num_of_collisions > number_of_A + +Collision model in DSMC is breaking down. + +W: Pair dsmc: num_of_collisions > number_of_B + +Collision model in DSMC is breaking down. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Tried to convert a double to int, but input_double > INT_MAX + +Self-explanatory. + +*/ diff --git a/src/MEAM/pair_meam.h b/src/MEAM/pair_meam.h index 267f0e3f34..7c99150d46 100644 --- a/src/MEAM/pair_meam.h +++ b/src/MEAM/pair_meam.h @@ -103,3 +103,53 @@ class PairMEAM : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: MEAM library error %d + +A call to the MEAM Fortran library returned an error. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style MEAM requires newton pair on + +See the newton command. This is a restriction to use the MEAM +potential. + +E: Cannot open MEAM potential file %s + +The specified MEAM potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect format in MEAM potential file + +Incorrect number of words per line in the potential file. + +E: Unrecognized lattice type in MEAM file 1 + +The lattice type in an entry of the MEAM library file is not +valid. + +E: Did not find all elements in MEAM library file + +The requested elements were not found in the MEAM file. + +E: Keyword %s in MEAM parameter file not recognized + +Self-explanatory. + +E: Unrecognized lattice type in MEAM file 2 + +The lattice type in an entry of the MEAM parameter file is not +valid. + +*/ diff --git a/src/MOLECULE/angle_charmm.h b/src/MOLECULE/angle_charmm.h index affd5f1ec3..51a4554fe7 100644 --- a/src/MOLECULE/angle_charmm.h +++ b/src/MOLECULE/angle_charmm.h @@ -46,3 +46,11 @@ class AngleCharmm : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/angle_cosine.h b/src/MOLECULE/angle_cosine.h index 6b73cf50f1..064bd43bd5 100644 --- a/src/MOLECULE/angle_cosine.h +++ b/src/MOLECULE/angle_cosine.h @@ -46,3 +46,11 @@ class AngleCosine : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/angle_cosine_delta.h b/src/MOLECULE/angle_cosine_delta.h index 52399422fc..08dede2baf 100644 --- a/src/MOLECULE/angle_cosine_delta.h +++ b/src/MOLECULE/angle_cosine_delta.h @@ -36,3 +36,6 @@ class AngleCosineDelta : public AngleCosineSquared { #endif #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/MOLECULE/angle_cosine_periodic.h b/src/MOLECULE/angle_cosine_periodic.h index fa0a56ab89..5c0aeb1195 100644 --- a/src/MOLECULE/angle_cosine_periodic.h +++ b/src/MOLECULE/angle_cosine_periodic.h @@ -47,3 +47,11 @@ class AngleCosinePeriodic : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/angle_cosine_squared.h b/src/MOLECULE/angle_cosine_squared.h index ee6ce023f2..e3d1f52da4 100644 --- a/src/MOLECULE/angle_cosine_squared.h +++ b/src/MOLECULE/angle_cosine_squared.h @@ -46,3 +46,11 @@ class AngleCosineSquared : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/angle_harmonic.h b/src/MOLECULE/angle_harmonic.h index 7c13d926fb..84d219ee1f 100644 --- a/src/MOLECULE/angle_harmonic.h +++ b/src/MOLECULE/angle_harmonic.h @@ -46,3 +46,11 @@ class AngleHarmonic : public Angle { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/angle_hybrid.h b/src/MOLECULE/angle_hybrid.h index 8f12bcb3db..8f00c7adaf 100644 --- a/src/MOLECULE/angle_hybrid.h +++ b/src/MOLECULE/angle_hybrid.h @@ -57,3 +57,39 @@ class AngleHybrid : public Angle { #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: Angle style hybrid cannot use same pair style twice + +Self-explanatory. + +E: Angle style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Angle style hybrid cannot have none as an argument + +Self-explanatory. + +E: Angle coeff for hybrid has invalid style + +Angle style hybrid uses another angle style as one of its +coefficients. The angle style used in the angle_coeff command or read +from a restart file is not recognized. + +E: Invoked angle equil angle on angle style none + +Self-explanatory. + +E: Invoked angle single on angle style none + +Self-explanatory. + +*/ diff --git a/src/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h index b404408349..fe3df9cae8 100644 --- a/src/MOLECULE/angle_table.h +++ b/src/MOLECULE/angle_table.h @@ -74,3 +74,46 @@ class AngleTable : public Angle { #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: Unknown table style in angle style table + +Self-explanatory. + +E: Illegal number of angle table entries + +There must be at least 2 table entries. + +E: Invalid angle table length + +Length must be 2 or greater. + +E: Angle table must range from 0 to 180 degrees + +Self-explanatory. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Did not find keyword in table file + +Keyword used in pair_coeff command was not found in table file. + +E: Invalid keyword in angle table parameters + +Self-explanatory. + +E: Angle table parameters did not set N + +List of angle table parameters must include N setting. + +*/ diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index def4f67743..e340c3296c 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -69,3 +69,20 @@ class AtomVecAngle : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index 6f7c793033..0da71d3b21 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -65,3 +65,20 @@ class AtomVecBond : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index 8749c183de..c188c14265 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -76,3 +76,20 @@ class AtomVecFull : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index 6b3fa40038..66c1ddb1ae 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -74,3 +74,20 @@ class AtomVecMolecular : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/MOLECULE/bond_fene.h b/src/MOLECULE/bond_fene.h index 6fb262c332..ff6112d84c 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -48,3 +48,28 @@ class BondFENE : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +W: FENE bond too long: %ld %d %d %g + +UNDOCUMENTED + +E: Bad FENE bond + +Two atoms in a FENE bond have become so far apart that the bond cannot +be computed. + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +W: Use special bonds = 0,1,1 with bond style fene + +Most FENE models need this setting for the special_bonds command. + +W: FENE bond too long: %ld %g + +UNDOCUMENTED + +*/ diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h index 89f28c4bf3..4c51067380 100644 --- a/src/MOLECULE/bond_fene_expand.h +++ b/src/MOLECULE/bond_fene_expand.h @@ -48,3 +48,28 @@ class BondFENEExpand : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +W: FENE bond too long: %ld %d %d %g + +UNDOCUMENTED + +E: Bad FENE bond + +Two atoms in a FENE bond have become so far apart that the bond cannot +be computed. + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +W: Use special bonds = 0,1,1 with bond style fene/expand + +Most FENE models need this setting for the special_bonds command. + +W: FENE bond too long: %ld %g + +UNDOCUMENTED + +*/ diff --git a/src/MOLECULE/bond_harmonic.h b/src/MOLECULE/bond_harmonic.h index 87eefd6a0d..7594fe2251 100644 --- a/src/MOLECULE/bond_harmonic.h +++ b/src/MOLECULE/bond_harmonic.h @@ -46,3 +46,11 @@ class BondHarmonic : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/bond_morse.h b/src/MOLECULE/bond_morse.h index 1dcf3653e1..e5bcdbe8f2 100644 --- a/src/MOLECULE/bond_morse.h +++ b/src/MOLECULE/bond_morse.h @@ -46,3 +46,11 @@ class BondMorse : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/bond_nonlinear.h b/src/MOLECULE/bond_nonlinear.h index 8d715e2e61..c3051af18b 100644 --- a/src/MOLECULE/bond_nonlinear.h +++ b/src/MOLECULE/bond_nonlinear.h @@ -46,3 +46,11 @@ class BondNonlinear : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h index 628d2c237b..528e76e09d 100644 --- a/src/MOLECULE/bond_quartic.h +++ b/src/MOLECULE/bond_quartic.h @@ -48,3 +48,25 @@ class BondQuartic : public Bond { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style does not support bond_style quartic + +The pair style does not have a single() function, so it can +not be invoked by bond_style quartic. + +E: Bond style quartic cannot be used with 3,4-body interactions + +No angle, dihedral, or improper styles can be defined when using +bond style quartic. + +E: Bond style quartic requires special_bonds = 1,1,1 + +This is a restriction of the current bond quartic implementation. + +*/ diff --git a/src/MOLECULE/bond_table.h b/src/MOLECULE/bond_table.h index 810693262f..31c335cb42 100644 --- a/src/MOLECULE/bond_table.h +++ b/src/MOLECULE/bond_table.h @@ -75,3 +75,46 @@ class BondTable : public Bond { #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: Unknown table style in bond style table + +Self-explanatory. + +E: Illegal number of bond table entries + +There must be at least 2 table entries. + +E: Invalid bond table length + +Length must be 2 or greater. + +E: Bond table values are not increasing + +The values in the tabulated file must be monotonically increasing. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Did not find keyword in table file + +Keyword used in pair_coeff command was not found in table file. + +E: Invalid keyword in bond table parameters + +Self-explanatory. + +E: Bond table parameters did not set N + +List of bond table parameters must include N setting. + +*/ diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h index f00a6e1a6d..3055b27035 100644 --- a/src/MOLECULE/dihedral_charmm.h +++ b/src/MOLECULE/dihedral_charmm.h @@ -48,3 +48,28 @@ class DihedralCharmm : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +E: Incorrect multiplicity arg for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +E: Incorrect weight arg for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +E: Dihedral charmm is incompatible with Pair style + +Dihedral style charmm must be used with a pair style charmm +in order for the 1-4 epsilon/sigma parameters to be defined. + +*/ diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h index 1645cf5017..3952442053 100644 --- a/src/MOLECULE/dihedral_harmonic.h +++ b/src/MOLECULE/dihedral_harmonic.h @@ -45,3 +45,23 @@ class DihedralHarmonic : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +E: Incorrect sign arg for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +E: Incorrect multiplicity arg for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/dihedral_helix.h b/src/MOLECULE/dihedral_helix.h index a6a4261dae..b604f056d4 100644 --- a/src/MOLECULE/dihedral_helix.h +++ b/src/MOLECULE/dihedral_helix.h @@ -44,3 +44,15 @@ class DihedralHelix : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/dihedral_hybrid.h b/src/MOLECULE/dihedral_hybrid.h index 9c4b734996..bee1e58b20 100644 --- a/src/MOLECULE/dihedral_hybrid.h +++ b/src/MOLECULE/dihedral_hybrid.h @@ -55,3 +55,25 @@ class DihedralHybrid : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +E: Dihedral style hybrid cannot use same dihedral style twice + +Self-explanatory. + +E: Dihedral style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Dihedral style hybrid cannot have none as an argument + +Self-explanatory. + +E: Dihedral coeff for hybrid has invalid style + +Dihedral style hybrid uses another dihedral style as one of its +coefficients. The dihedral style used in the dihedral_coeff command +or read from a restart file is not recognized. + +*/ diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index da4d46fe71..e06fd6ad70 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -44,3 +44,15 @@ class DihedralMultiHarmonic : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h index 772ae6e6b1..d72e589f98 100644 --- a/src/MOLECULE/dihedral_opls.h +++ b/src/MOLECULE/dihedral_opls.h @@ -44,3 +44,15 @@ class DihedralOPLS : public Dihedral { #endif #endif + +/* ERROR/WARNING messages: + +W: Dihedral problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +E: Incorrect args for dihedral coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h index 86de363a15..b081d4d09d 100644 --- a/src/MOLECULE/improper_cvff.h +++ b/src/MOLECULE/improper_cvff.h @@ -45,3 +45,15 @@ class ImproperCvff : public Improper { #endif #endif + +/* ERROR/WARNING messages: + +W: Improper problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +E: Incorrect args for improper coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h index b3d5ef81f6..aa6642b9f4 100644 --- a/src/MOLECULE/improper_harmonic.h +++ b/src/MOLECULE/improper_harmonic.h @@ -44,3 +44,15 @@ class ImproperHarmonic : public Improper { #endif #endif + +/* ERROR/WARNING messages: + +W: Improper problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +E: Incorrect args for improper coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/improper_hybrid.h b/src/MOLECULE/improper_hybrid.h index 8e866fbf21..6a542811bf 100644 --- a/src/MOLECULE/improper_hybrid.h +++ b/src/MOLECULE/improper_hybrid.h @@ -54,3 +54,25 @@ class ImproperHybrid : public Improper { #endif #endif + +/* ERROR/WARNING messages: + +E: Improper style hybrid cannot use same improper style twice + +Self-explanatory. + +E: Improper style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Improper style hybrid cannot have none as an argument + +Self-explanatory. + +E: Improper coeff for hybrid has invalid style + +Improper style hybrid uses another improper style as one of its +coefficients. The improper style used in the improper_coeff command +or read from a restart file is not recognized. + +*/ diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h index 483979826e..fb549f6a86 100644 --- a/src/MOLECULE/improper_umbrella.h +++ b/src/MOLECULE/improper_umbrella.h @@ -44,3 +44,15 @@ class ImproperUmbrella : public Improper { #endif #endif + +/* ERROR/WARNING messages: + +W: Improper problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +E: Incorrect args for improper coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.h b/src/MOLECULE/pair_hbond_dreiding_lj.h index 1304743b8d..942a5bfa47 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.h +++ b/src/MOLECULE/pair_hbond_dreiding_lj.h @@ -64,3 +64,41 @@ class PairHbondDreidingLJ : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair inner cutoff >= Pair outer cutoff + +The specified cutoffs for the pair style are inconsistent. + +E: Pair style hbond/dreiding requires molecular system + +Self-explanatory. + +E: Pair style hbond/dreiding requires atom IDs + +Self-explanatory. + +E: Pair style hbond/dreiding requires an atom map, see atom_modify + +Self-explanatory. + +E: Pair style hbond/dreiding requires newton pair on + +See the newton command for details. + +E: No pair hbond/dreiding coefficients set + +Self-explanatory. + +*/ diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.h b/src/MOLECULE/pair_hbond_dreiding_morse.h index 05eabb2e16..a9cd5037be 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.h +++ b/src/MOLECULE/pair_hbond_dreiding_morse.h @@ -38,3 +38,35 @@ class PairHbondDreidingMorse : public PairHbondDreidingLJ { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair inner cutoff >= Pair outer cutoff + +The specified cutoffs for the pair style are inconsistent. + +E: Pair style hbond/dreiding requires molecular system + +Self-explanatory. + +E: Pair style hbond/dreiding requires atom IDs + +Self-explanatory. + +E: Pair style hbond/dreiding requires an atom map, see atom_modify + +Self-explanatory. + +E: Pair style hbond/dreiding requires newton pair on + +See the newton command for details. + +E: No pair hbond/dreiding coefficients set + +Self-explanatory. + +*/ diff --git a/src/MOLECULE/pair_lj_charmm_coul_charmm.h b/src/MOLECULE/pair_lj_charmm_coul_charmm.h index 2b3dae2274..4e85a54c58 100644 --- a/src/MOLECULE/pair_lj_charmm_coul_charmm.h +++ b/src/MOLECULE/pair_lj_charmm_coul_charmm.h @@ -56,3 +56,25 @@ class PairLJCharmmCoulCharmm : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/charmm/coul/charmm requires atom attribute q + +The atom style defined does not have these attributes. + +E: Pair inner cutoff >= Pair outer cutoff + +The specified cutoffs for the pair style are inconsistent. + +*/ diff --git a/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h b/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h index 902ec39708..5f6f111ae9 100644 --- a/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h +++ b/src/OPT/pair_lj_cut_coul_long_tip4p_opt.h @@ -48,3 +48,12 @@ class PairLJCutCoulLongTIP4POpt : public PairLJCutCoulLongTIP4P { #endif #endif + +/* ERROR/WARNING messages: + +E: TIP4P hydrogen is missing + +The TIP4P pairwise computation failed to find the correct H atom +within a water molecule. + +*/ diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index ca59123a1c..6b5c59511a 100755 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -64,3 +64,24 @@ class AtomVecPeri : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +E: Invalid mass value + +Self-explanatory. + +*/ diff --git a/src/PERI/compute_damage_atom.h b/src/PERI/compute_damage_atom.h index 3252928947..a09272faf4 100644 --- a/src/PERI/compute_damage_atom.h +++ b/src/PERI/compute_damage_atom.h @@ -42,3 +42,22 @@ class ComputeDamageAtom : public Compute { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +W: More than one compute damage/atom + +It is not efficient to use compute ke/atom more than once. + +E: Compute damage/atom requires peridynamic potential + +Damage is a Peridynamic-specific metric. It requires you +to be running a Peridynamics simulation. + +*/ diff --git a/src/PERI/fix_peri_neigh.h b/src/PERI/fix_peri_neigh.h index c823403a46..19fda12d6a 100644 --- a/src/PERI/fix_peri_neigh.h +++ b/src/PERI/fix_peri_neigh.h @@ -71,3 +71,12 @@ class FixPeriNeigh : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Duplicate particle in PeriDynamic bond - simulation box is too small + +This is likely because your box length is shorter than 2 times +the bond length. + +*/ diff --git a/src/PERI/pair_peri_lps.h b/src/PERI/pair_peri_lps.h index 602172ffa4..3d382acdf6 100644 --- a/src/PERI/pair_peri_lps.h +++ b/src/PERI/pair_peri_lps.h @@ -63,3 +63,48 @@ class PairPeriLPS : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style peri requires atom style peri + +UNDOCUMENTED + +E: Pair peri requires an atom map, see atom_modify + +Even for atomic systems, an atom map is required to find Peridynamic +bonds. Use the atom_modify command to define one. + +E: Pair peri requires a lattice be defined + +Use the lattice command for this purpose. + +E: Pair peri lattice is not identical in x, y, and z + +The lattice defined by the lattice command must be cubic. + +E: Fix peri neigh does not exist + +Somehow a fix that the pair style defines has been deleted. + +E: Divide by 0 in influence function of pair peri/lps + +This should not normally occur. It is likely a problem with your +model. + +*/ diff --git a/src/PERI/pair_peri_pmb.h b/src/PERI/pair_peri_pmb.h index 1065ba5233..4b4d1a7646 100644 --- a/src/PERI/pair_peri_pmb.h +++ b/src/PERI/pair_peri_pmb.h @@ -56,3 +56,43 @@ class PairPeriPMB : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style peri requires atom style peri + +UNDOCUMENTED + +E: Pair peri requires an atom map, see atom_modify + +Even for atomic systems, an atom map is required to find Peridynamic +bonds. Use the atom_modify command to define one. + +E: Pair peri requires a lattice be defined + +Use the lattice command for this purpose. + +E: Pair peri lattice is not identical in x, y, and z + +The lattice defined by the lattice command must be cubic. + +E: Fix peri neigh does not exist + +Somehow a fix that the pair style defines has been deleted. + +*/ diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h index 8d41964099..7bb2ab22af 100644 --- a/src/POEMS/fix_poems.h +++ b/src/POEMS/fix_poems.h @@ -113,3 +113,81 @@ class FixPOEMS : public Fix { #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: Could not find fix poems group ID + +A group ID used in the fix poems command does not exist. + +E: Must use a molecular atom style with fix poems molecule + +Self-explanatory. + +E: No rigid bodies defined + +The fix specification did not end up defining any rigid bodies. + +E: Atom in too many rigid bodies - boost MAXBODY + +Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines +the maximum number of rigid bodies a single atom can belong to (i.e. a +multibody joint). The bodies you have defined exceed this limit. + +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 poems + +It is not efficient to use fix poems more than once. + +E: POEMS fix must come before NPT/NPH fix + +NPT/NPH fix must be defined in input script after all poems fixes, +else the fix contribution to the pressure virial is incorrect. + +E: Insufficient Jacobi rotations for POEMS body + +Eigensolve for rigid body was not sufficiently accurate. + +E: Rigid body has degenerate moment of inertia + +Fix poems will only work with bodies (collections of atoms) that have +non-zero principal moments of inertia. This means they must be 3 or +more non-collinear atoms, even with joint atoms removed. + +E: Bad principal moments + +Fix rigid did not compute the principal moments of inertia of a rigid +group of atoms correctly. + +E: Cannot open fix poems file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +W: No joints between rigid bodies, use fix rigid instead + +The bodies defined by fix poems are not connected by joints. POEMS +will integrate the body motion, but it would be more efficient to use +fix rigid. + +E: Cyclic loop in joint connections + +Fix poems cannot (yet) work with coupled bodies whose joints connect +the bodies in a ring (or cycle). + +E: Tree structure in joint connections + +Fix poems cannot (yet) work with coupled bodies whose joints connect +the bodies in a tree structure. + +*/ diff --git a/src/REAX/fix_reax_bonds.h b/src/REAX/fix_reax_bonds.h index a4c2f7098d..dadf0a7db0 100644 --- a/src/REAX/fix_reax_bonds.h +++ b/src/REAX/fix_reax_bonds.h @@ -47,3 +47,27 @@ class FixReaxBonds : public Fix { #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 open fix reax/bonds file %s + +The output file for the fix reax/bonds command cannot be opened. +Check that the path and name are correct. + +E: Cannot use fix reax/bonds without pair_style reax + +Self-explantory. + +E: Fix reax/bonds numbonds > nsbmax_most + +The limit of the number of bonds expected by the ReaxFF force field +was exceeded. + +*/ diff --git a/src/REAX/pair_reax.h b/src/REAX/pair_reax.h index a051c97dc0..f9f87dd003 100644 --- a/src/REAX/pair_reax.h +++ b/src/REAX/pair_reax.h @@ -94,3 +94,49 @@ class PairREAX : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Reax_defs.h setting for NATDEF is too small + +Edit the setting in the ReaxFF library and re-compile the +library and re-build LAMMPS. + +E: Reax_defs.h setting for NNEIGHMAXDEF is too small + +Edit the setting in the ReaxFF library and re-compile the +library and re-build LAMMPS. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Cannot currently use pair reax with pair hybrid + +This is not yet supported. + +E: Pair style reax requires atom IDs + +This is a requirement to use the ReaxFF potential. + +E: Pair style reax requires newton pair on + +This is a requirement to use the ReaxFF potential. + +W: Not using real units with pair reax + +This is most likely an error, unless you have created your own ReaxFF +parameter file in a different set of units. + +E: Invalid REAX atom type + +There is a mis-match between LAMMPS atom types and the elements +listed in the ReaxFF force field file. + +*/ diff --git a/src/REPLICA/compute_event_displace.h b/src/REPLICA/compute_event_displace.h index 21cf8d09f7..a8b197b840 100644 --- a/src/REPLICA/compute_event_displace.h +++ b/src/REPLICA/compute_event_displace.h @@ -43,3 +43,26 @@ class ComputeEventDisplace : 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: Distance must be > 0 for compute event/displace + +Self-explanatory. + +E: Could not find compute event/displace fix ID + +Self-explanatory. + +E: Compute event/displace has invalid fix event assigned + +This is an internal LAMMPS error. Please report it to the +developers. + +*/ diff --git a/src/REPLICA/fix_event.h b/src/REPLICA/fix_event.h index 41ce7f261a..6f8db48788 100644 --- a/src/REPLICA/fix_event.h +++ b/src/REPLICA/fix_event.h @@ -49,3 +49,13 @@ class FixEvent : public Fix { } #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/ diff --git a/src/REPLICA/fix_event_prd.h b/src/REPLICA/fix_event_prd.h index b1312d8de8..11dcbb361e 100644 --- a/src/REPLICA/fix_event_prd.h +++ b/src/REPLICA/fix_event_prd.h @@ -51,3 +51,13 @@ class FixEventPRD : public FixEvent { #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. + +*/ diff --git a/src/REPLICA/fix_event_tad.h b/src/REPLICA/fix_event_tad.h index 97e1ad29df..e754504771 100644 --- a/src/REPLICA/fix_event_tad.h +++ b/src/REPLICA/fix_event_tad.h @@ -49,3 +49,13 @@ class FixEventTAD : public FixEvent { #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. + +*/ diff --git a/src/REPLICA/fix_neb.h b/src/REPLICA/fix_neb.h index 06b2c24ca6..140ad60694 100644 --- a/src/REPLICA/fix_neb.h +++ b/src/REPLICA/fix_neb.h @@ -55,3 +55,21 @@ class FixNEB : public Fix { #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: Potential energy ID for fix neb does not exist + +Self-explanatory. + +E: Atom count changed in fix neb + +This is not allowed in a NEB calculation. + +*/ diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h index 363396764c..bc88426e4d 100644 --- a/src/REPLICA/neb.h +++ b/src/REPLICA/neb.h @@ -62,3 +62,64 @@ class NEB : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: NEB command before simulation box is defined + +Self-explanatory. + +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 NEB with a single replica + +Self-explanatory. + +E: Can only use NEB with 1-processor replicas + +This is current restriction for NEB as implemented in LAMMPS. + +E: Cannot use NEB with atom_modify sort enabled + +This is current restriction for NEB implemented in LAMMPS. + +E: Cannot use NEB unless atom map exists + +Use the atom_modify command to create an atom map. + +E: NEB requires use of fix neb + +Self-explanatory. + +E: NEB requires damped dynamics minimizer + +Use a different minimization style. + +E: Too many timesteps for NEB + +You must use a number of timesteps that fit in a 32-bit integer +for NEB. + +E: Too many timesteps + +UNDOCUMENTED + +E: Incorrect format in NEB coordinate file + +Self-explanatory. + +E: Cannot open gzipped file + +LAMMPS is attempting to open a gzipped version of the specified file +but was unsuccessful. Check that the path and name are correct. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +*/ diff --git a/src/REPLICA/prd.h b/src/REPLICA/prd.h index c060718de6..69c3d38e55 100644 --- a/src/REPLICA/prd.h +++ b/src/REPLICA/prd.h @@ -73,3 +73,71 @@ class PRD : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: PRD command before simulation box is defined + +The prd command cannot be used before a read_data, +read_restart, or create_box command. + +E: Cannot use PRD with multi-processor replicas unless atom map exists + +Use the atom_modify command to create an atom map. + +W: Running PRD with only one replica + +This is allowed, but you will get no parallel speed-up. + +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: Invalid t_event in prd command + +Self-explanatory. + +E: PRD nsteps must be multiple of t_event + +Self-explanatory. + +E: PRD t_corr must be multiple of t_event + +Self-explanatory. + +E: Could not find compute ID for PRD + +Self-explanatory. + +W: Resetting reneighboring criteria during PRD + +A PRD simulation requires that neigh_modify settings be delay = 0, +every = 1, check = yes. Since these settings were not in place, +LAMMPS changed them and will restore them to their original values +after the PRD simulation. + +E: Too many timesteps + +UNDOCUMENTED + +E: Cannot use PRD with a time-dependent fix defined + +PRD alters the timestep in ways that will mess up these fixes. + +E: Cannot use PRD with a time-dependent region defined + +PRD alters the timestep in ways that will mess up these regions. + +E: Cannot use PRD with atom_modify sort enabled + +This is a current restriction of PRD. You must turn off sorting, +which is enabled by default, via the atom_modify command. + +E: Too many iterations + +You must use a number of iterations that fit in a 32-bit integer +for minimization. + +*/ diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h index 84143f37c2..b9962ad5fa 100644 --- a/src/REPLICA/tad.h +++ b/src/REPLICA/tad.h @@ -86,3 +86,69 @@ class TAD : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Tad command before simulation box is defined + +Self-explanatory. + +E: Cannot use TAD with a single replica for NEB + +NEB requires multiple replicas. + +E: Can only use TAD with 1-processor replicas for NEB + +This is current restriction for NEB as implemented in LAMMPS. + +E: Cannot use TAD with atom_modify sort enabled for NEB + +This is a current restriction of NEB. + +E: Cannot use TAD unless atom map exists for NEB + +See atom_modify map command to set this. + +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: Invalid t_event in tad command + +The value must be greater than 0. + +E: TAD nsteps must be multiple of t_event + +Self-explanatory. + +E: Invalid delta_conf in tad command + +The value must be between 0 and 1 inclusive. + +E: Invalid tmax in tad command + +The value must be greater than 0.0. + +E: Could not find compute ID for TAD + +Self-explanatory. + +W: Resetting reneighboring criteria during TAD + +A TAD simulation requires that neigh_modify settings be delay = 0, +every = 1, check = yes. Since these settings were not in place, +LAMMPS changed them and will restore them to their original values +after the PRD simulation. + +E: Too many timesteps + +UNDOCUMENTED + +E: Too many iterations + +You must use a number of iterations that fit in a 32-bit integer +for minimization. + +*/ diff --git a/src/REPLICA/temper.h b/src/REPLICA/temper.h index 58c3a7aa7e..abda20d76b 100644 --- a/src/REPLICA/temper.h +++ b/src/REPLICA/temper.h @@ -57,3 +57,50 @@ class Temper : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Must have more than one processor partition to temper + +Cannot use the temper command with only one processor partition. Use +the -partition command-line option. + +E: Temper command before simulation box is defined + +The temper 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: Tempering fix ID is not defined + +The fix ID specified by the temper command does not exist. + +E: Invalid frequency in temper command + +Nevery must be > 0. + +E: Non integer # of swaps in temper command + +Swap frequency in temper command must evenly divide the total # of +timesteps. + +E: Tempering temperature fix is not valid + +The fix specified by the temper command is not one that controls +temperature (nvt or langevin). + +E: Too many timesteps + +UNDOCUMENTED + +E: Tempering could not find thermo_pe compute + +This compute is created by the thermo command. It must have been +explicitly deleted by a uncompute command. + +*/ diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index 080a6057eb..c75b49d1a4 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -52,3 +52,23 @@ class VerletSplit : public Verlet { #endif #endif + +/* ERROR/WARNING messages: + +E: Verlet/split requires 2 partitions + +UNDOCUMENTED + +E: Verlet/split requires Rspace partition size be multiple of Kspace partition size + +UNDOCUMENTED + +E: Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim + +UNDOCUMENTED + +W: No Kspace calculation with verlet/split + +UNDOCUMENTED + +*/ diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h index 3d101b9212..7ae2da37c0 100644 --- a/src/SHOCK/fix_append_atoms.h +++ b/src/SHOCK/fix_append_atoms.h @@ -54,3 +54,49 @@ class FixAppendAtoms : public Fix { #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: Only zhi currently implemented for append_atoms + +UNDOCUMENTED + +E: Append boundary must be shrink/minimum + +UNDOCUMENTED + +E: Only zhi currently implemented for append_atom + +UNDOCUMENTED + +E: Bad fix ID in fix append_atoms command + +UNDOCUMENTED + +E: Cannot use append_atoms in periodic dimension + +UNDOCUMENTED + +E: Cannot append atoms to a triclinic box + +UNDOCUMENTED + +E: Use of fix append_atoms with undefined lattice + +UNDOCUMENTED + +E: Fix ID for fix ave/spatial does not exist + +Self-explanatory. + +E: must define lattice to append_atoms + +UNDOCUMENTED + +*/ diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h index 7046b8ac9d..26ce3b1c9f 100644 --- a/src/SHOCK/fix_msst.h +++ b/src/SHOCK/fix_msst.h @@ -104,3 +104,64 @@ class FixMSST : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix msst tscale must satisfy 0 <= tscale < 1 + +Self-explanatory. + +E: Fix msst requires a periodic box + +Self-explanatory. + +E: Cannot use fix msst without per-type mass defined + +Self-explanatory. + +E: Could not find fix msst compute ID + +Self-explanatory. + +E: Fix msst compute ID does not compute temperature + +Self-explanatory. + +E: Fix msst compute ID does not compute pressure + +Self-explanatory. + +E: Fix msst compute ID does not compute potential energy + +Self-explanatory. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Temperature for MSST is not for group all + +User-assigned temperature to MSST fix does not compute temperature for +all atoms. Since MSST computes a global pressure, the kinetic energy +contribution from the temperature is assumed to also be for all atoms. +Thus the pressure used by MSST could be inaccurate. + +E: Could not find fix_modify pressure ID + +The compute ID for computing pressure does not exist. + +E: Fix_modify pressure ID does not compute pressure + +The compute ID assigned to the fix must compute pressure. + +*/ diff --git a/src/SHOCK/fix_nphug.h b/src/SHOCK/fix_nphug.h index f70ebf632e..0cf9ea0c21 100644 --- a/src/SHOCK/fix_nphug.h +++ b/src/SHOCK/fix_nphug.h @@ -59,3 +59,29 @@ class FixNPHug : public FixNH { #endif #endif + +/* ERROR/WARNING messages: + +E: Invalid argument for fix nphug + +UNDOCUMENTED + +E: Temperature control must be used with fix nphug + +UNDOCUMENTED + +E: Pressure control must be used with fix nphug + +UNDOCUMENTED + +E: Potential energy ID for fix nvt/nph/npt does not exist + +UNDOCUMENTED + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/ diff --git a/src/SHOCK/fix_wall_piston.h b/src/SHOCK/fix_wall_piston.h index 46d4cdee68..67d9827a3f 100644 --- a/src/SHOCK/fix_wall_piston.h +++ b/src/SHOCK/fix_wall_piston.h @@ -44,3 +44,37 @@ class FixWallPiston : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix wall/piston command only available at zlo + +UNDOCUMENTED + +E: Must shrink-wrap piston boundary + +UNDOCUMENTED + +E: Illegal fix wall/piston velocity + +UNDOCUMENTED + +E: Cannot use wall in periodic dimension + +Self-explanatory. + +E: Use of fix wall/piston with undefined lattice + +UNDOCUMENTED + +E: NL ramp in wall/piston only implemented in zlo for now + +UNDOCUMENTED + +*/ diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h index 43d9f7c2e3..a3266ae9f4 100644 --- a/src/SRD/fix_srd.h +++ b/src/SRD/fix_srd.h @@ -251,3 +251,145 @@ class FixSRD : public Fix { #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: Could not find fix srd group ID + +Self-explanatory. + +E: Fix srd requires newton pair on + +Self-explanatory. + +E: Fix srd requires ghost atoms store velocity + +Use the communicate vel yes command to enable this. + +E: Fix SRD no-slip requires atom attribute torque + +This is because the SRD collisions will impart torque to the solute +particles. + +E: Cannot change timestep once fix srd is setup + +This is because various SRD properties depend on the timestep +size. + +E: Cannot use fix wall/srd more than once + +Nor is their a need to since multiple walls can be specified +in one command. + +W: Fix SRD walls overlap but fix srd overlap not set + +You likely want to set this in your input script. + +E: Using fix srd with inconsistent fix deform remap option + +When shearing the box in an SRD simulation, the remap v option for fix +deform needs to be used. + +W: Using fix srd with box deformation but no SRD thermostat + +UNDOCUMENTED + +W: Fix srd SRD moves may trigger frequent reneighboring + +This is because the SRD particles may move long distances. + +E: Fix SRD: bad search bin assignment + +Something has gone wrong in your SRD model; try using more +conservative settings. + +E: Fix SRD: bad stencil bin for big particle + +Something has gone wrong in your SRD model; try using more +conservative settings. + +E: Fix SRD: too many big particles in bin + +Reset the ATOMPERBIN parameter at the top of fix_srd.cpp +to a larger value, and re-compile the code. + +E: Fix SRD: too many walls in bin + +This should not happen unless your system has been setup incorrectly. + +E: Fix SRD: bad bin assignment for SRD advection + +Something has gone wrong in your SRD model; try using more +conservative settings. + +E: SRD particle %d started inside big particle %d on step %ld bounce %d\n + +UNDOCUMENTED + +E: Bad quadratic solve for particle/line collision + +UNDOCUMENTED + +E: Bad quadratic solve for particle/tri collision + +UNDOCUMENTED + +W: Fix srd particle moved outside valid domain + +This may indicate a problem with your simulation parameters. + +E: Big particle in fix srd cannot be point particle + +Big particles must be extended spheriods or ellipsoids. + +E: Cannot use lines with fix srd unless overlap is set + +UNDOCUMENTED + +E: Cannot use tris with fix srd unless overlap is set + +UNDOCUMENTED + +E: Fix srd requires SRD particles all have same mass + +Self-explanatory. + +E: Fewer SRD bins than processors in some dimension + +This is not allowed. Make your SRD bin size smaller. + +E: SRD bins for fix srd are not cubic enough + +The bin shape is not within tolerance of cubic. + +E: SRD bin size for fix srd differs from user request + +Fix SRD had to adjust the bin size to fit the simulation box. + +E: Fix srd lamda must be >= 0.6 of SRD grid size + +This is a requirement for accuracy reasons. + +W: SRD bin shifting turned on due to small lamda + +This is done to try to preserve accuracy. + +W: Fix srd grid size > 1/4 of big particle diameter + +This may cause accuracy problems. + +W: Fix srd viscosity < 0.0 due to low SRD density + +This may cause accuracy problems. + +W: Fix srd particles may move > big particle diameter + +This may cause accuracy problems. + +*/ diff --git a/src/SRD/fix_wall_srd.h b/src/SRD/fix_wall_srd.h index 172451b45f..d3d1eb68c9 100644 --- a/src/SRD/fix_wall_srd.h +++ b/src/SRD/fix_wall_srd.h @@ -57,3 +57,42 @@ class FixWallSRD : public Fix { #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: Wall defined twice in fix wall/srd command + +Self-explanatory. + +E: Cannot use fix wall/srd in periodic dimension + +Self-explanatory. + +E: Cannot use fix wall/srd zlo/zhi for a 2d simulation + +Self-explanatory. + +E: Use of fix wall with undefined lattice + +Must use lattice command with fix wall command if units option is set +to lattice. + +E: Cannot use fix wall/srd without fix srd + +Self-explanatory. + +E: Variable name for fix wall/srd does not exist + +Self-explanatory. + +E: Variable for fix wall/srd is invalid style + +Only equal-style variables can be used. + +*/ diff --git a/src/XTC/dump_xtc.h b/src/XTC/dump_xtc.h index 5b43d2f46a..d6aee90bec 100644 --- a/src/XTC/dump_xtc.h +++ b/src/XTC/dump_xtc.h @@ -61,3 +61,48 @@ class DumpXTC : public Dump { #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: Invalid dump xtc filename + +Filenames used with the dump xtc style cannot be binary or compressed +or cause multiple files to be written. + +E: Too many atoms for dump xtc + +The system size must fit in a 32-bit integer to use this dump +style. + +E: Dump xtc requires sorting by atom ID + +Use the dump_modify sort command to enable this. + +E: Cannot set dump_modify flush for dump xtc + +Self-explanatory. + +E: Cannot use variable every setting for dump xtc + +The format of this file requires snapshots at regular intervals. + +E: Cannot change dump_modify every for dump xtc + +The frequency of writing dump xtc snapshots cannot be changed. + +E: Cannot open dump file + +The output file for the dump command cannot be opened. Check that the +path and name are correct. + +E: Too big a timestep for dump xtc + +The timestep must fit in a 32-bit integer to use this dump style. + +*/ diff --git a/src/angle.h b/src/angle.h index 95a35a5a5a..948ee071c3 100644 --- a/src/angle.h +++ b/src/angle.h @@ -55,3 +55,17 @@ class Angle : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Angle coeffs are not set + +No angle coefficients have been assigned in the data file or via the +angle_coeff command. + +E: All angle coeffs are not set + +All angle coefficients must be set in the data file or by the +angle_coeff command before running a simulation. + +*/ diff --git a/src/atom.h b/src/atom.h index 98cd6b83c4..6ddd280f01 100644 --- a/src/atom.h +++ b/src/atom.h @@ -229,3 +229,139 @@ class Atom : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Invalid atom style + +The choice of atom style is unknown. + +E: Could not find atom_modify first group ID + +Self-explanatory. + +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_modify map command after simulation box is defined + +The atom_modify map command cannot be used after a read_data, +read_restart, or create_box command. + +E: Atom_modify sort and first options cannot be used together + +Self-explanatory. + +E: Cannot create an atom map unless atoms have IDs + +The simulation requires a mapping from global atom IDs to local atoms, +but the atoms that have been defined have no IDs. + +E: Incorrect atom format in data file + +Number of values per atom line in the data file is not consistent with +the atom style. + +E: Incorrect velocity format in data file + +Each atom style defines a format for the Velocity section +of the data file. The read-in lines do not match. + +E: Invalid atom ID in Velocities section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Incorrect bonus data format in data file + +UNDOCUMENTED + +E: Invalid atom ID in Bonus section of data file + +UNDOCUMENTED + +E: Invalid atom ID in Bonds section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Invalid bond type in Bonds section of data file + +Bond type must be positive integer and within range of specified bond +types. + +E: Invalid atom ID in Angles section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Invalid angle type in Angles section of data file + +Angle type must be positive integer and within range of specified angle +types. + +E: Invalid atom ID in Dihedrals section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Invalid dihedral type in Dihedrals section of data file + +Dihedral type must be positive integer and within range of specified +dihedral types. + +E: Invalid atom ID in Impropers section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Invalid improper type in Impropers section of data file + +Improper type must be positive integer and within range of specified +improper types. + +E: Cannot set mass for this atom style + +This atom style does not support mass settings for each atom type. +Instead they are defined on a per-atom basis in the data file. + +E: Invalid mass line in data file + +Self-explanatory. + +E: Invalid type for mass set + +Mass command must set a type from 1-N where N is the number of atom +types. + +E: Invalid mass value + +Self-explanatory. + +E: All masses are not set + +For atom styles that define masses for each atom type, all masses must +be set in the data file or by the mass command before running a +simulation. They must also be set before using the velocity +command. + +E: Atom sort did not operate correctly + +This is an internal LAMMPS error. Please report it to the +developers. + +E: Atom sorting has bin size = 0.0 + +The neighbor cutoff is being used as the bin size, but it is zero. +Thus you must explicitly list a bin size in the atom_modify sort +command or turn off sorting. + +E: Too many atom sorting bins + +This is likely due to an immense simulation box that has blown up +to a large size. + +*/ diff --git a/src/atom_vec.h b/src/atom_vec.h index 35cae37bb6..f07e9e8e60 100644 --- a/src/atom_vec.h +++ b/src/atom_vec.h @@ -95,3 +95,6 @@ class AtomVec : protected Pointers { } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index 34fb3779a7..4503b50a74 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -59,3 +59,20 @@ class AtomVecAtomic : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h index eb9fb91054..d2b6b75189 100644 --- a/src/atom_vec_charge.h +++ b/src/atom_vec_charge.h @@ -63,3 +63,20 @@ class AtomVecCharge : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index 0020eb5f28..36244ad815 100755 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -92,3 +92,32 @@ class AtomVecEllipsoid : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +E: Invalid density in Atoms section of data file + +Density value cannot be <= 0.0. + +E: Assigning ellipsoid parameters to non-ellipsoid atom + +UNDOCUMENTED + +E: Invalid shape in Ellipsoids section of data file + +UNDOCUMENTED + +*/ diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index 8d157b8aba..4f2f2d1851 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -68,3 +68,34 @@ class AtomVecHybrid : public AtomVec { #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: Atom style hybrid cannot use same atom style twice + +Self-explanatory. + +E: Atom style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index 3dd6d6e37c..ca35e9be46 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -94,3 +94,44 @@ class AtomVecLine : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Atom_style line can only be used in 2d simulations + +UNDOCUMENTED + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +E: Invalid density in Atoms section of data file + +Density value cannot be <= 0.0. + +E: Assigning line parameters to non-line atom + +UNDOCUMENTED + +E: Inconsistent line segment in data file + +UNDOCUMENTED + +E: BAD VECLINE PTRS: %s: %d %d: %d\n + +UNDOCUMENTED + +E: BAD VECLINE COUNT: %s: %d %d: %d %d\n + +UNDOCUMENTED + +*/ diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index 78357b7d1a..1df8aaa2da 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -72,3 +72,28 @@ class AtomVecSphere : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +E: Invalid radius in Atoms section of data file + +Radius must be >= 0.0. + +E: Invalid density in Atoms section of data file + +Density value cannot be <= 0.0. + +*/ diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index 33f3e9cd6e..61368404e1 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -95,3 +95,44 @@ class AtomVecTri : public AtomVec { #endif #endif + +/* ERROR/WARNING messages: + +E: Atom_style tri can only be used in 3d simulations + +UNDOCUMENTED + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +E: Invalid density in Atoms section of data file + +Density value cannot be <= 0.0. + +E: Assigning tri parameters to non-tri atom + +UNDOCUMENTED + +E: Invalid shape in Triangles section of data file + +UNDOCUMENTED + +E: Inconsistent triangle in data file + +UNDOCUMENTED + +E: Insufficient Jacobi rotations for triangle + +UNDOCUMENTED + +*/ diff --git a/src/bond.h b/src/bond.h index 5ba822f52a..8c72d19e8e 100644 --- a/src/bond.h +++ b/src/bond.h @@ -54,3 +54,17 @@ class Bond : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Bond coeffs are not set + +No bond coefficients have been assigned in the data file or via the +bond_coeff command. + +E: All bond coeffs are not set + +All bond coefficients must be set in the data file or by the +bond_coeff command before running a simulation. + +*/ diff --git a/src/bond_hybrid.h b/src/bond_hybrid.h index 6c607ec6c4..058524161e 100644 --- a/src/bond_hybrid.h +++ b/src/bond_hybrid.h @@ -59,3 +59,39 @@ class BondHybrid : public Bond { #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: Bond style hybrid cannot use same pair style twice + +Self-explanatory. + +E: Bond style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Bond style hybrid cannot have none as an argument + +Self-explanatory. + +E: Bond coeff for hybrid has invalid style + +Bond style hybrid uses another bond style as one of its coefficients. +The bond style used in the bond_coeff command or read from a restart +file is not recognized. + +E: Invoked bond equil distance on bond style none + +Self-explanatory. + +E: Invoked bond single on bond style none + +Self-explanatory. + +*/ diff --git a/src/change_box.h b/src/change_box.h index eb0c7f4e88..9399dcad8e 100644 --- a/src/change_box.h +++ b/src/change_box.h @@ -34,3 +34,35 @@ class ChangeBox : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Change_box command before simulation box is defined + +Self-explanatory. + +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: Change_box operation is invalid + +Cannot change orthogonal box to orthogonal or a triclinic box to +triclinic. + +E: Cannot change box to orthogonal when tilt is non-zero + +Self-explanatory + +E: Cannot change box with dumps defined + +Self-explanatory. + +E: Cannot change box with certain fixes defined + +The change_box command cannot be used when fix ave/spatial or +fix/deform are defined . + +*/ diff --git a/src/comm.h b/src/comm.h index 4ab8d18422..55633db9b9 100644 --- a/src/comm.h +++ b/src/comm.h @@ -118,3 +118,58 @@ class Comm : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Bad grid of processors + +The 3d grid of processors defined by the processors command does not +match the number of processors LAMMPS is being run on. + +E: Processor count in z must be 1 for 2d simulation + +Self-explanatory. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Invalid group in communicate command + +Self-explanatory. + +E: Communicate group != atom_modify first group + +Self-explanatory. + +E: Invalid cutoff in communicate command + +Specified cutoff must be >= 0.0. + +E: Cannot use processors part command without using partitions + +UNDOCUMENTED + +E: Invalid partitions in processors part command + +UNDOCUMENTED + +E: Sending partition in processors part command is already a sender + +UNDOCUMENTED + +E: Receiving partition in processors part command is already a receiver + +UNDOCUMENTED + +E: Processors grid numa and map style are incompatible + +UNDOCUMENTED + +E: Processors part option and grid style are incompatible + +UNDOCUMENTED + +*/ diff --git a/src/compute.h b/src/compute.h index b0f9709df4..899f8243e3 100644 --- a/src/compute.h +++ b/src/compute.h @@ -132,3 +132,38 @@ class Compute : protected Pointers { } #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 ID must be alphanumeric or underscore characters + +Self-explanatory. + +E: Could not find compute group ID + +Self-explanatory. + +E: Compute does not allow an extra compute or fix to be reset + +This is an internal LAMMPS error. Please report it to the +developers. + +W: Atom with molecule ID = 0 included in compute molecule group + +The group used in a compute command that operates on moleclues +includes atoms with no molecule ID. This is probably not what you +want. + +W: One or more compute molecules has atoms not in group + +The group used in a compute command that operates on moleclues does +not include all the atoms in some molecules. This is probably not +what you want. + +*/ diff --git a/src/compute_angle_local.h b/src/compute_angle_local.h index 0c3ece25da..77858a418d 100644 --- a/src/compute_angle_local.h +++ b/src/compute_angle_local.h @@ -48,3 +48,25 @@ class ComputeAngleLocal : 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 angle/local used when angles are not allowed + +The atom style does not support angles. + +E: Invalid keyword in compute angle/local command + +Self-explanatory. + +E: No angle style is defined for compute angle/local + +Self-explanatory. + +*/ diff --git a/src/compute_atom_molecule.h b/src/compute_atom_molecule.h index 39acb6a5da..7e87ca7a2a 100644 --- a/src/compute_atom_molecule.h +++ b/src/compute_atom_molecule.h @@ -53,3 +53,74 @@ class ComputeAtomMolecule : 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 atom/molecule requires molecular atom style + +Self-explanatory. + +E: Compute ID for compute atom/molecule does not exist + +Self-explanatory. + +E: Compute atom/molecule compute does not calculate per-atom values + +Self-explanatory. + +E: Compute atom/molecule compute does not calculate a per-atom vector + +Self-explanatory. + +E: Compute atom/molecule compute does not calculate a per-atom array + +Self-explanatory. + +E: Compute atom/molecule compute array is accessed out-of-range + +Self-explanatory. + +E: Fix ID for compute atom/molecule does not exist + +Self-explanatory. + +E: Compute atom/molecule fix does not calculate per-atom values + +Self-explanatory. + +E: Compute atom/molecule fix does not calculate a per-atom vector + +Self-explanatory. + +E: Compute atom/molecule fix does not calculate a per-atom array + +Self-explanatory. + +E: Compute atom/molecule fix array is accessed out-of-range + +Self-explanatory. + +E: Variable name for compute atom/molecule does not exist + +Self-explanatory. + +E: Compute atom/molecule variable is not atom-style variable + +Self-explanatory. + +E: Molecule count changed in compute atom/molecule + +Number of molecules must remain constant over time. + +E: Fix used in compute atom/molecule not computed at compatible time + +The fix must produce per-atom quantities on timesteps that the compute +needs them. + +*/ diff --git a/src/compute_bond_local.h b/src/compute_bond_local.h index be2724f08a..902cd6bac2 100644 --- a/src/compute_bond_local.h +++ b/src/compute_bond_local.h @@ -48,3 +48,25 @@ class ComputeBondLocal : 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 bond/local used when bonds are not allowed + +The atom style does not support bonds. + +E: Invalid keyword in compute bond/local command + +Self-explanatory. + +E: No bond style is defined for compute bond/local + +Self-explanatory. + +*/ diff --git a/src/compute_centro_atom.h b/src/compute_centro_atom.h index 44553aec65..51a9a19211 100644 --- a/src/compute_centro_atom.h +++ b/src/compute_centro_atom.h @@ -48,3 +48,22 @@ class ComputeCentroAtom : 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 centro/atom requires a pair style be defined + +This is because the computation of the centro-symmetry values +uses a pairwise neighbor list. + +W: More than one compute centro/atom + +It is not efficient to use compute centro/atom more than once. + +*/ diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h index 4b9dd61c98..510d9bf126 100644 --- a/src/compute_cluster_atom.h +++ b/src/compute_cluster_atom.h @@ -46,3 +46,30 @@ class ComputeClusterAtom : 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: Cannot use compute cluster/atom unless atoms have IDs + +Atom IDs are used to identify clusters. + +E: Compute cluster/atom requires a pair style be defined + +This is so that the pair style defines a cutoff distance which +is used to find clusters. + +E: Compute cluster/atom cutoff is longer than pairwise cutoff + +Cannot identify clusters beyond cutoff. + +W: More than one compute cluster/atom + +It is not efficient to use compute cluster/atom more than once. + +*/ diff --git a/src/compute_cna_atom.h b/src/compute_cna_atom.h index a9876f42fd..3913480dca 100644 --- a/src/compute_cna_atom.h +++ b/src/compute_cna_atom.h @@ -46,3 +46,40 @@ class ComputeCNAAtom : 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 cna/atom requires a pair style be defined + +Self-explantory. + +E: Compute cna/atom cutoff is longer than pairwise cutoff + +Self-explantory. + +W: Compute cna/atom cutoff may be too large to find ghost atom neighbors + +The neighbor cutoff used may not encompass enough ghost atoms +to perform this operation correctly. + +W: More than one compute cna/atom defined + +It is not efficient to use compute cna/atom more than once. + +W: Too many neighbors in CNA for %d atoms + +More than the maximum # of neighbors was found multiple times. This +was unexpected. + +W: Too many common neighbors in CNA %d times + +More than the maximum # of neighbors was found multiple times. This +was unexpected. + +*/ diff --git a/src/compute_com.h b/src/compute_com.h index 476e599cf7..7f4cb82a95 100644 --- a/src/compute_com.h +++ b/src/compute_com.h @@ -39,3 +39,13 @@ class ComputeCOM : 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. + +*/ diff --git a/src/compute_com_molecule.h b/src/compute_com_molecule.h index 4e6220d603..80dee03030 100644 --- a/src/compute_com_molecule.h +++ b/src/compute_com_molecule.h @@ -44,3 +44,21 @@ class ComputeCOMMolecule : 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 com/molecule requires molecular atom style + +Self-explanatory. + +E: Molecule count changed in compute com/molecule + +Number of molecules must remain constant over time. + +*/ diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h index 82d89961dc..b9b7af64c3 100644 --- a/src/compute_coord_atom.h +++ b/src/compute_coord_atom.h @@ -44,3 +44,26 @@ class ComputeCoordAtom : 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 coord/atom requires a pair style be defined + +Self-explantory. + +E: Compute coord/atom cutoff is longer than pairwise cutoff + +Cannot compute coordination at distances longer than the pair cutoff, +since those atoms are not in the neighbor list. + +W: More than one compute coord/atom + +It is not efficient to use compute coord/atom more than once. + +*/ diff --git a/src/compute_dihedral_local.h b/src/compute_dihedral_local.h index 2683cc4776..3aaadb154a 100644 --- a/src/compute_dihedral_local.h +++ b/src/compute_dihedral_local.h @@ -48,3 +48,25 @@ class ComputeDihedralLocal : 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 dihedral/local used when dihedrals are not allowed + +The atom style does not support dihedrals. + +E: Invalid keyword in compute dihedral/local command + +Self-explanatory. + +E: No dihedral style is defined for compute dihedral/local + +Self-explanatory. + +*/ diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h index 7f43047b13..ba8c8b8f04 100644 --- a/src/compute_displace_atom.h +++ b/src/compute_displace_atom.h @@ -43,3 +43,17 @@ class ComputeDisplaceAtom : 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: Could not find compute displace/atom fix ID + +Self-explanatory. + +*/ diff --git a/src/compute_erotate_sphere.h b/src/compute_erotate_sphere.h index 7c9d7dd4f0..ffb5c683df 100644 --- a/src/compute_erotate_sphere.h +++ b/src/compute_erotate_sphere.h @@ -39,3 +39,17 @@ class ComputeERotateSphere : 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 erotate/sphere requires atom style sphere + +UNDOCUMENTED + +*/ diff --git a/src/compute_group_group.h b/src/compute_group_group.h index a3e76407e4..cddcdda298 100644 --- a/src/compute_group_group.h +++ b/src/compute_group_group.h @@ -47,3 +47,26 @@ class ComputeGroupGroup : 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 group/group group ID does not exist + +Self-explanatory. + +E: No pair style defined for compute group/group + +Cannot calculate group interactions without a pair style defined. + +E: Pair style does not support compute group/group + +The pair_style does not have a single() function, so it cannot be +invokded by the compute group/group command. + +*/ diff --git a/src/compute_gyration.h b/src/compute_gyration.h index d24a889141..9ecab47eef 100644 --- a/src/compute_gyration.h +++ b/src/compute_gyration.h @@ -39,3 +39,13 @@ class ComputeGyration : 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. + +*/ diff --git a/src/compute_gyration_molecule.h b/src/compute_gyration_molecule.h index ae720048e4..952feb2110 100644 --- a/src/compute_gyration_molecule.h +++ b/src/compute_gyration_molecule.h @@ -45,3 +45,21 @@ class ComputeGyrationMolecule : 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 gyration/molecule requires molecular atom style + +Self-explanatory. + +E: Molecule count changed in compute gyration/molecule + +Number of molecules must remain constant over time. + +*/ diff --git a/src/compute_heat_flux.h b/src/compute_heat_flux.h index 2994b1e9a9..26c5a9e778 100644 --- a/src/compute_heat_flux.h +++ b/src/compute_heat_flux.h @@ -40,3 +40,29 @@ class ComputeHeatFlux : 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: Could not find compute heat/flux compute ID + +Self-explanatory. + +E: Compute heat/flux compute ID does not compute ke/atom + +Self-explanatory. + +E: Compute heat/flux compute ID does not compute pe/atom + +Self-explanatory. + +E: Compute heat/flux compute ID does not compute stress/atom + +Self-explanatory. + +*/ diff --git a/src/compute_improper_local.h b/src/compute_improper_local.h index fa97afc715..60028bdb84 100644 --- a/src/compute_improper_local.h +++ b/src/compute_improper_local.h @@ -48,3 +48,25 @@ class ComputeImproperLocal : 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 improper/local used when impropers are not allowed + +The atom style does not support impropers. + +E: Invalid keyword in compute improper/local command + +Self-explanatory. + +E: No improper style is defined for compute improper/local + +Self-explanatory. + +*/ diff --git a/src/compute_ke.h b/src/compute_ke.h index 188debb3c3..7bb4b4cfa5 100644 --- a/src/compute_ke.h +++ b/src/compute_ke.h @@ -38,3 +38,13 @@ class ComputeKE : 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. + +*/ diff --git a/src/compute_ke_atom.h b/src/compute_ke_atom.h index 7057dc33ec..9a1265402b 100644 --- a/src/compute_ke_atom.h +++ b/src/compute_ke_atom.h @@ -41,3 +41,17 @@ class ComputeKEAtom : public Compute { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +W: More than one compute ke/atom + +It is not efficient to use compute ke/atom more than once. + +*/ diff --git a/src/compute_msd.h b/src/compute_msd.h index b93511abe5..f4cc93d502 100644 --- a/src/compute_msd.h +++ b/src/compute_msd.h @@ -42,3 +42,17 @@ class ComputeMSD : 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: Could not find compute msd fix ID + +Self-explanatory. + +*/ diff --git a/src/compute_msd_molecule.h b/src/compute_msd_molecule.h index a31e0e6141..3c1a59f6e2 100644 --- a/src/compute_msd_molecule.h +++ b/src/compute_msd_molecule.h @@ -46,3 +46,21 @@ class ComputeMSDMolecule : 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 msd/molecule requires molecular atom style + +Self-explanatory. + +E: Molecule count changed in compute msd/molecule + +Number of molecules must remain constant over time. + +*/ diff --git a/src/compute_pair.h b/src/compute_pair.h index cf0e955ad9..ff37eb6e04 100644 --- a/src/compute_pair.h +++ b/src/compute_pair.h @@ -43,3 +43,27 @@ class ComputePair : 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 pair must use group all + +Pair styles accumlate energy on all atoms. + +E: Unrecognized pair style in compute pair command + +Self-explanatory. + +E: Energy was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied energy, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/compute_pair_local.h b/src/compute_pair_local.h index aaa8cdf4c9..bf399002d7 100644 --- a/src/compute_pair_local.h +++ b/src/compute_pair_local.h @@ -55,3 +55,30 @@ class ComputePairLocal : 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: Invalid keyword in compute pair/local command + +Self-explanatory. + +E: No pair style is defined for compute pair/local + +Self-explanatory. + +E: Pair style does not support compute pair/local + +The pair style does not have a single() function, so it can +not be invoked by fix bond/swap. + +E: Pair style does not have single field requested by compute pair/local + +UNDOCUMENTED + +*/ diff --git a/src/compute_pe.h b/src/compute_pe.h index 47162d084e..e4a45a485c 100644 --- a/src/compute_pe.h +++ b/src/compute_pe.h @@ -39,3 +39,24 @@ class ComputePE : 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 pe must use group all + +Energies computed by potentials (pair, bond, etc) are computed on all +atoms. + +E: Energy was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied energy, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/compute_pe_atom.h b/src/compute_pe_atom.h index c53eeaca82..f4990a439a 100755 --- a/src/compute_pe_atom.h +++ b/src/compute_pe_atom.h @@ -44,3 +44,19 @@ class ComputePEAtom : 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: Per-atom energy was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied energy, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/compute_pressure.h b/src/compute_pressure.h index cab96ae619..44524228e9 100644 --- a/src/compute_pressure.h +++ b/src/compute_pressure.h @@ -51,3 +51,33 @@ class ComputePressure : 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 pressure must use group all + +Virial contributions computed by potentials (pair, bond, etc) are +computed on all atoms. + +E: Could not find compute pressure temperature ID + +The compute ID for calculating temperature does not exist. + +E: Compute pressure temperature ID does not compute temperature + +The compute ID assigned to a pressure computation must compute +temperature. + +E: Virial was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied the virial, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index 8f675b6204..41f17b46f5 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -124,3 +124,21 @@ class ComputePropertyAtom : 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 property/atom for atom property that isn't allocated + +Self-explanatory. + +E: Invalid keyword in compute property/atom command + +Self-explanatory. + +*/ diff --git a/src/compute_property_local.h b/src/compute_property_local.h index 7517c674bc..d7a2d6a612 100644 --- a/src/compute_property_local.h +++ b/src/compute_property_local.h @@ -85,3 +85,35 @@ class ComputePropertyLocal : 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 property/local cannot use these inputs together + +Only inputs that generate the same number of datums can be used +togther. E.g. bond and angle quantities cannot be mixed. + +E: Invalid keyword in compute property/local command + +Self-explanatory. + +E: Compute property/local for property that isn't allocated + +Self-explanatory. + +E: No pair style is defined for compute property/local + +Self-explanatory. + +E: Pair style does not support compute property/local + +The pair style does not have a single() function, so it can +not be invoked by fix bond/swap. + +*/ diff --git a/src/compute_property_molecule.h b/src/compute_property_molecule.h index 4317c67f6b..9c79e93bc8 100644 --- a/src/compute_property_molecule.h +++ b/src/compute_property_molecule.h @@ -50,3 +50,25 @@ class ComputePropertyMolecule : 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 property/molecule requires molecular atom style + +Self-explanatory. + +E: Invalid keyword in compute property/molecule command + +Self-explanatory. + +E: Molecule count changed in compute property/molecule + +Number of molecules must remain constant over time. + +*/ diff --git a/src/compute_rdf.h b/src/compute_rdf.h index 03f74621cb..5255abdc52 100644 --- a/src/compute_rdf.h +++ b/src/compute_rdf.h @@ -54,3 +54,17 @@ class ComputeRDF : 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 rdf requires a pair style be defined + +Self-explanatory. + +*/ diff --git a/src/compute_reduce.h b/src/compute_reduce.h index 4cf8ee513b..6fcded7e38 100644 --- a/src/compute_reduce.h +++ b/src/compute_reduce.h @@ -61,3 +61,94 @@ class ComputeReduce : 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: Region ID for compute reduce/region does not exist + +Self-explanatory. + +E: Compute reduce replace requires min or max mode + +Self-explanatory. + +E: Invalid replace values in compute reduce + +Self-explanatory. + +E: Compute ID for compute reduce does not exist + +Self-explanatory. + +E: Compute reduce compute does not calculate a per-atom vector + +Self-explanatory. + +E: Compute reduce compute does not calculate a per-atom array + +Self-explanatory. + +E: Compute reduce compute array is accessed out-of-range + +Self-explanatory. + +E: Compute reduce compute does not calculate a local vector + +Self-explanatory. + +E: Compute reduce compute does not calculate a local array + +Self-explanatory. + +E: Compute reduce compute calculates global values + +A compute that calculates peratom or local values is required. + +E: Fix ID for compute reduce does not exist + +Self-explanatory. + +E: Compute reduce fix does not calculate a per-atom vector + +Self-explanatory. + +E: Compute reduce fix does not calculate a per-atom array + +Self-explanatory. + +E: Compute reduce fix array is accessed out-of-range + +Self-explanatory. + +E: Compute reduce fix does not calculate a local vector + +Self-explanatory. + +E: Compute reduce fix does not calculate a local array + +Self-explanatory. + +E: Compute reduce fix calculates global values + +A fix that calculates peratom or local values is required. + +E: Variable name for compute reduce does not exist + +Self-explanatory. + +E: Compute reduce variable is not atom-style variable + +Self-explanatory. + +E: Fix used in compute reduce not computed at compatible time + +Fixes generate their values on specific timesteps. Compute sum is +requesting a value on a non-allowed timestep. + +*/ diff --git a/src/compute_reduce_region.h b/src/compute_reduce_region.h index 37abb3ea92..d57a20d05a 100644 --- a/src/compute_reduce_region.h +++ b/src/compute_reduce_region.h @@ -38,3 +38,12 @@ class ComputeReduceRegion : public ComputeReduce { #endif #endif + +/* ERROR/WARNING messages: + +E: Fix used in compute reduce not computed at compatible time + +Fixes generate their values on specific timesteps. Compute sum is +requesting a value on a non-allowed timestep. + +*/ diff --git a/src/compute_slice.h b/src/compute_slice.h index e80cb71397..3acd5c9662 100644 --- a/src/compute_slice.h +++ b/src/compute_slice.h @@ -45,3 +45,65 @@ class ComputeSlice : 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 ID for compute slice does not exist + +UNDOCUMENTED + +E: Compute slice compute does not calculate a global array + +UNDOCUMENTED + +E: Compute slice compute vector is accessed out-of-range + +UNDOCUMENTED + +E: Compute slice compute does not calculate a global vector + +UNDOCUMENTED + +E: Compute slice compute array is accessed out-of-range + +UNDOCUMENTED + +E: Compute slice compute does not calculate global vector or array + +UNDOCUMENTED + +E: Fix ID for compute slice does not exist + +UNDOCUMENTED + +E: Compute slice fix does not calculate a global array + +UNDOCUMENTED + +E: Compute slice fix vector is accessed out-of-range + +UNDOCUMENTED + +E: Compute slice fix does not calculate a global vector + +UNDOCUMENTED + +E: Compute slice fix array is accessed out-of-range + +UNDOCUMENTED + +E: Compute slice fix does not calculate global vector or array + +UNDOCUMENTED + +E: Fix used in compute slice not computed at compatible time + +UNDOCUMENTED + +*/ diff --git a/src/compute_stress_atom.h b/src/compute_stress_atom.h index f988a28037..641fe38406 100644 --- a/src/compute_stress_atom.h +++ b/src/compute_stress_atom.h @@ -44,3 +44,19 @@ class ComputeStressAtom : 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: Per-atom virial was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to have +tallied the virial, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/compute_temp.h b/src/compute_temp.h index 3d3c030b67..7e201f8712 100644 --- a/src/compute_temp.h +++ b/src/compute_temp.h @@ -43,3 +43,13 @@ class ComputeTemp : 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. + +*/ diff --git a/src/compute_temp_com.h b/src/compute_temp_com.h index 65ba19e72a..364ed57d9f 100644 --- a/src/compute_temp_com.h +++ b/src/compute_temp_com.h @@ -50,3 +50,13 @@ class ComputeTempCOM : 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. + +*/ diff --git a/src/compute_temp_deform.h b/src/compute_temp_deform.h index ae066856b8..fd18cce16f 100644 --- a/src/compute_temp_deform.h +++ b/src/compute_temp_deform.h @@ -52,3 +52,23 @@ class ComputeTempDeform : public Compute { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +W: Using compute temp/deform with inconsistent fix deform remap option + +Fix nvt/sllod assumes deforming atoms have a velocity profile provided +by "remap v" or "remap none" as a fix deform option. + +W: Using compute temp/deform with no fix deform defined + +This is probably an error, since it makes little sense to use +compute temp/deform in this case. + +*/ diff --git a/src/compute_temp_partial.h b/src/compute_temp_partial.h index e65c0b2191..6302d28e21 100644 --- a/src/compute_temp_partial.h +++ b/src/compute_temp_partial.h @@ -51,3 +51,17 @@ class ComputeTempPartial : 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 temp/partial cannot use vz for 2d systemx + +Self-explanatory. + +*/ diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h index 7b6fda0b46..3dc8583a6b 100644 --- a/src/compute_temp_profile.h +++ b/src/compute_temp_profile.h @@ -64,3 +64,21 @@ class ComputeTempProfile : 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 temp/profile cannot use vz for 2d systemx + +Self-explanatory. + +E: Compute temp/profile cannot bin z for 2d systems + +Self-explanatory. + +*/ diff --git a/src/compute_temp_ramp.h b/src/compute_temp_ramp.h index e343cdb6b6..c393346784 100644 --- a/src/compute_temp_ramp.h +++ b/src/compute_temp_ramp.h @@ -53,3 +53,18 @@ class ComputeTempRamp : 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: Use of compute temp/ramp with undefined lattice + +Must use lattice command with compute temp/ramp command if units +option is set to lattice. + +*/ diff --git a/src/compute_temp_region.h b/src/compute_temp_region.h index d886da5ceb..e0df3a8f62 100644 --- a/src/compute_temp_region.h +++ b/src/compute_temp_region.h @@ -48,3 +48,17 @@ class ComputeTempRegion : 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: Region ID for compute temp/region does not exist + +Self-explanatory. + +*/ diff --git a/src/compute_temp_sphere.h b/src/compute_temp_sphere.h index c0b29dce59..118e61ee79 100644 --- a/src/compute_temp_sphere.h +++ b/src/compute_temp_sphere.h @@ -49,3 +49,34 @@ class ComputeTempSphere : 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 temp/sphere requires atom style sphere + +UNDOCUMENTED + +E: Could not find compute ID for temperature bias + +Self-explanatory. + +E: Bias compute does not calculate temperature + +The specified compute must compute temperature. + +E: Bias compute does not calculate a velocity bias + +The specified compute must compute a bias for temperature. + +E: Bias compute group does not match compute group + +The specified compute must operate on the same group as the parent +compute. + +*/ diff --git a/src/compute_ti.h b/src/compute_ti.h index 02dfacff17..56d04ea8bd 100644 --- a/src/compute_ti.h +++ b/src/compute_ti.h @@ -44,3 +44,39 @@ class ComputeTI : 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: Variable name for compute ti does not exist + +Self-explanatory. + +E: Variable for compute ti is invalid style + +Self-explanatory. + +E: Compute ti pair style does not exist + +Self-explanatory. + +E: Compute ti tail when pair style does not compute tail corrections + +Self-explanatory. + +E: Compute ti kspace style does not exist + +Self-explanatory. + +E: Energy was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied energy, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +*/ diff --git a/src/create_atoms.h b/src/create_atoms.h index df6d395950..6d4fb7c3fa 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -43,3 +43,42 @@ class CreateAtoms : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Create_atoms command before simulation box is defined + +The create_atoms command cannot be used before a read_data, +read_restart, or create_box command. + +E: Cannot create_atoms after reading restart file with per-atom info + +The per-atom info was stored to be used when by a fix that you +may re-define. If you add atoms before re-defining the fix, then +there will not be a correct amount of per-atom info. + +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: Invalid atom type in create_atoms command + +The create_box command specified the range of valid atom types. +An invalid type is being requested. + +E: Create_atoms region ID does not exist + +A region ID used in the create_atoms command does not exist. + +E: Cannot create atoms with undefined lattice + +Must use the lattice command before using the create_atoms +command. + +E: Too many total atoms + +See the setting for bigint in the src/lmptype.h file. + +*/ diff --git a/src/create_box.h b/src/create_box.h index fdf12d4c2e..974e1db2d2 100644 --- a/src/create_box.h +++ b/src/create_box.h @@ -34,3 +34,32 @@ class CreateBox : protected Pointers { #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 create_box after simulation box is defined + +The create_box command cannot be used after a read_data, read_restart, +or create_box command. + +E: Cannot run 2d simulation with nonperiodic Z dimension + +Use the boundary command to make the z dimension periodic in order to +run a 2d simulation. + +E: Create_box region ID does not exist + +A region ID used in the create_box command does not exist. + +E: Create_box region does not support a bounding box + +Not all regions represent bounded volumes. You cannot use +such a region with the create_box command. + +*/ diff --git a/src/delete_atoms.h b/src/delete_atoms.h index 840c0d65dc..365c7507d9 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -48,3 +48,40 @@ class DeleteAtoms : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Delete_atoms command before simulation box is defined + +The delete_atoms command cannot be used before a read_data, +read_restart, or create_box command. + +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 delete_atoms unless atoms have IDs + +Your atoms do not have IDs, so the delete_atoms command cannot be +used. + +E: Could not find delete_atoms group ID + +Group ID used in the delete_atoms command does not exist. + +E: Could not find delete_atoms region ID + +Region ID used in the delete_atoms command does not exist. + +E: Delete_atoms requires a pair style be defined + +This is because atom deletion within a cutoff uses a pairwise +neighbor list. + +E: Delete_atoms cutoff > neighbor cutoff + +Cannot delete atoms further away than a processor knows about. + +*/ diff --git a/src/delete_bonds.h b/src/delete_bonds.h index 925d69b161..39ce872e7f 100644 --- a/src/delete_bonds.h +++ b/src/delete_bonds.h @@ -34,3 +34,54 @@ class DeleteBonds : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Delete_bonds command before simulation box is defined + +The delete_bonds command cannot be used before a read_data, +read_restart, or create_box command. + +E: Delete_bonds command with no atoms existing + +No atoms are yet defined so the delete_bonds command cannot be used. + +E: Cannot use delete_bonds with non-molecular system + +Your choice of atom style does not have bonds. + +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 find delete_bonds group ID + +Group ID used in the delete_bonds command does not exist. + +E: Bond atom missing in delete_bonds + +The delete_bonds command cannot find one or more atoms in a particular +bond on a particular processor. The pairwise cutoff is too short or +the atoms are too far apart to make a valid bond. + +E: Angle atom missing in delete_bonds + +The delete_bonds command cannot find one or more atoms in a particular +angle on a particular processor. The pairwise cutoff is too short or +the atoms are too far apart to make a valid angle. + +E: Dihedral atom missing in delete_bonds + +The delete_bonds command cannot find one or more atoms in a particular +dihedral on a particular processor. The pairwise cutoff is too short +or the atoms are too far apart to make a valid dihedral. + +E: Improper atom missing in delete_bonds + +The delete_bonds command cannot find one or more atoms in a particular +improper on a particular processor. The pairwise cutoff is too short +or the atoms are too far apart to make a valid improper. + +*/ diff --git a/src/dihedral.h b/src/dihedral.h index b41272b7ba..31f8902cbf 100644 --- a/src/dihedral.h +++ b/src/dihedral.h @@ -55,3 +55,17 @@ class Dihedral : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Dihedral coeffs are not set + +No dihedral coefficients have been assigned in the data file or via +the dihedral_coeff command. + +E: All dihedral coeffs are not set + +All dihedral coefficients must be set in the data file or by the +dihedral_coeff command before running a simulation. + +*/ diff --git a/src/displace_atoms.h b/src/displace_atoms.h index 7a3f2bc6b1..be5921e619 100644 --- a/src/displace_atoms.h +++ b/src/displace_atoms.h @@ -38,3 +38,37 @@ class DisplaceAtoms : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Displace_atoms command before simulation box is defined + +The displace_atoms 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: Cannot displace_atoms after reading restart file with per-atom info + +This is because the restart file info cannot be migrated with the +atoms. You can get around this by performing a 0-timestep run which +will assign the restart file info to actual atoms. + +E: Could not find displace_atoms group ID + +Group ID used in the displace_atoms command does not exist. + +E: Use of displace_atoms with undefined lattice + +Must use lattice command with displace_atoms command if units option +is set to lattice. + +E: Lost atoms via displace_atoms: original %ld current %ld + +UNDOCUMENTED + +*/ diff --git a/src/displace_box.h b/src/displace_box.h index a229d32a86..44df201c36 100644 --- a/src/displace_box.h +++ b/src/displace_box.h @@ -52,3 +52,54 @@ class DisplaceBox : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Displace_box command before simulation box is defined + +Self-explanatory. + +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 displace_box after reading restart file with per-atom info + +This is because the restart file info cannot be migrated with the +atoms. You can get around this by performing a 0-timestep run which +will assign the restart file info to actual atoms. + +E: Could not find displace_box group ID + +Group ID used in the displace_box command does not exist. + +E: Displace_box tilt factors require triclinic box + +Cannot use tilt factors unless the simulation box is +non-orthogonal. + +E: Cannot displace_box on a non-periodic boundary + +Self-explanatory. + +E: Use of displace_box with undefined lattice + +Must use lattice command with displace_box command if units option is +set to lattice. + +E: Fix deform volume setting is invalid + +Cannot use volume style unless other dimensions are being controlled. + +E: Induced tilt by displace_box is too large + +The final tilt value must be between -1/2 and 1/2 of the perpendicular +box length. + +E: Lost atoms via displace_box: original %ld current %ld + +UNDOCUMENTED + +*/ diff --git a/src/domain.h b/src/domain.h index 1e04ab4ab9..f330d85872 100644 --- a/src/domain.h +++ b/src/domain.h @@ -120,3 +120,54 @@ class Domain : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Box bounds are invalid + +The box boundaries specified in the read_data file are invalid. The +lo value must be less than the hi value for all 3 dimensions. + +E: Cannot skew triclinic box in z for 2d simulation + +Self-explanatory. + +E: Triclinic box must be periodic in skewed dimensions + +This is a requirement for using a non-orthogonal box. E.g. to set a +non-zero xy tilt, both x and y must be periodic dimensions. + +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. + +E: Illegal simulation box + +The lower bound of the simulation box is greater than the upper bound. + +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: Reuse of region ID + +A region ID cannot be used twice. + +E: Invalid region style + +The choice of region style is unknown. + +E: Delete region ID does not exist + +Self-explanatory. + +E: Both sides of boundary must be periodic + +Cannot specify a boundary as periodic only on the lo or hi side. Must +be periodic on both sides. + +*/ diff --git a/src/dump.h b/src/dump.h index 4f5036d75a..e6b5460287 100644 --- a/src/dump.h +++ b/src/dump.h @@ -115,3 +115,40 @@ class Dump : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Cannot dump sort on atom IDs with no atom IDs defined + +Self-explanatory. + +E: Dump sort column is invalid + +Self-explanatory. + +E: Too many atoms to dump sort + +Cannot sort when running with more than 2^31 atoms. + +E: Too much per-proc info for dump + +Number of local atoms times number of columns must fit in a 32-bit +integer for dump. + +E: Cannot open gzipped file + +LAMMPS is attempting to open a gzipped version of the specified file +but was unsuccessful. Check that the path and name are correct. + +E: Cannot open dump file + +The output file for the dump command cannot be opened. Check that the +path and name are correct. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/ diff --git a/src/dump_atom.h b/src/dump_atom.h index 0483a7d643..682b660049 100644 --- a/src/dump_atom.h +++ b/src/dump_atom.h @@ -68,3 +68,13 @@ class DumpAtom : public Dump { #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. + +*/ diff --git a/src/dump_cfg.h b/src/dump_cfg.h index bee5c1dbbb..858e0697e6 100755 --- a/src/dump_cfg.h +++ b/src/dump_cfg.h @@ -45,3 +45,23 @@ class DumpCFG : public DumpCustom { #endif #endif + +/* ERROR/WARNING messages: + +E: Dump cfg arguments must start with 'id type xs ys zs' or 'id type xsu ysu zsu' + +UNDOCUMENTED + +E: Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu + +UNDOCUMENTED + +E: Invalid keyword in dump cfg command + +Self-explanatory. + +E: Dump cfg requires one snapshot per file + +Use the wildcard "*" character in the filename. + +*/ diff --git a/src/dump_custom.h b/src/dump_custom.h index 8b7fbc34a1..623c010caf 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -171,3 +171,160 @@ class DumpCustom : public Dump { #endif #endif + +/* ERROR/WARNING messages: + +E: No dump custom arguments specified + +The dump custom command requires that atom quantities be specified to +output to dump file. + +E: Invalid attribute in dump custom command + +Self-explantory. + +E: Could not find dump custom compute ID + +The compute ID needed by dump custom to compute a per-atom quantity +does not exist. + +E: Could not find dump custom fix ID + +Self-explanatory. + +E: Dump custom and fix not computed at compatible times + +The fix must produce per-atom quantities on timesteps that dump custom +needs them. + +E: Could not find dump custom variable name + +Self-explanatory. + +E: Region ID for dump custom does not exist + +Self-explanatory. + +E: Threshhold for an atom property that isn't allocated + +A dump threshhold has been requested on a quantity that is +not defined by the atom style used in this simulation. + +E: Dumping an atom property that isn't allocated + +The chosen atom style does not define the per-atom quantity being +dumped. + +E: Dumping an atom quantity that isn't allocated + +Only per-atom quantities that are defined for the atom style being +used are allowed. + +E: Dump custom compute does not compute per-atom info + +Self-explanatory. + +E: Dump custom compute does not calculate per-atom vector + +Self-explanatory. + +E: Dump custom compute does not calculate per-atom array + +Self-explanatory. + +E: Dump custom compute vector is accessed out-of-range + +Self-explanatory. + +E: Dump custom fix does not compute per-atom info + +Self-explanatory. + +E: Dump custom fix does not compute per-atom vector + +Self-explanatory. + +E: Dump custom fix does not compute per-atom array + +Self-explanatory. + +E: Dump custom fix vector is accessed out-of-range + +Self-explanatory. + +E: Dump custom variable is not atom-style variable + +Only atom-style variables generate per-atom quantities, needed for +dump output. + +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: Dump_modify region ID does not exist + +Self-explanatory. + +E: Dump modify element names do not match atom types + +Number of element names must equal number of atom types. + +E: Invalid attribute in dump modify command + +Self-explantory. + +E: Could not find dump modify compute ID + +Self-explanatory. + +E: Dump modify compute ID does not compute per-atom info + +Self-explanatory. + +E: Dump modify compute ID does not compute per-atom vector + +Self-explanatory. + +E: Dump modify compute ID does not compute per-atom array + +Self-explanatory. + +E: Dump modify compute ID vector is not large enough + +Self-explanatory. + +E: Could not find dump modify fix ID + +Self-explanatory. + +E: Dump modify fix ID does not compute per-atom info + +Self-explanatory. + +E: Dump modify fix ID does not compute per-atom vector + +Self-explanatory. + +E: Dump modify fix ID does not compute per-atom array + +Self-explanatory. + +E: Dump modify fix ID vector is not large enough + +Self-explanatory. + +E: Could not find dump modify variable name + +Self-explanatory. + +E: Dump modify variable is not atom-style variable + +Self-explanatory. + +E: Invalid dump_modify threshhold operator + +Operator keyword used for threshold specification in not recognized. + +*/ diff --git a/src/dump_dcd.h b/src/dump_dcd.h index 80598bd1dd..a0197021b9 100644 --- a/src/dump_dcd.h +++ b/src/dump_dcd.h @@ -55,3 +55,49 @@ class DumpDCD : public Dump { #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: Invalid dump dcd filename + +Filenames used with the dump dcd style cannot be binary or compressed +or cause multiple files to be written. + +E: Too many atoms for dump dcd + +The system size must fit in a 32-bit integer to use this dump +style. + +E: Dump dcd requires sorting by atom ID + +Use the dump_modify sort command to enable this. + +E: Cannot use variable every setting for dump dcd + +The format of DCD dump files requires snapshots be output +at a constant frequency. + +E: Cannot change dump_modify every for dump dcd + +The frequency of writing dump dcd snapshots cannot be changed. + +E: Cannot open dump file + +The output file for the dump command cannot be opened. Check that the +path and name are correct. + +E: Dump dcd of non-matching # of atoms + +Every snapshot written by dump dcd must contain the same # of atoms. + +E: Too big a timestep for dump dcd + +The timestep must fit in a 32-bit integer to use this dump style. + +*/ diff --git a/src/dump_image.h b/src/dump_image.h index 844ba1c112..fd72ea3d13 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -175,3 +175,121 @@ class DumpImage : public DumpCustom { #endif #endif + +/* ERROR/WARNING messages: + +E: Invalid dump image filename + +UNDOCUMENTED + +E: Cannot dump JPG file + +UNDOCUMENTED + +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: Dump image bond not allowed with no bond types + +UNDOCUMENTED + +E: Invalid dump image theta value + +UNDOCUMENTED + +E: Dump image persp option is not yet supported + +UNDOCUMENTED + +E: Dump image requires one snapshot per file + +UNDOCUMENTED + +E: Dump image cannot perform sorting + +UNDOCUMENTED + +E: Variable name for dump image theta does not exist + +UNDOCUMENTED + +E: Variable for dump image theta is invalid style + +UNDOCUMENTED + +E: Variable name for dump image phi does not exist + +UNDOCUMENTED + +E: Variable for dump image phi is invalid style + +UNDOCUMENTED + +E: Variable name for dump image center does not exist + +UNDOCUMENTED + +E: Variable for dump image center is invalid style + +UNDOCUMENTED + +E: Variable name for dump image zoom does not exist + +UNDOCUMENTED + +E: Variable for dump image zoom is invalid style + +UNDOCUMENTED + +E: Variable name for dump image persp does not exist + +UNDOCUMENTED + +E: Variable for dump image persp is invalid style + +UNDOCUMENTED + +E: Invalid dump image element name + +UNDOCUMENTED + +E: Invalid dump image zoom value + +UNDOCUMENTED + +E: Invalid dump image persp value + +UNDOCUMENTED + +E: Invalid dump image up vector + +UNDOCUMENTED + +E: Invalid dump image color range + +UNDOCUMENTED + +E: Invalid color in dump_modify command + +UNDOCUMENTED + +E: Illega dump_modify command + +UNDOCUMENTED + +E: Invalid color map in dump_modify command + +UNDOCUMENTED + +E: Dump modify bcolor not allowed with no bond types + +UNDOCUMENTED + +E: Dump modify bdiam not allowed with no bond types + +UNDOCUMENTED + +*/ diff --git a/src/dump_local.h b/src/dump_local.h index cc2fedf96d..8fe10ca136 100644 --- a/src/dump_local.h +++ b/src/dump_local.h @@ -78,3 +78,78 @@ class DumpLocal : public Dump { #endif #endif + +/* ERROR/WARNING messages: + +E: No dump local arguments specified + +Self-explanatory. + +E: Dump local cannot sort by atom ID + +This is because dump local does not really dump per-atom info. + +E: Could not find dump local compute ID + +Self-explanatory. + +E: Could not find dump local fix ID + +Self-explanatory. + +E: Dump local and fix not computed at compatible times + +The fix must produce per-atom quantities on timesteps that dump local +needs them. + +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: Dump local count is not consistent across input fields + +Every column of output must be the same length. + +E: Invalid attribute in dump local command + +Self-explantory. + +E: Dump local compute does not compute local info + +Self-explanatory. + +E: Dump local compute does not calculate local vector + +Self-explanatory. + +E: Dump local compute does not calculate local array + +Self-explanatory. + +E: Dump local compute vector is accessed out-of-range + +Self-explanatory. + +E: Dump local fix does not compute local info + +Self-explanatory. + +E: Dump local fix does not compute local vector + +Self-explanatory. + +E: Dump local fix does not compute local array + +Self-explanatory. + +E: Dump local fix vector is accessed out-of-range + +Self-explanatory. + +E: Dump local attributes contain no compute or fix + +Self-explanatory. + +*/ diff --git a/src/dump_xyz.h b/src/dump_xyz.h index 0dc4b0be5f..57016eafc8 100644 --- a/src/dump_xyz.h +++ b/src/dump_xyz.h @@ -41,3 +41,18 @@ class DumpXYZ : public Dump { #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: Invalid dump xyz filename + +Filenames used with the dump xyz style cannot be binary or cause files +to be written by each processor. + +*/ diff --git a/src/error.h b/src/error.h index 395581dee3..28595ac876 100644 --- a/src/error.h +++ b/src/error.h @@ -35,3 +35,6 @@ class Error : protected Pointers { } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/finish.h b/src/finish.h index c2f7e8a191..09c28f975e 100644 --- a/src/finish.h +++ b/src/finish.h @@ -30,3 +30,6 @@ class Finish : protected Pointers { } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/fix.h b/src/fix.h index b1ede8b67c..59a620be7a 100644 --- a/src/fix.h +++ b/src/fix.h @@ -170,3 +170,21 @@ class Fix : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Fix ID must be alphanumeric or underscore characters + +Self-explanatory. + +E: Could not find fix group ID + +A group ID used in the fix command does not exist. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/ diff --git a/src/fix_adapt.h b/src/fix_adapt.h index b25ee0eb74..2fb9987cd6 100644 --- a/src/fix_adapt.h +++ b/src/fix_adapt.h @@ -62,3 +62,41 @@ class FixAdapt : public Fix { #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: Variable name for fix adapt does not exist + +Self-explanatory. + +E: Variable for fix adapt is invalid style + +Only equal-style variables can be used. + +E: Fix adapt pair style does not exist + +Self-explanatory + +E: Fix adapt pair style param not supported + +The pair style does not know about the parameter you specified. + +E: Fix adapt type pair range is not valid for pair hybrid sub-style + +Self-explanatory. + +E: Fix adapt kspace style does not exist + +Self-explanatory. + +E: Fix adapt requires atom attribute diameter + +The atom style being used does not specify an atom diameter. + +*/ diff --git a/src/fix_addforce.h b/src/fix_addforce.h index 82798d98ba..a8c283369b 100644 --- a/src/fix_addforce.h +++ b/src/fix_addforce.h @@ -57,3 +57,35 @@ class FixAddForce : public Fix { #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: Region ID for fix addforce does not exist + +Self-explanatory. + +E: Variable name for fix addforce does not exist + +Self-explanatory. + +E: Variable for fix addforce is invalid style + +Self-explanatory. + +E: Cannot use variable energy with constant force in fix addforce + +This is because for constant force, LAMMPS can compute the change +in energy directly. + +E: Must use variable energy with fix addforce + +Must define an energy vartiable when applyting a dynamic +force during minimization. + +*/ diff --git a/src/fix_ave_atom.h b/src/fix_ave_atom.h index 1995134f6a..10bfb34fad 100644 --- a/src/fix_ave_atom.h +++ b/src/fix_ave_atom.h @@ -55,3 +55,66 @@ class FixAveAtom : public Fix { #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 ID for fix ave/atom does not exist + +Self-explanatory. + +E: Fix ave/atom compute does not calculate per-atom values + +A compute used by fix ave/atom must generate per-atom values. + +E: Fix ave/atom compute does not calculate a per-atom vector + +A compute used by fix ave/atom must generate per-atom values. + +E: Fix ave/atom compute does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/atom compute array is accessed out-of-range + +Self-explanatory. + +E: Fix ID for fix ave/atom does not exist + +Self-explanatory. + +E: Fix ave/atom fix does not calculate per-atom values + +A fix used by fix ave/atom must generate per-atom values. + +E: Fix ave/atom fix does not calculate a per-atom vector + +A fix used by fix ave/atom must generate per-atom values. + +E: Fix ave/atom fix does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/atom fix array is accessed out-of-range + +Self-explanatory. + +E: Fix for fix ave/atom not computed at compatible time + +Fixes generate their values on specific timesteps. Fix ave/atom is +requesting a value on a non-allowed timestep. + +E: Variable name for fix ave/atom does not exist + +Self-explanatory. + +E: Fix ave/atom variable is not atom-style variable + +A variable used by fix ave/atom must generate per-atom values. + +*/ diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h index 91f2491a08..72c9e0f852 100644 --- a/src/fix_ave_correlate.h +++ b/src/fix_ave_correlate.h @@ -66,3 +66,63 @@ class FixAveCorrelate : public Fix { #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 open fix ave/correlate file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Compute ID for fix ave/correlate does not exist + +Self-explanatory. + +E: Fix ave/correlate compute does not calculate a scalar + +UNDOCUMENTED + +E: Fix ave/correlate compute does not calculate a vector + +UNDOCUMENTED + +E: Fix ave/correlate compute vector is accessed out-of-range + +UNDOCUMENTED + +E: Fix ID for fix ave/correlate does not exist + +Self-explanatory. + +E: Fix ave/correlate fix does not calculate a scalar + +UNDOCUMENTED + +E: Fix ave/correlate fix does not calculate a vector + +UNDOCUMENTED + +E: Fix ave/correlate fix vector is accessed out-of-range + +UNDOCUMENTED + +E: Fix for fix ave/correlate not computed at compatible time + +Fixes generate their values on specific timesteps. Fix ave/correlate +is requesting a value on a non-allowed timestep. + +E: Variable name for fix ave/correlate does not exist + +Self-explanatory. + +E: Fix ave/correlate variable is not equal-style variable + +UNDOCUMENTED + +*/ diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h index f365423109..4316bd72e7 100644 --- a/src/fix_ave_histo.h +++ b/src/fix_ave_histo.h @@ -73,3 +73,148 @@ class FixAveHisto : public Fix { #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 ID for fix ave/histo does not exist + +Self-explanatory. + +E: Fix ID for fix ave/histo does not exist + +Self-explanatory. + +E: Fix ave/histo input is invalid compute + +Self-explanatory. + +E: Fix ave/histo input is invalid fix + +Self-explanatory. + +E: Fix ave/histo input is invalid variable + +Self-explanatory. + +E: Fix ave/histo inputs are not all global, peratom, or local + +All inputs in a single fix ave/histo command must be of the +same style. + +E: Fix ave/histo cannot input per-atom values in scalar mode + +Self-explanatory. + +E: Fix ave/histo cannot input local values in scalar mode + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a global scalar + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a global vector + +Self-explanatory. + +E: Fix ave/histo compute vector is accessed out-of-range + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a global array + +Self-explanatory. + +E: Fix ave/histo compute array is accessed out-of-range + +Self-explanatory. + +E: Fix ave/histo compute does not calculate per-atom values + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a per-atom vector + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/histo compute does not calculate local values + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a local vector + +Self-explanatory. + +E: Fix ave/histo compute does not calculate a local array + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a global scalar + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a global vector + +Self-explanatory. + +E: Fix ave/histo fix vector is accessed out-of-range + +Self-explanatory. + +E: Fix for fix ave/histo not computed at compatible time + +Fixes generate their values on specific timesteps. Fix ave/histo is +requesting a value on a non-allowed timestep. + +E: Fix ave/histo fix does not calculate a global array + +Self-explanatory. + +E: Fix ave/histo fix array is accessed out-of-range + +Self-explanatory. + +E: Fix ave/histo fix does not calculate per-atom values + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a per-atom vector + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/histo fix does not calculate local values + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a local vector + +Self-explanatory. + +E: Fix ave/histo fix does not calculate a local array + +Self-explanatory. + +E: Variable name for fix ave/histo does not exist + +Self-explanatory. + +E: Cannot open fix ave/histo file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +*/ diff --git a/src/fix_ave_spatial.h b/src/fix_ave_spatial.h index fcf1bf0224..ece55f48fc 100644 --- a/src/fix_ave_spatial.h +++ b/src/fix_ave_spatial.h @@ -80,3 +80,97 @@ class FixAveSpatial : public Fix { #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 fix ave/spatial z for 2 dimensional model + +Self-explanatory. + +E: Same dimension twice in fix ave/spatial + +Self-explanatory. + +E: Region ID for fix ave/spatial does not exist + +Self-explanatory. + +E: Cannot open fix ave/spatial file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Compute ID for fix ave/spatial does not exist + +Self-explanatory. + +E: Fix ave/spatial compute does not calculate per-atom values + +A compute used by fix ave/spatial must generate per-atom values. + +E: Fix ave/spatial compute does not calculate a per-atom vector + +A compute used by fix ave/spatial must generate per-atom values. + +E: Fix ave/spatial compute does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/spatial compute vector is accessed out-of-range + +The index for the vector is out of bounds. + +E: Fix ID for fix ave/spatial does not exist + +Self-explanatory. + +E: Fix ave/spatial fix does not calculate per-atom values + +A fix used by fix ave/spatial must generate per-atom values. + +E: Fix ave/spatial fix does not calculate a per-atom vector + +A fix used by fix ave/spatial must generate per-atom values. + +E: Fix ave/spatial fix does not calculate a per-atom array + +Self-explanatory. + +E: Fix ave/spatial fix vector is accessed out-of-range + +The index for the vector is out of bounds. + +E: Variable name for fix ave/spatial does not exist + +Self-explanatory. + +E: Fix ave/spatial variable is not atom-style variable + +A variable used by fix ave/spatial must generate per-atom values. + +E: Fix ave/spatial for triclinic boxes requires units reduced + +Self-explanatory. + +E: Use of fix ave/spatial with undefined lattice + +A lattice must be defined to use fix ave/spatial with units = lattice. + +E: Fix ave/spatial settings invalid with changing box + +If the ave setting is "running" or "window" and the box size/shape +changes during the simulation, then the units setting must be +"reduced", else the number of bins may change. + +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. + +*/ diff --git a/src/fix_ave_time.h b/src/fix_ave_time.h index b59c2c3124..d6f0f4935d 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -71,3 +71,99 @@ class FixAveTime : public Fix { #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 ID for fix ave/time does not exist + +Self-explanatory. + +E: Fix ID for fix ave/time does not exist + +Self-explanatory. + +E: Invalid fix ave/time off column + +Self-explantory. + +E: Fix ave/time compute does not calculate a scalar + +Only computes that calculate a scalar or vector quantity (not a +per-atom quantity) can be used with fix ave/time. + +E: Fix ave/time compute does not calculate a vector + +Only computes that calculate a scalar or vector quantity (not a +per-atom quantity) can be used with fix ave/time. + +E: Fix ave/time compute vector is accessed out-of-range + +The index for the vector is out of bounds. + +E: Fix ave/time compute does not calculate an array + +Self-explanatory. + +E: Fix ave/time compute array is accessed out-of-range + +Self-explanatory. + +E: Fix ave/time fix does not calculate a scalar + +A fix used by fix ave/time must generate global values. + +E: Fix ave/time fix does not calculate a vector + +A fix used by fix ave/time must generate global values. + +E: Fix ave/time fix vector is accessed out-of-range + +The index for the vector is out of bounds. + +E: Fix for fix ave/time not computed at compatible time + +Fixes generate their values on specific timesteps. Fix ave/time +is requesting a value on a non-allowed timestep. + +E: Fix ave/time fix does not calculate an array + +Self-explanatory. + +E: Fix ave/time fix array is accessed out-of-range + +Self-explanatory. + +E: Variable name for fix ave/time does not exist + +Self-explanatory. + +E: Fix ave/time variable is not equal-style variable + +A variable used by fix ave/time must generate a global value. + +E: Fix ave/time cannot use variable with vector mode + +Variables produce scalar values. + +E: Fix ave/time columns are inconsistent lengths + +Self-explanatory. + +E: Fix ave/time cannot set output array intensive/extensive from these inputs + +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: Cannot open fix ave/time file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +*/ diff --git a/src/fix_aveforce.h b/src/fix_aveforce.h index 0f84f47c49..f4bda6d910 100644 --- a/src/fix_aveforce.h +++ b/src/fix_aveforce.h @@ -52,3 +52,25 @@ class FixAveForce : public Fix { #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: Region ID for fix aveforce does not exist + +Self-explanatory. + +E: Variable name for fix aveforce does not exist + +Self-explanatory. + +E: Variable for fix aveforce is invalid style + +Only equal-style variables can be used. + +*/ diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h index 590412e9e1..53caf18ef3 100644 --- a/src/fix_box_relax.h +++ b/src/fix_box_relax.h @@ -91,3 +91,89 @@ class FixBoxRelax : public Fix { #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: Invalid fix box/relax command for a 2d simulation + +Fix box/relax styles involving the z dimension cannot be used in +a 2d simulation. + +E: Invalid fix box/relax command pressure settings + +If multiple dimensions are coupled, those dimensions must be specified. + +E: Cannot use fix box/relax on a non-periodic dimension + +When specifying a diagonal pressure component, the dimension must be +periodic. + +E: Cannot use fix box/relax on a 2nd non-periodic dimension + +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: Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box + +Only triclinic boxes can be used with off-diagonal pressure components. +See the region prism command for details. + +E: Invalid fix box/relax pressure settings + +Settings for coupled dimensions must be the same. + +E: Temperature ID for fix box/relax does not exist + +Self-explanatory. + +E: Pressure ID for fix box/relax does not exist + +The compute ID needed to compute pressure for the fix does not +exist. + +E: Attempt to push beyond stack limit in fix box/relax + +Internal LAMMPS error. Please report it to the developers. + +E: Attempt to pop empty stack in fix box/relax + +Internal LAMMPS error. Please report it to the developers. + +E: Fix box/relax generated negative box length + +The pressure being applied is likely too large. Try applying +it incrementally, to build to the high pressure. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Temperature for fix modify is not for group all + +The temperature compute is being used with a pressure calculation +which does operate on group all, so this may be inconsistent. + +E: Pressure ID for fix modify does not exist + +Self-explanatory. + +E: Could not find fix_modify pressure ID + +The compute ID for computing pressure does not exist. + +E: Fix_modify pressure ID does not compute pressure + +The compute ID assigned to the fix must compute pressure. + +*/ diff --git a/src/fix_deform.h b/src/fix_deform.h index 2c9e3a43f1..5b268e48a8 100644 --- a/src/fix_deform.h +++ b/src/fix_deform.h @@ -68,3 +68,55 @@ class FixDeform : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix deform tilt factors require triclinic box + +Cannot deform the tilt factors of a simulation box unless it +is a triclinic (non-orthogonal) box. + +E: Cannot use fix deform on a non-periodic boundary + +When specifying a change is a box dimension, the dimension must be +periodic. + +E: Cannot use fix deform on a 2nd non-periodic boundary + +When specifying a tilt factor change, the 2nd of the two dimensions +must be periodic. E.g. if the xy tilt is specified, then the y +dimension must be periodic. + +E: Use of fix deform with undefined lattice + +A lattice must be defined to use fix deform with units = lattice. + +E: Fix deform volume setting is invalid + +Cannot use volume style unless other dimensions are being controlled. + +E: More than one fix deform + +Only one fix deform can be defined at a time. + +E: Final box dimension due to fix deform is < 0.0 + +Self-explanatory. + +E: Cannot use fix deform trate on a box with zero tilt + +The trate style alters the current strain. + +E: Fix deform is changing yz by too much with changing xy + +When both yz and xy are changing, it induces changes in xz if the +box must flip from one tilt extreme to another. Thus it is not +allowed for yz to grow so much that a flip is induced. + +*/ diff --git a/src/fix_deposit.h b/src/fix_deposit.h index 22bd0d8457..b844e54b3d 100644 --- a/src/fix_deposit.h +++ b/src/fix_deposit.h @@ -52,3 +52,45 @@ class FixDeposit : public Fix { #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: Must specify a region in fix deposit + +The region keyword must be specified with this fix. + +E: Fix deposit region does not support a bounding box + +Not all regions represent bounded volumes. You cannot use +such a region with the fix deposit command. + +E: Fix deposit region cannot be dynamic + +Only static regions can be used with fix deposit. + +E: Deposition region extends outside simulation box + +Self-explanatory. + +E: Use of fix deposit with undefined lattice + +Must use lattice command with compute fix deposit command if units +option is set to lattice. + +E: Region ID for fix deposit does not exist + +Self-explanatory. + +W: Particle deposition was unsuccessful + +The fix deposit command was not able to insert as many atoms as +needed. The requested volume fraction may be too high, or other atoms +may be in the insertion region. + +*/ diff --git a/src/fix_drag.h b/src/fix_drag.h index 0e0e07a06f..49df06e9bb 100644 --- a/src/fix_drag.h +++ b/src/fix_drag.h @@ -48,3 +48,13 @@ class FixDrag : public Fix { #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. + +*/ diff --git a/src/fix_dt_reset.h b/src/fix_dt_reset.h index 3a0146c91d..5198afa820 100644 --- a/src/fix_dt_reset.h +++ b/src/fix_dt_reset.h @@ -49,3 +49,23 @@ class FixDtReset : public Fix { #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: Use of fix dt/reset with undefined lattice + +Must use lattice command with fix dt/reset command if units option is +set to lattice. + +W: Dump dcd/xtc timestamp may be wrong with fix dt/reset + +If the fix changes the timestep, the dump dcd file will not +reflect the change. + +*/ diff --git a/src/fix_efield.h b/src/fix_efield.h index 1edb84cfab..ba70cbae54 100644 --- a/src/fix_efield.h +++ b/src/fix_efield.h @@ -51,3 +51,25 @@ class FixEfield : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix efield requires atom attribute q + +Self-explanatory. + +E: Variable name for fix efield does not exist + +Self-explanatory. + +E: Variable for fix efield is invalid style + +Only equal-style variables can be used. + +*/ diff --git a/src/fix_enforce2d.h b/src/fix_enforce2d.h index cbe9bb303e..d1df796dfc 100644 --- a/src/fix_enforce2d.h +++ b/src/fix_enforce2d.h @@ -40,3 +40,17 @@ class FixEnforce2D : public Fix { #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 fix enforce2d with 3d simulation + +Self-explanatory. + +*/ diff --git a/src/fix_evaporate.h b/src/fix_evaporate.h index 63a6d122f5..11d4b9bf1a 100644 --- a/src/fix_evaporate.h +++ b/src/fix_evaporate.h @@ -50,3 +50,30 @@ class FixEvaporate : public Fix { #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: Region ID for fix evaporate does not exist + +Self-explanatory. + +E: Cannot evaporate 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. + +W: Fix evaporate may delete atom with non-zero molecule ID + +UNDOCUMENTED + +E: Fix evaporate molecule requires atom attribute molecule + +The atom style being used does not define a molecule ID. + +*/ diff --git a/src/fix_external.h b/src/fix_external.h index 231a2e56a7..8cd798a72f 100644 --- a/src/fix_external.h +++ b/src/fix_external.h @@ -49,3 +49,17 @@ class FixExternal : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix external callback function not set + +This must be done by an external program in order to use this fix. + +*/ diff --git a/src/fix_gravity.h b/src/fix_gravity.h index 4b53c1b944..5fd7bb053a 100644 --- a/src/fix_gravity.h +++ b/src/fix_gravity.h @@ -53,3 +53,13 @@ class FixGravity : public Fix { #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. + +*/ diff --git a/src/fix_heat.h b/src/fix_heat.h index ecfcab76ad..045c486490 100644 --- a/src/fix_heat.h +++ b/src/fix_heat.h @@ -45,3 +45,26 @@ class FixHeat : public Fix { #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: Region ID for fix heat does not exist + +Self-explanatory. + +E: Fix heat group has no atoms + +Self-explanatory. + +E: Fix heat kinetic energy went negative + +This will cause the velocity rescaling about to be performed by fix +heat to be invalid. + +*/ diff --git a/src/fix_indent.h b/src/fix_indent.h index e94a9f4a18..af7efadd35 100644 --- a/src/fix_indent.h +++ b/src/fix_indent.h @@ -56,3 +56,30 @@ class FixIndent : public Fix { #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: Use of fix indent with undefined lattice + +The lattice command must be used to define a lattice before using the +fix indent command. + +E: Variable name for fix indent does not exist + +Self-explanatory. + +E: Variable for fix indent is invalid style + +Only equal-style variables can be used. + +E: Variable for fix indent is not equal style + +Only equal-style variables can be used. + +*/ diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 80f4335b3e..ab078512a9 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -71,3 +71,67 @@ class FixLangevin : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix langevin period must be > 0.0 + +The time window for temperature relaxation must be > 0 + +E: Fix langevin angmom requires atom style ellipsoid + +UNDOCUMENTED + +E: Fix langevin omega require atom style sphere + +UNDOCUMENTED + +E: Fix langevin angmom require atom style ellipsoid + +UNDOCUMENTED + +E: Variable name for fix langevin does not exist + +UNDOCUMENTED + +E: Variable for fix langevin is invalid style + +UNDOCUMENTED + +E: Fix langevin omega requires extended particles + +UNDOCUMENTED + +E: Fix langevin angmom requires extended particles + +UNDOCUMENTED + +E: Fix langevin variable returned negative temperature + +UNDOCUMENTED + +E: Cannot zero Langevin force of 0 atoms + +UNDOCUMENTED + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Group for fix_modify temp != fix group + +The fix_modify command is specifying a temperature computation that +computes a temperature on a different group of atoms than the fix +itself operates on. This is probably not what you want to do. + +*/ diff --git a/src/fix_lineforce.h b/src/fix_lineforce.h index 5ad94a01ad..ddcff23462 100644 --- a/src/fix_lineforce.h +++ b/src/fix_lineforce.h @@ -42,3 +42,13 @@ class FixLineForce : public Fix { #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. + +*/ diff --git a/src/fix_minimize.h b/src/fix_minimize.h index 80f2854dd7..8cb96ea25b 100644 --- a/src/fix_minimize.h +++ b/src/fix_minimize.h @@ -57,3 +57,6 @@ class FixMinimize : public Fix { #endif #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/fix_momentum.h b/src/fix_momentum.h index 0173349c99..a15d98b601 100644 --- a/src/fix_momentum.h +++ b/src/fix_momentum.h @@ -41,3 +41,17 @@ class FixMomentum : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix momentum group has no atoms + +Self-explanatory. + +*/ diff --git a/src/fix_move.h b/src/fix_move.h index 3df8a566dc..632839340e 100644 --- a/src/fix_move.h +++ b/src/fix_move.h @@ -74,3 +74,62 @@ class FixMove : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix move cannot set linear z motion for 2d problem + +Self-explanatory. + +E: Fix move cannot set wiggle z motion for 2d problem + +Self-explanatory. + +E: Fix move cannot rotate aroung non z-axis for 2d problem + +Self-explanatory. + +E: Fix move cannot define z or vz variable for 2d problem + +Self-explanatory. + +W: Fix move does not update angular momentum + +Atoms store this quantity, but fix move does not (yet) update it. + +W: Fix move does not update quaternions + +Atoms store this quantity, but fix move does not (yet) update it. + +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 + +Self-explanatory. + +E: Variable name for fix move does not exist + +Self-explanatory. + +E: Variable for fix move is invalid style + +Only equal-style variables can be used. + +E: Cannot add atoms to fix move variable + +Atoms can not be added afterwards to this fix option. + +E: Resetting timestep is not allowed with fix move + +This is because fix move is moving atoms based on elapsed time. + +*/ diff --git a/src/fix_nh.h b/src/fix_nh.h index 9ed1cab142..9d0d773528 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -133,3 +133,115 @@ class FixNH : public Fix { } #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Target temperature for fix nvt/npt/nph cannot be 0.0 + +Self-explanatory. + +E: Invalid fix nvt/npt/nph command for a 2d simulation + +Cannot control z dimension in a 2d model. + +E: Invalid fix nvt/npt/nph command pressure settings + +If multiple dimensions are coupled, those dimensions must be +specified. + +E: Cannot use fix nvt/npt/nph on a non-periodic dimension + +When specifying a diagonal pressure component, the dimension must be +periodic. + +E: Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension + +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 nvt/npt/nph with yz dynamics when z is non-periodic dimension + +UNDOCUMENTED + +E: Cannot use fix nvt/npt/nph with xz dynamics when z is non-periodic dimension + +UNDOCUMENTED + +E: Cannot use fix nvt/npt/nph with xy dynamics when y is non-periodic dimension + +UNDOCUMENTED + +E: Cannot use fix nvt/npt/nph withboth yz dynamics and yz scaling + +UNDOCUMENTED + +E: Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling + +UNDOCUMENTED + +E: Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling + +UNDOCUMENTED + +E: Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box + +Only triclinic boxes can be used with off-diagonal pressure components. +See the region prism command for details. + +E: Invalid fix nvt/npt/nph pressure settings + +Settings for coupled dimensions must be the same. + +E: Fix nvt/npt/nph damping parameters must be > 0.0 + +Self-explanatory. + +E: Cannot use fix npt and fix deform on same component of stress tensor + +This would be changing the same box dimension twice. + +E: Temperature ID for fix nvt/nph/npt does not exist + +Self-explanatory. + +E: Pressure ID for fix npt/nph does not exist + +Self-explanatory. + +E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state + +UNDOCUMENTED + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Temperature for fix modify is not for group all + +The temperature compute is being used with a pressure calculation +which does operate on group all, so this may be inconsistent. + +E: Pressure ID for fix modify does not exist + +Self-explanatory. + +E: Could not find fix_modify pressure ID + +The compute ID for computing pressure does not exist. + +E: Fix_modify pressure ID does not compute pressure + +The compute ID assigned to the fix must compute pressure. + +*/ diff --git a/src/fix_nh_sphere.h b/src/fix_nh_sphere.h index 9a3a57b845..925726c7eb 100644 --- a/src/fix_nh_sphere.h +++ b/src/fix_nh_sphere.h @@ -32,3 +32,15 @@ class FixNHSphere : public FixNH { } #endif + +/* ERROR/WARNING messages: + +E: Fix nvt/nph/npt sphere requires atom style sphere + +UNDOCUMENTED + +E: Fix nvt/sphere requires extended particles + +This fix can only be used for particles of a finite size. + +*/ diff --git a/src/fix_nph.h b/src/fix_nph.h index 8cdbd8834f..a42d7f087c 100644 --- a/src/fix_nph.h +++ b/src/fix_nph.h @@ -34,3 +34,15 @@ class FixNPH : public FixNH { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control can not be used with fix nph + +Self-explanatory. + +E: Pressure control must be used with fix nph + +Self-explanatory. + +*/ diff --git a/src/fix_nph_sphere.h b/src/fix_nph_sphere.h index 76e4736731..db8d5d743e 100644 --- a/src/fix_nph_sphere.h +++ b/src/fix_nph_sphere.h @@ -34,3 +34,15 @@ class FixNPHSphere : public FixNHSphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control can not be used with fix nph/sphere + +Self-explanatory. + +E: Pressure control must be used with fix nph/sphere + +Self-explanatory. + +*/ diff --git a/src/fix_npt.h b/src/fix_npt.h index 50ded650b7..6cdd1b37c0 100644 --- a/src/fix_npt.h +++ b/src/fix_npt.h @@ -34,3 +34,15 @@ class FixNPT : public FixNH { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix npt + +Self-explanatory. + +E: Pressure control must be used with fix npt + +Self-explanatory. + +*/ diff --git a/src/fix_npt_sphere.h b/src/fix_npt_sphere.h index 1bbd59e73b..efcd47b2ad 100644 --- a/src/fix_npt_sphere.h +++ b/src/fix_npt_sphere.h @@ -34,3 +34,15 @@ class FixNPTSphere : public FixNHSphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix npt/sphere + +Self-explanatory. + +E: Pressure control must be used with fix npt/sphere + +Self-explanatory. + +*/ diff --git a/src/fix_nve.h b/src/fix_nve.h index 2be7a671e8..838f79b995 100644 --- a/src/fix_nve.h +++ b/src/fix_nve.h @@ -46,3 +46,13 @@ class FixNVE : public Fix { #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. + +*/ diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h index 475b2e6419..68927155d7 100644 --- a/src/fix_nve_limit.h +++ b/src/fix_nve_limit.h @@ -47,3 +47,13 @@ class FixNVELimit : public Fix { #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. + +*/ diff --git a/src/fix_nve_noforce.h b/src/fix_nve_noforce.h index 90989869b8..29d198564a 100644 --- a/src/fix_nve_noforce.h +++ b/src/fix_nve_noforce.h @@ -42,3 +42,13 @@ class FixNVENoforce : public Fix { #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. + +*/ diff --git a/src/fix_nve_sphere.h b/src/fix_nve_sphere.h index c3148c2c54..89ffe806e0 100644 --- a/src/fix_nve_sphere.h +++ b/src/fix_nve_sphere.h @@ -40,3 +40,25 @@ class FixNVESphere : public FixNVE { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix nve/sphere requires atom style sphere + +UNDOCUMENTED + +E: Fix nve/sphere requires atom attribute mu + +An atom style with this attribute is needed. + +E: Fix nve/sphere requires extended particles + +This fix can only be used for particles of a finite size. + +*/ diff --git a/src/fix_nvt.h b/src/fix_nvt.h index 0e43604092..e0aa289a47 100644 --- a/src/fix_nvt.h +++ b/src/fix_nvt.h @@ -34,3 +34,15 @@ class FixNVT : public FixNH { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix nvt + +Self-explanatory. + +E: Pressure control can not be used with fix nvt + +Self-explanatory. + +*/ diff --git a/src/fix_nvt_sllod.h b/src/fix_nvt_sllod.h index d4d5dd7b3a..a95065f8b7 100644 --- a/src/fix_nvt_sllod.h +++ b/src/fix_nvt_sllod.h @@ -40,3 +40,28 @@ class FixNVTSllod : public FixNH { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix nvt/sllod + +Self-explanatory. + +E: Pressure control can not be used with fix nvt/sllod + +Self-explanatory. + +E: Temperature for fix nvt/sllod does not have a bias + +The specified compute must compute temperature with a bias. + +E: Using fix nvt/sllod with inconsistent fix deform remap option + +Fix nvt/sllod requires that deforming atoms have a velocity profile +provided by "remap v" as a fix deform option. + +E: Using fix nvt/sllod with no fix deform defined + +Self-explanatory. + +*/ diff --git a/src/fix_nvt_sphere.h b/src/fix_nvt_sphere.h index 60dd0a52e0..daf1cc9225 100644 --- a/src/fix_nvt_sphere.h +++ b/src/fix_nvt_sphere.h @@ -34,3 +34,15 @@ class FixNVTSphere : public FixNHSphere { #endif #endif + +/* ERROR/WARNING messages: + +E: Temperature control must be used with fix nvt/sphere + +Self-explanatory. + +E: Pressure control can not be used with fix nvt/sphere + +Self-explanatory. + +*/ diff --git a/src/fix_orient_fcc.h b/src/fix_orient_fcc.h index b83753619b..d565ca47b3 100644 --- a/src/fix_orient_fcc.h +++ b/src/fix_orient_fcc.h @@ -88,3 +88,28 @@ class FixOrientFCC : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix orient/fcc file open failed + +The fix orient/fcc command could not open a specified file. + +E: Fix orient/fcc file read failed + +The fix orient/fcc command could not read the needed parameters from a +specified file. + +E: Fix orient/fcc found self twice + +The neighbor lists used by fix orient/fcc are messed up. If this +error occurs, it is likely a bug, so send an email to the +"developers"_http://lammps.sandia.gov/authors.html. + +*/ diff --git a/src/fix_planeforce.h b/src/fix_planeforce.h index 1fc1f306f1..78c66382da 100644 --- a/src/fix_planeforce.h +++ b/src/fix_planeforce.h @@ -42,3 +42,13 @@ class FixPlaneForce : public Fix { #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. + +*/ diff --git a/src/fix_press_berendsen.h b/src/fix_press_berendsen.h index cbe9a642a1..2caf9ea61c 100644 --- a/src/fix_press_berendsen.h +++ b/src/fix_press_berendsen.h @@ -60,3 +60,70 @@ class FixPressBerendsen : public Fix { #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: Invalid fix press/berendsen for a 2d simulation + +The z component of pressure cannot be controlled for a 2d model. + +E: Invalid fix press/berendsen pressure settings + +Settings for coupled dimensions must be the same. + +E: Cannot use fix press/berendsen on a non-periodic dimension + +Self-explanatory. + +E: Fix press/berendsen damping parameters must be > 0.0 + +Self-explanatory. + +E: Cannot use fix press/berendsen with triclinic box + +Self-explanatory. + +E: Cannot use fix press/berendsen and fix deform on same component of stress tensor + +These commands both change the box size/shape, so you cannot use both +together. + +E: Temperature ID for fix press/berendsen does not exist + +Self-explanatory. + +E: Pressure ID for fix press/berendsen does not exist + +The compute ID needed to compute pressure for the fix does not +exist. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Temperature for NPT is not for group all + +User-assigned temperature to NPT fix does not compute temperature for +all atoms. Since NPT computes a global pressure, the kinetic energy +contribution from the temperature is assumed to also be for all atoms. +Thus the pressure used by NPT could be inaccurate. + +E: Could not find fix_modify pressure ID + +The compute ID for computing pressure does not exist. + +E: Fix_modify pressure ID does not compute pressure + +The compute ID assigned to the fix must compute pressure. + +*/ diff --git a/src/fix_print.h b/src/fix_print.h index 52b4f59a89..c874d2dcde 100644 --- a/src/fix_print.h +++ b/src/fix_print.h @@ -42,3 +42,17 @@ class FixPrint : public Fix { #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 open fix print file %s + +The output file generated by the fix print command cannot be opened + +*/ diff --git a/src/fix_read_restart.h b/src/fix_read_restart.h index d1b985b4bb..897fc468a9 100644 --- a/src/fix_read_restart.h +++ b/src/fix_read_restart.h @@ -47,3 +47,6 @@ class FixReadRestart : public Fix { #endif #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/fix_recenter.h b/src/fix_recenter.h index 6e565bf9c9..ea78c09e3d 100644 --- a/src/fix_recenter.h +++ b/src/fix_recenter.h @@ -42,3 +42,31 @@ class FixRecenter : public Fix { #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: Could not find fix recenter group ID + +A group ID used in the fix recenter command does not exist. + +E: Use of fix recenter with undefined lattice + +Must use lattice command with fix recenter command if units option is +set to lattice. + +E: Fix recenter group has no atoms + +Self-explanatory. + +W: Fix recenter should come after all other integration fixes + +Other fixes may change the position of the center-of-mass, so +fix recenter should come last. + +*/ diff --git a/src/fix_respa.h b/src/fix_respa.h index bdfd7f73cd..74f53f1a6c 100644 --- a/src/fix_respa.h +++ b/src/fix_respa.h @@ -49,3 +49,6 @@ class FixRespa : public Fix { #endif #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/fix_restrain.h b/src/fix_restrain.h index c540459092..9188b28a5f 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -51,3 +51,25 @@ class FixRestrain : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix restrain requires an atom map, see atom_modify + +UNDOCUMENTED + +E: Restrain atoms %d %d %d %d missing on proc %d at step %ld + +UNDOCUMENTED + +W: Restrain problem: %d %ld %d %d %d %d + +UNDOCUMENTED + +*/ diff --git a/src/fix_rigid.h b/src/fix_rigid.h index fa803df5f7..c8fa8f3c60 100644 --- a/src/fix_rigid.h +++ b/src/fix_rigid.h @@ -120,3 +120,77 @@ class FixRigid : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix rigid molecule requires atom attribute molecule + +Self-explanatory. + +E: Could not find fix rigid group ID + +A group ID used in the fix rigid command does not exist. + +E: 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. + +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 + +UNDOCUMENTED + +E: Fix rigid xy torque cannot be on for 2d simulation + +UNDOCUMENTED + +E: Fix rigid langevin period must be > 0.0 + +UNDOCUMENTED + +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. + +E: Rigid fix must come before NPT/NPH fix + +NPT/NPH fix must be defined in input script after all rigid fixes, +else the rigid fix contribution to the pressure virial is +incorrect. + +E: Fix rigid atom has non-zero image flag in a non-periodic dimension + +You cannot set image flags for non-periodic dimensions. + +E: Insufficient Jacobi rotations for rigid body + +Eigensolve for rigid body was not sufficiently accurate. + +E: Fix rigid: Bad principal moments + +The principal moments of inertia computed for a rigid body +are not within the required tolerances. + +W: Computing temperature of portions of rigid bodies + +The group defined by the temperature compute does not encompass all +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. + +*/ diff --git a/src/fix_rigid_nve.h b/src/fix_rigid_nve.h index e20121a95b..3c30e6c5df 100644 --- a/src/fix_rigid_nve.h +++ b/src/fix_rigid_nve.h @@ -40,3 +40,6 @@ class FixRigidNVE : public FixRigid { #endif #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/fix_rigid_nvt.h b/src/fix_rigid_nvt.h index da4c8184fb..e65f281082 100644 --- a/src/fix_rigid_nvt.h +++ b/src/fix_rigid_nvt.h @@ -72,3 +72,33 @@ inline double FixRigidNVT::maclaurin_series(double x) #endif #endif + +/* ERROR/WARNING messages: + +E: Did not set temp for fix rigid/nvt + +The temp keyword must be used. + +E: Target temperature for fix rigid/nvt cannot be 0.0 + +Self-explanatory. + +E: Fix rigid/nvt period must be > 0.0 + +Self-explanatory + +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_modify order must be 3 or 5 + +Self-explanatory. + +E: Cannot restart fix rigid/nvt with different # of chains + +This is because the restart file contains per-chain info. + +*/ diff --git a/src/fix_setforce.h b/src/fix_setforce.h index c8a493c624..7221397fc9 100644 --- a/src/fix_setforce.h +++ b/src/fix_setforce.h @@ -56,3 +56,30 @@ class FixSetForce : public Fix { #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: Region ID for fix setforce does not exist + +Self-explanatory. + +E: Variable name for fix setforce does not exist + +Self-explanatory. + +E: Variable for fix setforce is invalid style + +Only equal-style variables can be used. + +E: Cannot use non-zero forces in an energy minimization + +Fix setforce cannot be used in this manner. Use fix addforce +instead. + +*/ diff --git a/src/fix_shake.h b/src/fix_shake.h index b0aa5c63d2..fdfe23d3e7 100644 --- a/src/fix_shake.h +++ b/src/fix_shake.h @@ -115,3 +115,106 @@ class FixShake : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Cannot use fix shake with non-molecular system + +Your choice of atom style does not have bonds. + +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: Invalid bond type index for fix shake + +Self-explanatory. Check the fix shake command in the input script. + +E: Invalid angle type index for fix shake + +Self-explanatory. + +E: Invalid atom type index for fix shake + +Atom types must range from 1 to Ntypes inclusive. + +E: Invalid atom mass for fix shake + +Mass specified in fix shake command must be > 0.0. + +E: Too many masses for fix shake + +The fix shake command cannot list more masses than there are atom +types. + +E: More than one fix shake + +Only one fix shake can be defined. + +E: Fix shake cannot be used with minimization + +Cannot use fix shake while doing an energy minimization since +it turns off bonds that should contribute to the energy. + +E: Shake fix must come before NPT/NPH fix + +NPT fix must be defined in input script after SHAKE fix, else the +SHAKE fix contribution to the pressure virial is incorrect. + +E: Bond potential must be defined for SHAKE + +Cannot use fix shake unless bond potential is defined. + +E: Angle potential must be defined for SHAKE + +When shaking angles, an angle_style potential must be used. + +E: Shake angles have different bond types + +All 3-atom angle-constrained SHAKE clusters specified by the fix shake +command that are the same angle type, must also have the same bond +types for the 2 bonds in the angle. + +E: Shake atoms %d %d missing on proc %d at step %ld + +UNDOCUMENTED + +E: Shake atoms %d %d %d missing on proc %d at step %ld + +UNDOCUMENTED + +E: Shake atoms %d %d %d %d missing on proc %d at step %ld + +UNDOCUMENTED + +E: Did not find fix shake partner info + +Could not find bond partners implied by fix shake command. This error +can be triggered if the delete_bonds command was used before fix +shake, and it removed bonds without resetting the 1-2, 1-3, 1-4 +weighting list via the special keyword. + +E: Shake cluster of more than 4 atoms + +A single cluster specified by the fix shake command can have no more +than 4 atoms. + +E: Shake clusters are connected + +A single cluster specified by the fix shake command must have a single +central atom with up to 3 other atoms bonded to it. + +W: Shake determinant < 0.0 + +The determinant of the quadratic equation being solved for a single +cluster specified by the fix shake command is numerically suspect. LAMMPS +will set it to 0.0 and continue. + +E: Shake determinant = 0.0 + +The determinant of the matrix being solved for a single cluster +specified by the fix shake command is numerically invalid. + +*/ diff --git a/src/fix_shear_history.h b/src/fix_shear_history.h index cdf4f2cea4..259a560b50 100644 --- a/src/fix_shear_history.h +++ b/src/fix_shear_history.h @@ -60,3 +60,18 @@ class FixShearHistory : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair style granular with history requires atoms have IDs + +Atoms in the simulation do not have IDs, so history effects +cannot be tracked by the granular pair potential. + +E: Too many touching neighbors - boost MAXTOUCH + +A granular simulation has too many neighbors touching one atom. The +MAXTOUCH parameter in fix_shear_history.cpp must be set larger and +LAMMPS must be re-built. + +*/ diff --git a/src/fix_spring.h b/src/fix_spring.h index 904829536b..92b5fb6673 100644 --- a/src/fix_spring.h +++ b/src/fix_spring.h @@ -58,3 +58,25 @@ class FixSpring : public Fix { #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: R0 < 0 for fix spring command + +Equilibrium spring length is invalid. + +E: Fix spring couple group ID does not exist + +Self-explanatory. + +E: Two groups cannot be the same in fix spring couple + +Self-explanatory. + +*/ diff --git a/src/fix_spring_rg.h b/src/fix_spring_rg.h index ec7b609162..9abc90fbd4 100644 --- a/src/fix_spring_rg.h +++ b/src/fix_spring_rg.h @@ -42,3 +42,13 @@ class FixSpringRG : public Fix { #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. + +*/ diff --git a/src/fix_spring_self.h b/src/fix_spring_self.h index 87cb35b873..5f65aa5263 100644 --- a/src/fix_spring_self.h +++ b/src/fix_spring_self.h @@ -57,3 +57,13 @@ class FixSpringSelf : public Fix { #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. + +*/ diff --git a/src/fix_store_force.h b/src/fix_store_force.h index fca59f50ce..cced61884d 100644 --- a/src/fix_store_force.h +++ b/src/fix_store_force.h @@ -47,3 +47,13 @@ class FixStoreForce : public Fix { #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. + +*/ diff --git a/src/fix_store_state.h b/src/fix_store_state.h index 11d83366ab..807c55af10 100644 --- a/src/fix_store_state.h +++ b/src/fix_store_state.h @@ -109,3 +109,72 @@ class FixStoreState : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix store/state for atom property that isn't allocated + +Self-explanatory. + +E: Compute ID for fix store/state does not exist + +Self-explanatory. + +E: Fix store/state compute does not calculate per-atom values + +Computes that calculate global or local quantities cannot be used +with fix store/state. + +E: Fix store/state compute does not calculate a per-atom vector + +The compute calculates a per-atom vector. + +E: Fix store/state compute does not calculate a per-atom array + +The compute calculates a per-atom vector. + +E: Fix store/state compute array is accessed out-of-range + +Self-explanatory. + +E: Fix ID for fix store/state does not exist + +Self-explanatory + +E: Fix store/state fix does not calculate per-atom values + +Fixes that calculate global or local quantities cannot be used with +fix store/state. + +E: Fix store/state fix does not calculate a per-atom vector + +The fix calculates a per-atom array. + +E: Fix store/state fix does not calculate a per-atom array + +The fix calculates a per-atom vector. + +E: Fix store/state fix array is accessed out-of-range + +Self-explanatory. + +E: Fix for fix store/state not computed at compatible time + +Fixes generate their values on specific timesteps. Fix store/state +is requesting a value on a non-allowed timestep. + +E: Variable name for fix store/state does not exist + +Self-explanatory. + +E: Fix store/state variable is not atom-style variable + +Only atom-style variables calculate per-atom quantities. + +*/ diff --git a/src/fix_temp_berendsen.h b/src/fix_temp_berendsen.h index 7187383674..7a1df66772 100644 --- a/src/fix_temp_berendsen.h +++ b/src/fix_temp_berendsen.h @@ -49,3 +49,39 @@ class FixTempBerendsen : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix temp/berendsen period must be > 0.0 + +Self-explanatory. + +E: Temperature ID for fix temp/berendsen does not exist + +Self-explanatory. + +E: Computed temperature for fix temp/berendsen cannot be 0.0 + +Self-explanatory. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Group for fix_modify temp != fix group + +The fix_modify command is specifying a temperature computation that +computes a temperature on a different group of atoms than the fix +itself operates on. This is probably not what you want to do. + +*/ diff --git a/src/fix_temp_rescale.h b/src/fix_temp_rescale.h index bd87e516bb..d02cd47606 100644 --- a/src/fix_temp_rescale.h +++ b/src/fix_temp_rescale.h @@ -49,3 +49,36 @@ class FixTempRescale : public Fix { #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: Temperature ID for fix temp/rescale does not exist + +Self-explanatory. + +E: Computed temperature for fix temp/rescale cannot be 0.0 + +Cannot rescale the temperature to a new value if the current +temperature is 0.0. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Group for fix_modify temp != fix group + +The fix_modify command is specifying a temperature computation that +computes a temperature on a different group of atoms than the fix +itself operates on. This is probably not what you want to do. + +*/ diff --git a/src/fix_thermal_conductivity.h b/src/fix_thermal_conductivity.h index ed9117ca91..7528762477 100644 --- a/src/fix_thermal_conductivity.h +++ b/src/fix_thermal_conductivity.h @@ -50,3 +50,26 @@ class FixThermalConductivity : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix thermal/conductivity swap value must be positive + +Self-explanatory. + +W: Fix thermal/conductivity comes before fix ave/spatial + +The order of these 2 fixes in your input script is such that fix +thermal/conductivity comes first. If you are using fix ave/spatial to +measure the temperature profile induced by fix viscosity, then this +may cause a glitch in the profile since you are averaging immediately +after swaps have occurred. Flipping the order of the 2 fixes +typically helps. + +*/ diff --git a/src/fix_tmd.h b/src/fix_tmd.h index ee4a723d89..49768293e6 100644 --- a/src/fix_tmd.h +++ b/src/fix_tmd.h @@ -60,3 +60,50 @@ class FixTMD : public Fix { #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 fix TMD unless atom map exists + +Using this fix requires the ability to lookup an atom index, which is +provided by an atom map. An atom map does not exist (by default) for +non-molecular problems. Using the atom_modify map command will force +an atom map to be created. + +E: Cannot open fix tmd file %s + +The output file for the fix tmd command cannot be opened. Check that +the path and name are correct. + +E: Fix tmd must come after integration fixes + +Any fix tmd command must appear in the input script after all time +integration fixes (nve, nvt, npt). See the fix tmd documentation for +details. + +E: Incorrect format in TMD target file + +Format of file read by fix tmd command is incorrect. + +E: TMD target file did not list all group atoms + +The target file for the fix tmd command did not list all atoms in the +fix group. + +E: Cannot open gzipped file + +LAMMPS is attempting to open a gzipped version of the specified file +but was unsuccessful. Check that the path and name are correct. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +*/ diff --git a/src/fix_ttm.h b/src/fix_ttm.h index f02e3abfeb..6669e21d63 100644 --- a/src/fix_ttm.h +++ b/src/fix_ttm.h @@ -74,3 +74,83 @@ class FixTTM : public Fix { #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 open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Cannot open fix ttm file %s + +The output file for the fix ttm command cannot be opened. Check that +the path and name are correct. + +E: Invalid random number seed in fix ttm command + +Random number seed must be > 0. + +E: Fix ttm electronic_specific_heat must be > 0.0 + +Self-explanatory. + +E: Fix ttm electronic_density must be > 0.0 + +Self-explanatory. + +E: Fix ttm electronic_thermal_conductivity must be >= 0.0 + +Self-explanatory. + +E: Fix ttm gamma_p must be > 0.0 + +Self-explanatory. + +E: Fix ttm gamma_s must be >= 0.0 + +Self-explanatory. + +E: Fix ttm v_0 must be >= 0.0 + +Self-explanatory. + +E: Fix ttm number of nodes must be > 0 + +Self-explanatory. + +E: Cannot use fix ttm with 2d simulation + +This is a current restriction of this fix due to the grid it creates. + +E: Cannot use nonperiodic boundares with fix ttm + +This fix requires a fully periodic simulation box. + +E: Cannot use fix ttm with triclinic box + +This is a current restriction of this fix due to the grid it creates. + +E: Electronic temperature dropped below zero + +Something has gone wrong with the fix ttm electron temperature model. + +E: Fix ttm electron temperatures must be > 0.0 + +Self-explanatory. + +E: Initial temperatures not all set in fix ttm + +Self-explantory. + +W: Too many inner timesteps in fix ttm + +Self-explanatory. + +*/ diff --git a/src/fix_viscosity.h b/src/fix_viscosity.h index fc62d4b323..46ae4727a3 100644 --- a/src/fix_viscosity.h +++ b/src/fix_viscosity.h @@ -51,3 +51,30 @@ class FixViscosity : public Fix { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix viscosity swap value must be positive + +Self-explanatory. + +E: Fix viscosity vtarget value must be positive + +Self-explanatory. + +W: Fix viscosity comes before fix ave/spatial + +The order of these 2 fixes in your input script is such that +fix viscosity comes first. If you are using fix ave/spatial +to measure the velocity profile induced by fix viscosity, then +this may cause a glitch in the profile since you are averaging +immediately after swaps have occurred. Flipping the order +of the 2 fixes typically helps. + +*/ diff --git a/src/fix_viscous.h b/src/fix_viscous.h index de2c5156e1..06b67c1299 100644 --- a/src/fix_viscous.h +++ b/src/fix_viscous.h @@ -45,3 +45,13 @@ class FixViscous : public Fix { #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. + +*/ diff --git a/src/fix_wall.h b/src/fix_wall.h index 9c2bd5ed27..4d78587ab8 100644 --- a/src/fix_wall.h +++ b/src/fix_wall.h @@ -53,3 +53,42 @@ class FixWall : public Fix { } #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Wall defined twice in fix wall command + +Self-explanatory. + +E: Fix wall cutoff <= 0.0 + +Self-explanatory. + +E: Cannot use fix wall in periodic dimension + +Self-explanatory. + +E: Cannot use fix wall zlo/zhi for a 2d simulation + +Self-explanatory. + +E: Use of fix wall with undefined lattice + +Must use lattice command with fix wall command if units option is set +to lattice. + +E: Variable name for fix wall does not exist + +Self-explanatory. + +E: Variable for fix wall is invalid style + +Only equal-style variables can be used. + +*/ diff --git a/src/fix_wall_harmonic.h b/src/fix_wall_harmonic.h index a5aa575e01..23947b4e6b 100644 --- a/src/fix_wall_harmonic.h +++ b/src/fix_wall_harmonic.h @@ -38,3 +38,12 @@ class FixWallHarmonic : public FixWall { #endif #endif + +/* ERROR/WARNING messages: + +E: Particle on or inside fix wall surface + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +*/ diff --git a/src/fix_wall_lj126.h b/src/fix_wall_lj126.h index 882efbafda..37fb89446d 100644 --- a/src/fix_wall_lj126.h +++ b/src/fix_wall_lj126.h @@ -38,3 +38,12 @@ class FixWallLJ126 : public FixWall { #endif #endif + +/* ERROR/WARNING messages: + +E: Particle on or inside fix wall surface + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +*/ diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h index 78df357c64..30e2788c02 100644 --- a/src/fix_wall_lj93.h +++ b/src/fix_wall_lj93.h @@ -38,3 +38,12 @@ class FixWallLJ93 : public FixWall { #endif #endif + +/* ERROR/WARNING messages: + +E: Particle on or inside fix wall surface + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +*/ diff --git a/src/fix_wall_reflect.h b/src/fix_wall_reflect.h index 2345a4b19c..475c4a3382 100644 --- a/src/fix_wall_reflect.h +++ b/src/fix_wall_reflect.h @@ -46,3 +46,42 @@ class FixWallReflect : public Fix { #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: Wall defined twice in fix wall/reflect command + +Self-explanatory. + +E: Cannot use fix wall/reflect in periodic dimension + +Self-explanatory. + +E: Cannot use fix wall/reflect zlo/zhi for a 2d simulation + +Self-explanatory. + +E: Use of fix wall with undefined lattice + +Must use lattice command with fix wall command if units option is set +to lattice. + +E: Variable name for fix wall/reflect does not exist + +Self-explanatory. + +E: Variable for fix wall/reflect is invalid style + +Only equal-style variables can be used. + +W: Should not allow rigid bodies to bounce off relecting walls + +LAMMPS allows this, but their dynamics are not computed correctly. + +*/ diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h index 03bc4b8b47..d1cc21a6a1 100644 --- a/src/fix_wall_region.h +++ b/src/fix_wall_region.h @@ -60,3 +60,34 @@ class FixWallRegion : public Fix { #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: Region ID for fix wall/region does not exist + +Self-explanatory. + +E: Fix wall/region cutoff <= 0.0 + +Self-explanatory. + +E: Fix wall/region colloid requires atom style sphere + +UNDOCUMENTED + +E: Fix wall/region colloid requires extended particles + +Self-explanatory. + +E: Particle on or inside surface of region used in fix wall/region + +Particles must be "exterior" to the region surface in order for +energy/force to be calculated. + +*/ diff --git a/src/force.h b/src/force.h index bafa38acf9..efdca6d1e9 100644 --- a/src/force.h +++ b/src/force.h @@ -100,3 +100,49 @@ class Force : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Invalid pair style + +The choice of pair style is unknown. + +E: Invalid bond style + +The choice of bond style is unknown. + +E: Invalid angle style + +The choice of angle style is unknown. + +E: Invalid dihedral style + +The choice of dihedral style is unknown. + +E: Invalid improper style + +The choice of improper style is unknown. + +E: Invalid kspace style + +The choice of kspace style is unknown. + +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: Numeric index is out of bounds + +UNDOCUMENTED + +E: Expected floating point parameter in input script or data file + +The quantity being read is an integer on non-numeric value. + +E: Expected integer parameter in input script or data file + +The quantity being read is a floating point or non-numeric value. + +*/ diff --git a/src/group.h b/src/group.h index da9e2e0c4f..6c3ea74bca 100644 --- a/src/group.h +++ b/src/group.h @@ -69,3 +69,55 @@ class Group : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Group command before simulation box is defined + +The group 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: Could not find group delete group ID + +Self-explanatory. + +E: Cannot delete group all + +Self-explanatory. + +E: Cannot delete group currently used by a fix + +Self-explanatory. + +E: Cannot delete group currently used by a compute + +Self-explanatory. + +E: Cannot delete group currently used by a dump + +Self-explanatory. + +E: Cannot delete group currently used by atom_modify first + +Self-explanatory. + +E: Too many groups + +The maximum number of atom groups (including the "all" group) is +given by MAX_GROUP in group.cpp and is 32. + +E: Group region ID does not exist + +A region ID used in the group command does not exist. + +E: Group ID does not exist + +A group ID used in the group command does not exist. + +*/ diff --git a/src/improper.h b/src/improper.h index d766015e34..30322a4834 100644 --- a/src/improper.h +++ b/src/improper.h @@ -53,3 +53,17 @@ class Improper : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Improper coeffs are not set + +No improper coefficients have been assigned in the data file or via +the improper_coeff command. + +E: All improper coeffs are not set + +All improper coefficients must be set in the data file or by the +improper_coeff command before running a simulation. + +*/ diff --git a/src/input.h b/src/input.h index fd08a60982..3fe588989d 100644 --- a/src/input.h +++ b/src/input.h @@ -117,3 +117,203 @@ class Input : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +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. + +E: Another input script is already being processed + +Cannot attempt to open a 2nd input script, when the original file is +still being processed. + +E: Cannot open input script %s + +Self-explanatory. + +E: Unbalanced quotes in input line + +No matching end double quote was found following a leading double +quote. + +E: Invalid variable name + +Variable name used in an input script line is invalid. + +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 +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Cannot open logfile %s + +The LAMMPS log file specified in the input script cannot be opened. +Check that the path and name are correct. + +E: Angle_coeff command before simulation box is defined + +The angle_coeff command cannot be used before a read_data, +read_restart, or create_box command. + +E: Angle_coeff command before angle_style is defined + +Coefficients cannot be set in the data file or via the angle_coeff +command until an angle_style has been assigned. + +E: Angle_coeff command when no angles allowed + +The chosen atom style does not allow for angles to be defined. + +E: Angle_style command when no angles allowed + +The chosen atom style does not allow for angles to be defined. + +E: Atom_style command after simulation box is defined + +The atom_style command cannot be used after a read_data, +read_restart, or create_box command. + +E: Bond_coeff command before simulation box is defined + +The bond_coeff command cannot be used before a read_data, +read_restart, or create_box command. + +E: Bond_coeff command before bond_style is defined + +Coefficients cannot be set in the data file or via the bond_coeff +command until an bond_style has been assigned. + +E: Bond_coeff command when no bonds allowed + +The chosen atom style does not allow for bonds to be defined. + +E: Bond_style command when no bonds allowed + +The chosen atom style does not allow for bonds to be defined. + +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: Dihedral_coeff command before simulation box is defined + +The dihedral_coeff command cannot be used before a read_data, +read_restart, or create_box command. + +E: Dihedral_coeff command before dihedral_style is defined + +Coefficients cannot be set in the data file or via the dihedral_coeff +command until an dihedral_style has been assigned. + +E: Dihedral_coeff command when no dihedrals allowed + +The chosen atom style does not allow for dihedrals to be defined. + +E: Dihedral_style command when no dihedrals allowed + +The chosen atom style does not allow for dihedrals to be defined. + +E: Dimension command after simulation box is defined + +The dimension command cannot be used after a read_data, +read_restart, or create_box command. + +E: Improper_coeff command before simulation box is defined + +The improper_coeff command cannot be used before a read_data, +read_restart, or create_box command. + +E: Improper_coeff command before improper_style is defined + +Coefficients cannot be set in the data file or via the improper_coeff +command until an improper_style has been assigned. + +E: Improper_coeff command when no impropers allowed + +The chosen atom style does not allow for impropers to be defined. + +E: Improper_style command when no impropers allowed + +The chosen atom style does not allow for impropers to be defined. + +E: KSpace style has not yet been set + +Cannot use kspace_modify command until a kspace style is set. + +E: Mass command before simulation box is defined + +The mass command cannot be used before a read_data, read_restart, or +create_box command. + +E: Min_style command before simulation box is defined + +The min_style command cannot be used before a read_data, read_restart, +or create_box command. + +E: Newton bond change after simulation box is defined + +The newton command cannot be used to change the newton bond value +after a read_data, read_restart, or create_box command. + +E: Package command after simulation box is defined + +UNDOCUMENTED + +E: Package cuda command without USER-CUDA installed + +UNDOCUMENTED + +E: Pair_coeff command before simulation box is defined + +The pair_coeff command cannot be used before a read_data, +read_restart, or create_box command. + +E: Pair_coeff command before pair_style is defined + +Self-explanatory. + +E: Pair_modify command before pair_style is defined + +Self-explanatory. + +E: Pair_write command before pair_style is defined + +Self-explanatory. + +E: Processors command after simulation box is defined + +The processors command cannot be used after a read_data, read_restart, +or create_box command. + +E: Run_style command before simulation box is defined + +The run_style command cannot be used before a read_data, +read_restart, or create_box command. + +E: Units command after simulation box is defined + +The units command cannot be used after a read_data, read_restart, or +create_box command. + +*/ diff --git a/src/integrate.h b/src/integrate.h index 3c75176a10..853390ae12 100644 --- a/src/integrate.h +++ b/src/integrate.h @@ -49,3 +49,6 @@ class Integrate : protected Pointers { } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/irregular.h b/src/irregular.h index ccd317f2e8..06b840171f 100644 --- a/src/irregular.h +++ b/src/irregular.h @@ -89,3 +89,6 @@ class Irregular : protected Pointers { } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/kspace.h b/src/kspace.h index f77bacfcdc..2e4a7e8cb6 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -48,3 +48,22 @@ class KSpace : protected Pointers { } #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: Bad kspace_modify slab parameter + +Kspace_modify value for the slab/volume keyword must be >= 2.0. + +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. + +*/ diff --git a/src/lammps.h b/src/lammps.h index 811e01b2a5..7a6b74d01d 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -59,3 +59,98 @@ class LAMMPS { } #endif + +/* ERROR/WARNING messages: + +E: Invalid command-line argument + +One or more command-line arguments is invalid. Check the syntax of +the command you are using to launch LAMMPS. + +E: Cannot use -reorder after -partition + +UNDOCUMENTED + +E: Processor partitions are inconsistent + +The total number of processors in all partitions must match the number +of processors LAMMPS is running on. + +E: Must use -in switch with multiple partitions + +A multi-partition simulation cannot read the input script from stdin. +The -in command-line option must be used to specify a file. + +E: Can only use -pscreen with multiple partitions + +UNDOCUMENTED + +E: Can only use -plog with multiple partitions + +UNDOCUMENTED + +E: Cannot open universe screen file + +For a multi-partition run, the master screen file cannot be opened. +Check that the directory you are running in allows for files to be +created. + +E: Cannot open log.lammps + +The default LAMMPS log file cannot be opened. Check that the +directory you are running in allows for files to be created. + +E: Cannot open universe log file + +For a multi-partition run, the master log file cannot be opened. +Check that the directory you are running in allows for files to be +created. + +E: Cannot open input script %s + +Self-explanatory. + +E: Cannot open screen file + +The screen file specified as a command-line argument cannot be +opened. Check that the directory you are running in allows for files +to be created. + +E: Cannot open logfile + +The LAMMPS log file named in a command-line argument cannot be opened. +Check that the path and name are correct. + +E: Smallint setting in lmptype.h is invalid + +It has to be the size of an integer. + +E: Tagint setting in lmptype.h is invalid + +Tagint must be as large or larger than smallint. + +E: Bigint setting in lmptype.h is invalid + +Size of bigint is less than size of tagint. + +E: MPI_LMP_TAGINT and tagint in lmptype.h are not compatible + +The size of the MPI datatype does not match the size of a tagint. + +E: MPI_LMP_BIGINT and bigint in lmptype.h are not compatible + +The size of the MPI datatype does not match the size of a bigint. + +E: Small, tag, big integers are not sized correctly + +UNDOCUMENTED + +E: 64-bit atom IDs are not yet supported + +UNDOCUMENTED + +E: Cannot use -cuda on without USER-CUDA installed + +UNDOCUMENTED + +*/ diff --git a/src/lattice.h b/src/lattice.h index f38d2ac556..c539856655 100644 --- a/src/lattice.h +++ b/src/lattice.h @@ -58,3 +58,59 @@ private: } #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: Lattice style incompatible with simulation dimension + +2d simulation can use sq, sq2, or hex lattice. 3d simulation can use +sc, bcc, or fcc lattice. + +E: Invalid option in lattice command for non-custom style + +Certain lattice keywords are not supported unless the +lattice style is "custom". + +E: No basis atoms in lattice + +Basis atoms must be defined for lattice style user. + +E: Lattice orient vectors are not orthogonal + +The three specified lattice orientation vectors must be mutually +orthogonal. + +E: Lattice orient vectors are not right-handed + +The three specified lattice orientation vectors must create a +right-handed coordinate system such that a1 cross a2 = a3. + +E: Lattice primitive vectors are collinear + +The specified lattice primitive vectors do not for a unit cell with +non-zero volume. + +E: Lattice settings are not compatible with 2d simulation + +One or more of the specified lattice vectors has a non-zero z +component. + +E: Lattice spacings are invalid + +Each x,y,z spacing must be > 0. + +E: Degenerate lattice primitive vectors + +Invalid set of 3 lattice vectors for lattice command. + +E: Zero-length lattice orient vector + +Self-explanatory. + +*/ diff --git a/src/library.h b/src/library.h index 3d692b4f50..213a004c25 100644 --- a/src/library.h +++ b/src/library.h @@ -44,3 +44,6 @@ void lammps_put_coords(void *, double *); #ifdef __cplusplus } #endif +/* ERROR/WARNING messages: + +*/ diff --git a/src/memory.h b/src/memory.h index 9ee0898e37..e47dad97c3 100644 --- a/src/memory.h +++ b/src/memory.h @@ -479,3 +479,20 @@ class Memory : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Failed to allocate %ld bytes for array %s + +UNDOCUMENTED + +E: Failed to reallocate %ld bytes for array %s + +UNDOCUMENTED + +E: Cannot create/grow a vector/array of pointers for %s + +LAMMPS code is making an illegal call to the templated memory +allocaters, to create a vector or array of pointers. + +*/ diff --git a/src/min.h b/src/min.h index 47956059d8..b6cda2dcbf 100644 --- a/src/min.h +++ b/src/min.h @@ -107,3 +107,35 @@ class Min : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +W: Resetting reneighboring criteria during minimization + +Minimization requires that neigh_modify settings be delay = 0, every = +1, check = yes. Since these settings were not in place, LAMMPS +changed them and will restore them to their original values after the +minimization. + +E: Minimization could not find thermo_pe compute + +This compute is created by the thermo command. It must have been +explicitly deleted by a uncompute command. + +E: Cannot use a damped dynamics min style with fix box/relax + +This is a current restriction in LAMMPS. Use another minimizer +style. + +E: Cannot use a damped dynamics min style with per-atom DOF + +This is a current restriction in LAMMPS. Use another minimizer +style. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/ diff --git a/src/minimize.h b/src/minimize.h index 61f81748f9..8a4fa36f48 100644 --- a/src/minimize.h +++ b/src/minimize.h @@ -34,3 +34,23 @@ class Minimize : protected Pointers { #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: Minimize command before simulation box is defined + +The minimize command cannot be used before a read_data, read_restart, +or create_box command. + +E: Too many iterations + +You must use a number of iterations that fit in a 32-bit integer +for minimization. + +*/ diff --git a/src/modify.h b/src/modify.h index 637ca702ee..21c2981435 100644 --- a/src/modify.h +++ b/src/modify.h @@ -138,3 +138,69 @@ class Modify : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +W: One or more atoms are time integrated more than once + +This is probably an error since you typically do not want to +advance the positions or velocities of an atom more than once +per timestep. + +E: Fix command before simulation box is defined + +The fix 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: Could not find fix group ID + +A group ID used in the fix command does not exist. + +E: Replacing a fix, but new style != old style + +A fix ID can be used a 2nd time, but only if the style matches the +previous fix. In this case it is assumed you with to reset a fix's +parameters. This error may mean you are mistakenly re-using a fix ID +when you do not intend to. + +W: Replacing a fix, but new group != old group + +The ID and style of a fix match for a fix you are changing with a fix +command, but the new group you are specifying does not match the old +group. + +E: Invalid fix style + +The choice of fix style is unknown. + +E: Could not find fix_modify ID + +A fix ID used in the fix_modify command does not exist. + +E: Could not find fix ID to delete + +Self-explanatory. + +E: Reuse of compute ID + +A compute ID cannot be used twice. + +E: Invalid compute style + +Self-explanatory. + +E: Could not find compute_modify ID + +Self-explanatory. + +E: Could not find compute ID to delete + +Self-explanatory. + +*/ diff --git a/src/GPU/pair_lj_sdk_gpu.h b/src/neigh_bond.h similarity index 52% rename from src/GPU/pair_lj_sdk_gpu.h rename to src/neigh_bond.h index cb5e30bd45..351810f5a1 100644 --- a/src/GPU/pair_lj_sdk_gpu.h +++ b/src/neigh_bond.h @@ -11,38 +11,22 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#ifdef PAIR_CLASS +/* ERROR/WARNING messages: -PairStyle(lj/sdk/gpu,PairLJSDKGPU) -PairStyle(cg/cmm/gpu,PairLJSDKGPU) +E: Bond atoms %d %d missing on proc %d at step %ld -#else +UNDOCUMENTED -#ifndef LMP_PAIR_LJ_SDK_GPU_H -#define LMP_PAIR_LJ_SDK_GPU_H +E: Angle atoms %d %d %d missing on proc %d at step %ld -#include "pair_lj_sdk.h" +UNDOCUMENTED -namespace LAMMPS_NS { +E: Dihedral atoms %d %d %d %d missing on proc %d at step %ld -class PairLJSDKGPU : public PairLJSDK { - public: - PairLJSDKGPU(LAMMPS *lmp); - ~PairLJSDKGPU(); - template - void cpu_compute(int, int, int *, int *, int **); - void compute(int, int); - void init_style(); - double memory_usage(); +UNDOCUMENTED - enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; +E: Improper atoms %d %d %d %d missing on proc %d at step %ld - private: - int gpu_mode; - double cpu_time; - int *gpulist; -}; +UNDOCUMENTED -} -#endif -#endif +*/ diff --git a/src/neigh_derive.h b/src/neigh_derive.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_derive.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ERROR/WARNING messages: + +E: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neigh_full.h b/src/neigh_full.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_full.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ERROR/WARNING messages: + +E: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neigh_gran.h b/src/neigh_gran.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_gran.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ERROR/WARNING messages: + +E: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neigh_half_bin.h b/src/neigh_half_bin.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_half_bin.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ERROR/WARNING messages: + +E: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neigh_half_multi.h b/src/neigh_half_multi.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_half_multi.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ERROR/WARNING messages: + +E: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neigh_half_nsq.h b/src/neigh_half_nsq.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_half_nsq.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ERROR/WARNING messages: + +E: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neigh_respa.h b/src/neigh_respa.h new file mode 100644 index 0000000000..bcc9497925 --- /dev/null +++ b/src/neigh_respa.h @@ -0,0 +1,22 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ERROR/WARNING messages: + +E: Neighbor list overflow, boost neigh_modify one or page + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the neighbor page size and the max number of +neighbors allowed for one atom. + +*/ diff --git a/src/neighbor.cpp b/src/neighbor.cpp index a918249f96..54ead69fbd 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1639,11 +1639,9 @@ void Neighbor::modify_params(int narg, char **arg) } else if (strcmp(arg[iarg+1],"molecule") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal neigh_modify command"); - if (atom->molecule_flag == 0) { - char *str = (char *) - "Neigh_modify exclude molecule requires atom attribute molecule"; - error->all(FLERR,str); - } + if (atom->molecule_flag == 0) + error->all(FLERR,"Neigh_modify exclude molecule " + "requires atom attribute molecule"); if (nex_mol == maxex_mol) { maxex_mol += EXDELTA; memory->grow(ex_mol_group,maxex_mol,"neigh:ex_mol_group"); diff --git a/src/neighbor.h b/src/neighbor.h index 898298682a..6f45743c55 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -299,3 +299,86 @@ class Neighbor : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Neighbor delay must be 0 or multiple of every setting + +The delay and every parameters set via the neigh_modify command are +inconsistent. If the delay setting is non-zero, then it must be a +multiple of the every setting. + +E: Neighbor page size must be >= 10x the one atom setting + +This is required to prevent wasting too much memory. + +E: Invalid atom type in neighbor exclusion list + +Atom types must range from 1 to Ntypes inclusive. + +E: Neighbor include group not allowed with ghost neighbors + +This is a current restriction within LAMMPS. + +E: Neighbor multi not yet enabled for ghost neighbors + +This is a current restriction within LAMMPS. + +E: Neighbor multi not yet enabled for granular + +Self-explanatory. + +E: Neighbor multi not yet enabled for rRESPA + +Self-explanatory. + +E: Neighbors of ghost atoms only allowed for full neighbor lists + +This is a current restriction within LAMMPS. + +E: Too many local+ghost atoms for neighbor list + +UNDOCUMENTED + +W: Building an occasional neighobr list when atoms may have moved too far + +This can cause LAMMPS to crash when the neighbor list is built. +The solution is to check for building the regular neighbor lists +more frequently. + +E: Domain too large for neighbor bins + +The domain has become extremely large so that neighbor bins cannot be +used. Most likely, one or more atoms have been blown out of the +simulation box to a great distance. + +E: Cannot use neighbor bins - box size << cutoff + +Too many neighbor bins will be created. This typically happens when +the simulation box is very small in some dimension, compared to the +neighbor cutoff. Use the "nsq" style instead of "bin" style. + +E: Too many neighbor bins + +This is likely due to an immense simulation box that has blown up +to a large size. + +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: Invalid group ID in neigh_modify command + +A group ID used in the neigh_modify command does not exist. + +E: Neigh_modify include group != atom_modify first group + +Self-explanatory. + +E: Neigh_modify exclude molecule requires atom attribute molecule + +Self-explanatory. + +*/ diff --git a/src/output.h b/src/output.h index 735cd28f30..be30236158 100644 --- a/src/output.h +++ b/src/output.h @@ -68,3 +68,74 @@ class Output : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Variable name for thermo every does not exist + +Self-explanatory. + +E: Variable for thermo every is invalid style + +Only equal-style variables can be used. + +E: Variable name for dump every does not exist + +Self-explanatory. + +E: Variable for dump every is invalid style + +Only equal-style variables can be used. + +E: Dump every variable returned a bad timestep + +The variable must return a timestep greater than the current timestep. + +E: Thermo every variable returned a bad timestep + +The variable must return a timestep greater than the current timestep. + +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: Reuse of dump ID + +A dump ID cannot be used twice. + +E: Could not find dump group ID + +A group ID used in the dump command does not exist. + +E: Invalid dump frequency + +Dump frequency must be 1 or greater. + +E: Invalid dump style + +The choice of dump style is unknown. + +E: Cound not find dump_modify ID + +Self-explanatory. + +E: Could not find undump ID + +A dump ID used in the undump command does not exist. + +E: Thermo_style command before simulation box is defined + +The thermo_style command cannot be used before a read_data, +read_restart, or create_box command. + +W: New thermo_style command, previous thermo_modify settings will be lost + +If a thermo_style command is used after a thermo_modify command, the +settings changed by the thermo_modify command will be reset to their +default values. This is because the thermo_modify commmand acts on +the currently defined thermo style, and a thermo_style command creates +a new style. + +*/ diff --git a/src/pair.h b/src/pair.h index ed64c43e47..a1dca5c744 100644 --- a/src/pair.h +++ b/src/pair.h @@ -170,3 +170,84 @@ class Pair : protected Pointers { } #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: Too many total bits for bitmapped lookup table + +Table size specified via pair_modify command is too large. Note that +a value of N generates a 2^N size table. + +E: Cannot have both pair_modify shift and tail set to yes + +These 2 options are contradictory. + +E: Cannot use pair tail corrections with 2d simulations + +The correction factors are only currently defined for 3d systems. + +W: Using pair tail corrections with nonperiodic system + +This is probably a bogus thing to do, since tail corrections are +computed by integrating the density of a periodic system out to +infinity. + +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 does not support pair_write + +The pair style does not have a single() function, so it can +not be invoked by pair write. + +E: Invalid atom types in pair_write command + +Atom types must range from 1 to Ntypes inclusive. + +E: Invalid style in pair_write command + +Self-explanatory. Check the input script. + +E: Invalid cutoffs in pair_write command + +Inner cutoff must be larger than 0.0 and less than outer cutoff. + +E: Cannot open pair_write file + +The specified output file for pair energies and forces cannot be +opened. Check that the path and name are correct. + +E: Bitmapped lookup tables require int/float be same size + +Cannot use pair tables on this machine, because of word sizes. Use +the pair_modify command with table 0 instead. + +W: Table inner cutoff >= outer cutoff + +You specified an inner cutoff for a Coulombic table that is longer +than the global cutoff. Probably not what you wanted. + +E: Too many exponent bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. + +E: Too many mantissa bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. + +E: Too few bits for lookup table + +Table size specified via pair_modify command does not work with your +machine's floating point representation. + +*/ diff --git a/src/pair_born.h b/src/pair_born.h index 716392eb83..bc5943d3d8 100644 --- a/src/pair_born.h +++ b/src/pair_born.h @@ -53,3 +53,22 @@ class PairBorn : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/pair_born_coul_wolf.h b/src/pair_born_coul_wolf.h index d643a6e996..56493c8d24 100644 --- a/src/pair_born_coul_wolf.h +++ b/src/pair_born_coul_wolf.h @@ -54,3 +54,26 @@ class PairBornCoulWolf : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style born/coul/Wolf requires atom attribute q + +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. + +*/ diff --git a/src/pair_buck.h b/src/pair_buck.h index 4e722eb41a..4feeaae2b7 100644 --- a/src/pair_buck.h +++ b/src/pair_buck.h @@ -52,3 +52,22 @@ class PairBuck : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h index dcf7a5c4e9..d4db4f8cae 100644 --- a/src/pair_buck_coul_cut.h +++ b/src/pair_buck_coul_cut.h @@ -53,3 +53,26 @@ class PairBuckCoulCut : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style buck/coul/cut requires atom attribute q + +The atom style defined does not have this attribute. + +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. + +*/ diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h index 1b5680976e..4835b32e89 100644 --- a/src/pair_coul_cut.h +++ b/src/pair_coul_cut.h @@ -51,3 +51,21 @@ class PairCoulCut : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style coul/cut requires atom attribute q + +The atom style defined does not have these attributes. + +*/ diff --git a/src/pair_coul_debye.h b/src/pair_coul_debye.h index b3db256557..33f2785b24 100644 --- a/src/pair_coul_debye.h +++ b/src/pair_coul_debye.h @@ -41,3 +41,13 @@ class PairCoulDebye : public PairCoulCut { #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. + +*/ diff --git a/src/pair_coul_wolf.h b/src/pair_coul_wolf.h index acdcb5f185..a7ed784b83 100644 --- a/src/pair_coul_wolf.h +++ b/src/pair_coul_wolf.h @@ -50,3 +50,21 @@ class PairCoulWolf : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair coul/wolf requires atom attribute q + +UNDOCUMENTED + +*/ diff --git a/src/pair_dpd.h b/src/pair_dpd.h index 0784eefb6c..b74c0aaf8f 100644 --- a/src/pair_dpd.h +++ b/src/pair_dpd.h @@ -54,3 +54,30 @@ class PairDPD : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair dpd requires ghost atoms store velocity + +Use the communicate vel yes command to enable this. + +W: Pair dpd needs newton pair on for momentum conservation + +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. + +*/ diff --git a/src/pair_dpd_tstat.h b/src/pair_dpd_tstat.h index 06f3ac0b8f..d4383c56bc 100644 --- a/src/pair_dpd_tstat.h +++ b/src/pair_dpd_tstat.h @@ -42,3 +42,17 @@ class PairDPDTstat : public PairDPD { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_gauss.h b/src/pair_gauss.h index 795079273a..fe0f6a65b3 100644 --- a/src/pair_gauss.h +++ b/src/pair_gauss.h @@ -52,3 +52,22 @@ class PairGauss : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 0f090a0310..db0459deae 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -64,3 +64,60 @@ class PairHybrid : public Pair { #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: Pair style hybrid cannot use same pair style twice + +The sub-style arguments of pair_style hybrid cannot be duplicated. +Check the input script. + +E: Pair style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Pair style hybrid cannot have none as an argument + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair coeff for hybrid has invalid style + +Style in pair coeff must have been listed in pair_style command. + +E: Pair hybrid sub-style is not used + +No pair_coeff command used a sub-style specified in the pair_style +command. + +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: Invoked pair single on pair style none + +A command (e.g. a dump) attempted to invoke the single() function on a +pair style none, which is illegal. You are probably attempting to +compute per-atom quantities with an undefined pair style. + +E: Pair hybrid sub-style does not support single call + +You are attempting to invoke a single() call on a pair style +that doesn't support it. + +E: Coulomb cutoffs of pair hybrid sub-styles do not match + +If using a Kspace solver, all Coulomb cutoffs of long pair styles must +be the same. + +*/ diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index dea84bae4c..a3da3254b8 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -38,3 +38,15 @@ class PairHybridOverlay : public PairHybrid { #endif #endif + +/* ERROR/WARNING messages: + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair coeff for hybrid has invalid style + +Style in pair coeff must have been listed in pair_style command. + +*/ diff --git a/src/pair_lj96_cut.h b/src/pair_lj96_cut.h index 1e9b94ae03..4d2f619477 100644 --- a/src/pair_lj96_cut.h +++ b/src/pair_lj96_cut.h @@ -59,3 +59,22 @@ class PairLJ96Cut : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/ diff --git a/src/pair_lj_cubic.h b/src/pair_lj_cubic.h index 9acf98a2ce..0b90f25ff5 100644 --- a/src/pair_lj_cubic.h +++ b/src/pair_lj_cubic.h @@ -64,3 +64,17 @@ namespace PairLJCubicConstants { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_lj_cut.h b/src/pair_lj_cut.h index 75c1c367be..200f4ab434 100644 --- a/src/pair_lj_cut.h +++ b/src/pair_lj_cut.h @@ -59,3 +59,22 @@ class PairLJCut : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair cutoff < Respa interior cutoff + +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. + +*/ diff --git a/src/pair_lj_cut_coul_cut.h b/src/pair_lj_cut_coul_cut.h index 0302f2d21b..3746df9f91 100644 --- a/src/pair_lj_cut_coul_cut.h +++ b/src/pair_lj_cut_coul_cut.h @@ -53,3 +53,21 @@ class PairLJCutCoulCut : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/cut/coul/cut requires atom attribute q + +The atom style defined does not have this attribute. + +*/ diff --git a/src/pair_lj_cut_coul_debye.h b/src/pair_lj_cut_coul_debye.h index 4d10e89c12..073c1b5b02 100644 --- a/src/pair_lj_cut_coul_debye.h +++ b/src/pair_lj_cut_coul_debye.h @@ -42,3 +42,13 @@ class PairLJCutCoulDebye : public PairLJCutCoulCut { #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. + +*/ diff --git a/src/pair_lj_expand.h b/src/pair_lj_expand.h index 568827c3c1..a0babd99dc 100644 --- a/src/pair_lj_expand.h +++ b/src/pair_lj_expand.h @@ -52,3 +52,17 @@ class PairLJExpand : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_lj_gromacs.h b/src/pair_lj_gromacs.h index c6a7b5976f..3e61d76450 100644 --- a/src/pair_lj_gromacs.h +++ b/src/pair_lj_gromacs.h @@ -52,3 +52,17 @@ class PairLJGromacs : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_lj_gromacs_coul_gromacs.h b/src/pair_lj_gromacs_coul_gromacs.h index 5f41a456aa..bb6d28ba04 100644 --- a/src/pair_lj_gromacs_coul_gromacs.h +++ b/src/pair_lj_gromacs_coul_gromacs.h @@ -54,3 +54,21 @@ class PairLJGromacsCoulGromacs : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/gromacs/coul/gromacs requires atom attribute q + +An atom_style with this attribute is needed. + +*/ diff --git a/src/pair_lj_smooth.h b/src/pair_lj_smooth.h index ecc67dd527..b81a1b79ff 100644 --- a/src/pair_lj_smooth.h +++ b/src/pair_lj_smooth.h @@ -53,3 +53,17 @@ class PairLJSmooth : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_morse.h b/src/pair_morse.h index a6c628d3f0..2110237b7d 100644 --- a/src/pair_morse.h +++ b/src/pair_morse.h @@ -53,3 +53,22 @@ class PairMorse : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/pair_soft.h b/src/pair_soft.h index 5cb8950659..0156a877ee 100644 --- a/src/pair_soft.h +++ b/src/pair_soft.h @@ -54,3 +54,17 @@ class PairSoft : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/pair_table.h b/src/pair_table.h index 3ef6466261..80c8f556ca 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -73,3 +73,74 @@ class PairTable : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Pair distance < table inner cutoff + +Two atoms are closer together than the pairwise table allows. + +E: Pair distance > table outer cutoff + +Two atoms are further apart than the pairwise table allows. + +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: Unknown table style in pair_style command + +Style of table is invalid for use with pair_style table command. + +E: Illegal number of pair table entries + +There must be at least 2 table entries. + +E: Invalid pair table length + +Length of read-in pair table is invalid + +E: Invalid pair table cutoff + +Cutoffs in pair_coeff command are not valid with read-in pair table. + +E: Bitmapped table in file does not match requested table + +Setting for bitmapped table in pair_coeff command must match table +in file exactly. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Did not find keyword in table file + +Keyword used in pair_coeff command was not found in table file. + +E: Bitmapped table is incorrect length in table file + +Number of table entries is not a correct power of 2. + +E: Invalid keyword in pair table parameters + +Keyword used in list of table parameters is not recognized. + +E: Pair table parameters did not set N + +List of pair table parameters must include N setting. + +E: Pair table cutoffs must all be equal to use with KSpace + +When using pair style table with a long-range KSpace solver, the +cutoffs for all atom type pairs must all be the same, since the +long-range solver starts at that cutoff. + +*/ diff --git a/src/pair_yukawa.h b/src/pair_yukawa.h index a7dfab9474..2c07456c8f 100644 --- a/src/pair_yukawa.h +++ b/src/pair_yukawa.h @@ -51,3 +51,17 @@ class PairYukawa : public Pair { #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: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/procmap.h b/src/procmap.h index 8884f70770..f4f98f43d0 100644 --- a/src/procmap.h +++ b/src/procmap.h @@ -54,3 +54,47 @@ class ProcMap : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Could not create 3d grid of processors + +UNDOCUMENTED + +E: Processors twogrid requires proc count be a multiple of core count + +UNDOCUMENTED + +E: Could not create twolevel 3d grid of processors + +UNDOCUMENTED + +E: Could not create numa 3d grid of processors + +UNDOCUMENTED + +E: Could not create numa grid of processors + +UNDOCUMENTED + +E: Cannot open custom file + +UNDOCUMENTED + +E: Unexpected end of custom file + +UNDOCUMENTED + +E: Processors custom grid file is inconsistent + +UNDOCUMENTED + +E: Processors custom grid file is invalid + +UNDOCUMENTED + +E: Cannot open processors custom file + +UNDOCUMENTED + +*/ diff --git a/src/random_mars.h b/src/random_mars.h index 19bf3df83c..6c183bcc5f 100644 --- a/src/random_mars.h +++ b/src/random_mars.h @@ -36,3 +36,12 @@ class RanMars : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Invalid seed for Marsaglia random # generator + +The initial seed for this random number generator must be a positive +integer less than or equal to 900 million. + +*/ diff --git a/src/random_park.h b/src/random_park.h index 3119ae995a..7b17184983 100644 --- a/src/random_park.h +++ b/src/random_park.h @@ -36,3 +36,12 @@ class RanPark : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Invalid seed for Park random # generator + +The initial seed for this random number generator must be a positive +integer. + +*/ diff --git a/src/read_data.h b/src/read_data.h index 67398469c5..6426054a44 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -74,3 +74,317 @@ class ReadData : protected Pointers { #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 read_data after simulation box is defined + +The read_data command cannot be used after a read_data, +read_restart, or create_box command. + +E: Cannot run 2d simulation with nonperiodic Z dimension + +Use the boundary command to make the z dimension periodic in order to +run a 2d simulation. + +E: Must read Atoms before Velocities + +The Atoms section of a data file must come before a Velocities +section. + +E: Invalid data file section: Ellipsoids + +UNDOCUMENTED + +E: Must read Atoms before Ellipsoids + +UNDOCUMENTED + +E: Invalid data file section: Lines + +UNDOCUMENTED + +E: Must read Atoms before Lines + +UNDOCUMENTED + +E: Invalid data file section: Triangles + +UNDOCUMENTED + +E: Must read Atoms before Triangles + +UNDOCUMENTED + +E: Invalid data file section: Bonds + +Atom style does not allow bonds. + +E: Must read Atoms before Bonds + +The Atoms section of a data file must come before a Bonds section. + +E: Invalid data file section: Angles + +Atom style does not allow angles. + +E: Must read Atoms before Angles + +The Atoms section of a data file must come before an Angles section. + +E: Invalid data file section: Dihedrals + +Atom style does not allow dihedrals. + +E: Must read Atoms before Dihedrals + +The Atoms section of a data file must come before a Dihedrals section. + +E: Invalid data file section: Impropers + +Atom style does not allow impropers. + +E: Must read Atoms before Impropers + +The Atoms section of a data file must come before an Impropers +section. + +E: Must define pair_style before Pair Coeffs + +Must use a pair_style command before reading a data file that defines +Pair Coeffs. + +E: Invalid data file section: Bond Coeffs + +Atom style does not allow bonds. + +E: Must define bond_style before Bond Coeffs + +Must use a bond_style command before reading a data file that +defines Bond Coeffs. + +E: Invalid data file section: Angle Coeffs + +Atom style does not allow angles. + +E: Must define angle_style before Angle Coeffs + +Must use an angle_style command before reading a data file that +defines Angle Coeffs. + +E: Invalid data file section: Dihedral Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before Dihedral Coeffs + +Must use a dihedral_style command before reading a data file that +defines Dihedral Coeffs. + +E: Invalid data file section: Improper Coeffs + +Atom style does not allow impropers. + +E: Must define improper_style before Improper Coeffs + +Must use an improper_style command before reading a data file that +defines Improper Coeffs. + +E: Invalid data file section: BondBond Coeffs + +Atom style does not allow angles. + +E: Must define angle_style before BondBond Coeffs + +Must use an angle_style command before reading a data file that +defines Angle Coeffs. + +E: Invalid data file section: BondAngle Coeffs + +Atom style does not allow angles. + +E: Must define angle_style before BondAngle Coeffs + +Must use an angle_style command before reading a data file that +defines Angle Coeffs. + +E: Invalid data file section: MiddleBondTorsion Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before MiddleBondTorsion Coeffs + +Must use a dihedral_style command before reading a data file that +defines MiddleBondTorsion Coeffs. + +E: Invalid data file section: EndBondTorsion Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before EndBondTorsion Coeffs + +Must use a dihedral_style command before reading a data file that +defines EndBondTorsion Coeffs. + +E: Invalid data file section: AngleTorsion Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before AngleTorsion Coeffs + +Must use a dihedral_style command before reading a data file that +defines AngleTorsion Coeffs. + +E: Invalid data file section: AngleAngleTorsion Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before AngleAngleTorsion Coeffs + +Must use a dihedral_style command before reading a data file that +defines AngleAngleTorsion Coeffs. + +E: Invalid data file section: BondBond13 Coeffs + +Atom style does not allow dihedrals. + +E: Must define dihedral_style before BondBond13 Coeffs + +Must use a dihedral_style command before reading a data file that +defines BondBond13 Coeffs. + +E: Invalid data file section: AngleAngle Coeffs + +Atom style does not allow impropers. + +E: Must define improper_style before AngleAngle Coeffs + +Must use an improper_style command before reading a data file that +defines AngleAngle Coeffs. + +E: Unknown identifier in data file: %s + +A section of the data file cannot be read by LAMMPS. + +E: No atoms in data file + +The header of the data file indicated that atoms would be included, +but they were not present. + +E: Unexpected end of data file + +LAMMPS hit the end of the data file while attempting to read a +section. Something is wrong with the format of the data file. + +E: No ellipsoids allowed with this atom style + +UNDOCUMENTED + +E: No lines allowed with this atom style + +UNDOCUMENTED + +E: No triangles 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. + +E: No bonds allowed with this atom style + +Self-explanatory. Check data file. + +E: No angles allowed with this atom style + +Self-explanatory. Check data file. + +E: No dihedrals allowed with this atom style + +Self-explanatory. Check data file. + +E: No impropers allowed with this atom style + +Self-explanatory. Check data file. + +E: Bonds defined but no bond types + +The data file header lists bonds but no bond types. + +E: Angles defined but no angle types + +The data file header lists angles but no angle types. + +E: Dihedrals defined but no dihedral types + +The data file header lists dihedrals but no dihedral types. + +E: Impropers defined but no improper types + +The data file header lists improper but no improper types. + +E: Did not assign all atoms correctly + +Atoms read in from a data file were not assigned correctly to +processors. This is likely due to some atom coordinates being +outside a non-periodic simulation box. + +E: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +E: Bonds assigned incorrectly + +Bonds read in from the data file were not assigned correctly to atoms. +This means there is something invalid about the topology definitions. + +E: Angles assigned incorrectly + +Angles read in from the data file were not assigned correctly to +atoms. This means there is something invalid about the topology +definitions. + +E: Dihedrals assigned incorrectly + +Dihedrals read in from the data file were not assigned correctly to +atoms. This means there is something invalid about the topology +definitions. + +E: Impropers assigned incorrectly + +Impropers read in from the data file were not assigned correctly to +atoms. This means there is something invalid about the topology +definitions. + +E: Molecular data file has too many atoms + +These kids of data files are currently limited to a number +of atoms that fits in a 32-bit integer. + +E: Needed topology not in data file + +The header of the data file indicated that bonds or angles or +dihedrals or impropers would be included, but they were not present. + +E: Needed bonus data not in data file + +UNDOCUMENTED + +E: Cannot open gzipped file + +LAMMPS is attempting to open a gzipped version of the specified file +but was unsuccessful. Check that the path and name are correct. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +*/ diff --git a/src/read_restart.h b/src/read_restart.h index 162fb085fe..14c1131bda 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -50,3 +50,99 @@ class ReadRestart : protected Pointers { #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 read_restart after simulation box is defined + +The read_restart command cannot be used after a read_data, +read_restart, or create_box command. + +E: Cannot open restart file %s + +Self-explanatory. + +E: Did not assign all atoms correctly + +Atoms read in from a data file were not assigned correctly to +processors. This is likely due to some atom coordinates being +outside a non-periodic simulation box. + +E: Cannot open dir to search for restart file + +Using a "*" in the name of the restart file will open the current +directory to search for matching file names. + +E: Found no restart file matching pattern + +When using a "*" in the restart file name, no matching file was found. + +W: Restart file version does not match LAMMPS version + +This may cause problems when reading the restart file. + +E: Smallint setting in lmptype.h is not compatible + +Smallint stored in restart file is not consistent with LAMMPS version +you are running. + +E: Tagint setting in lmptype.h is not compatible + +Smallint stored in restart file is not consistent with LAMMPS version +you are running. + +E: Bigint setting in lmptype.h is not compatible + +Bigint stored in restart file is not consistent with LAMMPS version +you are running. + +E: Cannot run 2d simulation with nonperiodic Z dimension + +Use the boundary command to make the z dimension periodic in order to +run a 2d simulation. + +W: Restart file used different # of processors + +The restart file was written out by a LAMMPS simulation running on a +different number of processors. Due to round-off, the trajectories of +your restarted simulation may diverge a little more quickly than if +you ran on the same # of processors. + +W: Restart file used different 3d processor grid + +The restart file was written out by a LAMMPS simulation running on a +different 3d grid of processors. Due to round-off, the trajectories +of your restarted simulation may diverge a little more quickly than if +you ran on the same # of processors. + +W: Restart file used different newton pair setting, using input script value + +The input script value will override the setting in the restart file. + +W: Restart file used different newton bond setting, using restart file value + +The restart file value will override the setting in the input script. + +W: Restart file used different boundary settings, using restart file values + +Your input script cannot change these restart file settings. + +E: Invalid flag in header section of restart file + +Unrecognized entry in restart file. + +E: Invalid flag in type arrays section of restart file + +Unrecognized entry in restart file. + +E: Invalid flag in force field section of restart file + +Unrecognized entry in restart file. + +*/ diff --git a/src/region.h b/src/region.h index c0b55daa1c..7a61f9b7b1 100644 --- a/src/region.h +++ b/src/region.h @@ -70,3 +70,38 @@ class Region : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Variable name for region does not exist + +Self-explanatory. + +E: Variable for region is invalid style + +Only equal-style variables can be used. + +E: Variable for region is not equal style + +Self-explanatory. + +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: Region union or intersect cannot be dynamic + +The sub-regions can be dynamic, but not the combined region. + +E: Use of region with undefined lattice + +If scale = lattice (the default) for the region command, then a +lattice must first be defined via the lattice command. + +E: Region cannot have 0 length rotation vector + +Self-explanatory. + +*/ diff --git a/src/region_block.h b/src/region_block.h index 82a3e93c93..111051a3e3 100644 --- a/src/region_block.h +++ b/src/region_block.h @@ -42,3 +42,18 @@ class RegBlock : public Region { #endif #endif + +/* ERROR/WARNING messages: + +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: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/ diff --git a/src/region_cone.h b/src/region_cone.h index 96121ec034..782ebf2b3c 100644 --- a/src/region_cone.h +++ b/src/region_cone.h @@ -50,3 +50,18 @@ class RegCone : public Region { #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 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. + +*/ diff --git a/src/region_cylinder.h b/src/region_cylinder.h index 60de581654..63de0f1aed 100644 --- a/src/region_cylinder.h +++ b/src/region_cylinder.h @@ -45,3 +45,18 @@ class RegCylinder : public Region { #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 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. + +*/ diff --git a/src/region_intersect.h b/src/region_intersect.h index af16601bf6..c5ad1a0b0d 100644 --- a/src/region_intersect.h +++ b/src/region_intersect.h @@ -42,3 +42,17 @@ class RegIntersect : public Region { #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: Region intersect region ID does not exist + +Self-explanatory. + +*/ diff --git a/src/region_plane.h b/src/region_plane.h index 9dadd93071..8443a4c55e 100644 --- a/src/region_plane.h +++ b/src/region_plane.h @@ -41,3 +41,13 @@ class RegPlane : public Region { #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. + +*/ diff --git a/src/region_prism.h b/src/region_prism.h index fc3caf54b7..01f813c5fc 100644 --- a/src/region_prism.h +++ b/src/region_prism.h @@ -60,3 +60,18 @@ class RegPrism : public Region { #endif #endif + +/* ERROR/WARNING messages: + +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: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/ diff --git a/src/region_sphere.h b/src/region_sphere.h index 46c990b7d1..53bbafd44a 100644 --- a/src/region_sphere.h +++ b/src/region_sphere.h @@ -41,3 +41,13 @@ class RegSphere : public Region { #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. + +*/ diff --git a/src/region_union.h b/src/region_union.h index 8e09d638a3..aace98bfc4 100644 --- a/src/region_union.h +++ b/src/region_union.h @@ -42,3 +42,18 @@ class RegUnion : public Region { #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: Region union region ID does not exist + +One or more of the region IDs specified by the region union command +does not exist. + +*/ diff --git a/src/replicate.h b/src/replicate.h index db20f06e34..5c8f8eb967 100644 --- a/src/replicate.h +++ b/src/replicate.h @@ -34,3 +34,51 @@ class Replicate : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Replicate command before simulation box is defined + +The replicate 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: Cannot replicate 2d simulation in z dimension + +The replicate command cannot replicate a 2d simulation in the z +dimension. + +W: Replicating in a non-periodic dimension + +The parameters for a replicate command will cause a non-periodic +dimension to be replicated; this may cause unwanted behavior. + +E: Cannot replicate with fixes that store atom quantities + +Either fixes are defined that create and store atom-based vectors or a +restart file was read which included atom-based vectors for fixes. +The replicate command cannot duplicate that information for new atoms. +You should use the replicate command before fixes are applied to the +system. + +E: Replicated molecular system atom IDs are too big + +See the setting for the allowed atom ID size in the src/lmptype.h +file. + +E: Replicated system is too big + +See the setting for bigint in the src/lmptype.h file. + +E: Replicate did not assign all atoms correctly + +Atoms replicated by the replicate command were not assigned correctly +to processors. This is likely due to some atom coordinates being +outside a non-periodic simulation box. + +*/ diff --git a/src/respa.h b/src/respa.h index 409184c739..126a56cfc0 100644 --- a/src/respa.h +++ b/src/respa.h @@ -68,3 +68,62 @@ class Respa : public Integrate { #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: Respa levels must be >= 1 + +Self-explanatory. + +E: Cannot set both respa pair and inner/middle/outer + +In the rRESPA integrator, you must compute pairwise potentials either +all together (pair), or in pieces (inner/middle/outer). You can't do +both. + +E: Must set both respa inner and outer + +Cannot use just the inner or outer option with respa without using the +other. + +E: Cannot set respa middle without inner/outer + +In the rRESPA integrator, you must define both a inner and outer +setting in order to use a middle setting. + +E: Invalid order of forces within respa levels + +For respa, ordering of force computations within respa levels must +obey certain rules. E.g. bonds cannot be compute less frequently than +angles, pairwise forces cannot be computed less frequently than +kspace, etc. + +W: One or more respa levels compute no forces + +This is computationally inefficient. + +E: Respa inner cutoffs are invalid + +The first cutoff must be <= the second cutoff. + +E: Respa middle cutoffs are invalid + +The first cutoff must be <= the second cutoff. + +W: No fixes defined, atoms won't move + +If you are not using a fix like nve, nvt, npt then atom velocities and +coordinates will not be updated during timestepping. + +E: Pair style does not support rRESPA inner/middle/outer + +You are attempting to use rRESPA options with a pair style that +does not support them. + +*/ diff --git a/src/run.h b/src/run.h index e42f3b1277..48224f3ecc 100644 --- a/src/run.h +++ b/src/run.h @@ -34,3 +34,43 @@ class Run : protected Pointers { #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: Run command before simulation box is defined + +The run command cannot be used before a read_data, read_restart, or +create_box command. + +E: Invalid run command N value + +The number of timesteps must fit in a 32-bit integer. If you want to +run for more steps than this, perform multiple shorter runs. + +E: Invalid run command upto value + +Self-explanatory. + +E: Invalid run command start/stop value + +Self-explanatory. + +E: Run command start value is after start of run + +Self-explanatory. + +E: Run command stop value is before end of run + +Self-explanatory. + +E: Too many timesteps + +UNDOCUMENTED + +*/ diff --git a/src/set.h b/src/set.h index 00e0c77de1..73b9e58834 100644 --- a/src/set.h +++ b/src/set.h @@ -46,3 +46,111 @@ class Set : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Set command before simulation box is defined + +The set command cannot be used before a read_data, read_restart, +or create_box command. + +E: Set command with no atoms existing + +No atoms are yet defined so the set command cannot be used. + +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: Invalid value in set command + +The value specified for the setting is invalid, likely because it is +too small or too large. + +E: Invalid random number seed in set command + +Random number seed must be > 0. + +E: Cannot set this attribute for this atom style + +The attribute being set does not exist for the defined atom style. + +E: Invalid mass in set command + +UNDOCUMENTED + +E: Invalid shape in set command + +UNDOCUMENTED + +E: Invalid length in set command + +UNDOCUMENTED + +E: Invalid dipole length in set command + +UNDOCUMENTED + +E: Invalid diameter in set command + +UNDOCUMENTED + +E: Cannot set non-zero image flag for non-periodic dimension + +Self-explanatory. + +E: Cannot set meso_rho for this atom style + +UNDOCUMENTED + +E: Cannot use set atom with no atom IDs defined + +Atom IDs are not defined, so they cannot be used to identify an atom. + +E: Cannot use set mol with no molecule IDs defined + +UNDOCUMENTED + +E: Could not find set group ID + +Group ID specified in set command does not exist. + +E: Set region ID does not exist + +Region ID specified in set command does not exist. + +E: Cannot set quaternion for atom that has none + +UNDOCUMENTED + +E: Cannot set theta for atom that is not a line + +UNDOCUMENTED + +E: Bond atom missing in set command + +The set command cannot find one or more atoms in a particular bond on +a particular processor. The pairwise cutoff is too short or the atoms +are too far apart to make a valid bond. + +E: Angle atom missing in set command + +The set command cannot find one or more atoms in a particular angle on +a particular processor. The pairwise cutoff is too short or the atoms +are too far apart to make a valid angle. + +E: Dihedral atom missing in set command + +The set command cannot find one or more atoms in a particular dihedral +on a particular processor. The pairwise cutoff is too short or the +atoms are too far apart to make a valid dihedral. + +E: Improper atom missing in set command + +The set command cannot find one or more atoms in a particular improper +on a particular processor. The pairwise cutoff is too short or the +atoms are too far apart to make a valid improper. + +*/ diff --git a/src/special.h b/src/special.h index 1164264738..b269f01fe6 100644 --- a/src/special.h +++ b/src/special.h @@ -37,3 +37,19 @@ class Special : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: 1-3 bond count is inconsistent + +An inconsistency was detected when computing the number of 1-3 +neighbors for each atom. This likely means something is wrong with +the bond topologies you have defined. + +E: 1-4 bond count is inconsistent + +An inconsistency was detected when computing the number of 1-4 +neighbors for each atom. This likely means something is wrong with +the bond topologies you have defined. + +*/ diff --git a/src/thermo.h b/src/thermo.h index d68fff887f..dd935daa6f 100644 --- a/src/thermo.h +++ b/src/thermo.h @@ -185,3 +185,191 @@ class Thermo : protected Pointers { } #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: Could not find thermo compute ID + +Compute ID specified in thermo_style command does not exist. + +E: Could not find thermo fix ID + +Fix ID specified in thermo_style command does not exist. + +E: Thermo and fix not computed at compatible times + +Fixes generate values on specific timesteps. The thermo output +does not match these timesteps. + +E: Could not find thermo custom variable name + +Self-explanatory. + +E: Too many total atoms + +See the setting for bigint in the src/lmptype.h file. + +E: Lost atoms: original %ld current %ld + +UNDOCUMENTED + +E: Thermo style does not use temp + +Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. + +E: Could not find thermo_modify temperature ID + +The compute ID needed by thermo style custom to compute temperature does +not exist. + +E: Thermo_modify temperature ID does not compute temperature + +The specified compute ID does not compute temperature. + +W: Temperature for thermo pressure is not for group all + +User-assigned temperature to thermo via the thermo_modify command does +not compute temperature for all atoms. Since thermo computes a global +pressure, the kinetic energy contribution from the temperature is +assumed to also be for all atoms. Thus the pressure printed by thermo +could be inaccurate. + +E: Pressure ID for thermo does not exist + +The compute ID needed to compute pressure for thermodynamics does not +exist. + +E: Thermo style does not use press + +Cannot use thermo_modify to set this parameter since the thermo_style +is not computing this quantity. + +E: Could not find thermo_modify pressure ID + +The compute ID needed by thermo style custom to compute pressure does +not exist. + +E: Thermo_modify pressure ID does not compute pressure + +The specified compute ID does not compute pressure. + +E: Thermo_modify int format does not contain d character + +Self-explanatory. + +E: Thermo keyword requires lattice be defined + +The xlat, ylat, zlat keywords refer to lattice properties. + +E: Could not find thermo custom compute ID + +The compute ID needed by thermo style custom to compute a requested +quantity does not exist. + +E: Thermo compute does not compute scalar + +Self-explanatory. + +E: Thermo compute does not compute vector + +Self-explanatory. + +E: Thermo compute vector is accessed out-of-range + +Self-explanatory. + +E: Thermo compute does not compute array + +Self-explanatory. + +E: Thermo compute array is accessed out-of-range + +Self-explanatory. + +E: Could not find thermo custom fix ID + +The fix ID needed by thermo style custom to compute a requested +quantity does not exist. + +E: Thermo fix does not compute scalar + +Self-explanatory. + +E: Thermo fix does not compute vector + +Self-explanatory. + +E: Thermo fix vector is accessed out-of-range + +Self-explanatory. + +E: Thermo fix does not compute array + +Self-explanatory. + +E: Thermo fix array is accessed out-of-range + +Self-explanatory. + +E: Thermo custom variable is not equal-style variable + +Only equal-style variables can be output with thermodynamics, not +atom-style variables. + +E: Thermo custom variable cannot be indexed + +Self-explanatory. + +E: Invalid keyword in thermo_style custom command + +One or more specified keywords are not recognized. + +E: This variable thermo keyword cannot be used between runs + +Keywords that refer to time (such as cpu, elapsed) do not +make sense in between runs. + +E: Thermo keyword in variable requires thermo to use/init temp + +You are using a thermo keyword in a variable that requires temperature +to be calculated, but your thermo output does not use it. Add it to +your thermo output. + +E: Compute used in variable thermo keyword between runs is not current + +Some thermo keywords rely on a compute to calculate their value(s). +Computes cannot be invoked by a variable in between runs. Thus they +must have been evaluated on the last timestep of the previous run in +order for their value(s) to be accessed. See the doc page for the +variable command for more info. + +E: Thermo keyword in variable requires thermo to use/init press + +You are using a thermo keyword in a variable that requires pressure to +be calculated, but your thermo output does not use it. Add it to your +thermo output. + +E: Thermo keyword in variable requires thermo to use/init pe + +You are using a thermo keyword in a variable that requires +potential energy to be calculated, but your thermo output +does not use it. Add it to your thermo output. + +E: Energy was not tallied on needed timestep + +You are using a thermo keyword that requires potentials to +have tallied energy, but they didn't on this timestep. See the +variable doc page for ideas on how to make this work. + +E: Thermo keyword in variable requires lattice be defined + +The xlat, ylat, zlat keywords refer to lattice properties. + +*/ diff --git a/src/universe.h b/src/universe.h index 1c24ab727c..fafca73834 100644 --- a/src/universe.h +++ b/src/universe.h @@ -49,3 +49,36 @@ class Universe : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Invalid -reorder N value + +UNDOCUMENTED + +E: Nprocs not a multiple of N for -reorder + +UNDOCUMENTED + +E: Cannot open -reorder file + +UNDOCUMENTED + +E: Unexpected end of -reorder file + +UNDOCUMENTED + +E: Invalid entry in reorder file + +UNDOCUMENTED + +E: Unexpected end of reorder file + +UNDOCUMENTED + +E: Invalid command-line argument + +One or more command-line arguments is invalid. Check the syntax of +the command you are using to launch LAMMPS. + +*/ diff --git a/src/update.h b/src/update.h index 692f21548c..12f947269e 100644 --- a/src/update.h +++ b/src/update.h @@ -61,3 +61,55 @@ class Update : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: USER-CUDA mode requires CUDA variant of run style + +UNDOCUMENTED + +E: USER-CUDA mode requires CUDA variant of min style + +UNDOCUMENTED + +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: Illegal integrate style + +UNDOCUMENTED + +E: Cannot reset timestep with dump file already written to + +Changing the timestep will confuse when a dump file is written. Use +the undump command, then restart the dump file. + +E: Cannot reset timestep with restart file already written + +Changing the timestep will confuse when a restart file is written. +Use the "restart 0" command to turn off restarts, then start them +again. + +E: Cannot reset timestep with a time-dependent fix defined + +You cannot reset the timestep when a fix that keeps track of elapsed +time is in place. + +E: Cannot reset timestep with a dynamic region defined + +Dynamic regions (see the region command) have a time dependence. +Thus you cannot change the timestep when one or more of these +are defined. + +E: Timestep must be >= 0 + +Specified timestep size is invalid. + +E: Too big a timestep + +UNDOCUMENTED + +*/ diff --git a/src/variable.h b/src/variable.h index aa8ef616fe..dac3939668 100644 --- a/src/variable.h +++ b/src/variable.h @@ -89,3 +89,256 @@ class Variable : protected Pointers { } #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: World variable count doesn't match # of partitions + +A world-style variable must specify a number of values equal to the +number of processor partitions. + +E: Universe/uloop variable count < # of partitions + +A universe or uloop style variable must specify a number of values >= to the +number of processor partitions. + +E: All universe/uloop variables must have same # of values + +Self-explanatory. + +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: Variable name must be alphanumeric or underscore characters + +Self-explanatory. + +E: Invalid variable in next command + +Self-explanatory. + +E: All variables in next command must be same style + +Self-explanatory. + +E: Invalid variable style with next command + +Variable styles {equal} and {world} cannot be used in a next +command. + +E: Invalid syntax in variable formula + +Self-explanatory. + +E: Variable evaluation before simulation box is defined + +Cannot evaluate a compute or fix or atom-based value in a variable +before the simulation has been setup. + +E: Invalid compute ID in variable formula + +The compute is not recognized. + +E: Compute used in variable between runs is not current + +Computes cannot be invoked by a variable in between runs. Thus they +must have been evaluated on the last timestep of the previous run in +order for their value(s) to be accessed. See the doc page for the +variable command for more info. + +E: Variable formula compute vector is accessed out-of-range + +Self-explanatory. + +E: Variable formula compute array is accessed out-of-range + +Self-explanatory. + +E: Per-atom compute in equal-style variable formula + +Equal-style variables cannot use per-atom quantities. + +E: Mismatched compute in variable formula + +A compute is referenced incorrectly or a compute that produces per-atom +values is used in an equal-style variable formula. + +E: Invalid fix ID in variable formula + +The fix is not recognized. + +E: Fix in variable not computed at compatible time + +Fixes generate their values on specific timesteps. The variable is +requesting the values on a non-allowed timestep. + +E: Variable formula fix vector is accessed out-of-range + +Self-explanatory. + +E: Variable formula fix array is accessed out-of-range + +Self-explanatory. + +E: Per-atom fix in equal-style variable formula + +Equal-style variables cannot use per-atom quantities. + +E: Mismatched fix in variable formula + +A fix is referenced incorrectly or a fix that produces per-atom +values is used in an equal-style variable formula. + +E: Invalid variable name in variable formula + +Variable name is not recognized. + +E: Invalid variable evaluation in variable formula + +A variable used in a formula could not be evaluated. + +E: Atom-style variable in equal-style variable formula + +Atom-style variables generate one value per atom which is not allowed +in an equal-style variable. + +E: Mismatched variable in variable formula + +A variable is referenced incorrectly or an atom-style variable that +produces per-atom values is used in an equal-style variable +formula. + +E: Invalid math/group/special function in variable formula + +Self-explanatory. + +E: Invalid thermo keyword in variable formula + +The keyword is not recognized. + +E: Divide by 0 in variable formula + +Self-explanatory. + +E: Power by 0 in variable formula + +Self-explanatory. + +E: Sqrt of negative value in variable formula + +Self-explanatory. + +E: Log of zero/negative value in variable formula + +Self-explanatory. + +E: Arcsin of invalid value in variable formula + +Argument of arcsin() must be between -1 and 1. + +E: Arccos of invalid value in variable formula + +Argument of arccos() must be between -1 and 1. + +E: Invalid math function in variable formula + +Self-explanatory. + +E: Non digit character between brackets in variable + +Self-explantory. + +E: Mismatched brackets in variable + +Self-explanatory. + +E: Empty brackets in variable + +There is no variable syntax that uses empty brackets. Check +the variable doc page. + +E: Index between variable brackets must be positive + +Self-explanatory. + +E: Cannot use ramp in variable formula between runs + +This is because the ramp() function is time dependent. + +E: Cannot use vdisplace in variable formula between runs + +This is a function of elapsed time. + +E: Cannot use swiggle in variable formula between runs + +This is a function of elapsed time. + +E: Cannot use cwiggle in variable formula between runs + +This is a function of elapsed time. + +E: Group ID in variable formula does not exist + +Self-explanatory. + +E: Invalid group function in variable formula + +Group function is not recognized. + +E: Region ID in variable formula does not exist + +Self-explanatory. + +E: Invalid special function in variable formula + +Self-explanatory. + +E: Gmask function in equal-style variable formula + +Gmask is per-atom operation. + +E: Rmask function in equal-style variable formula + +Rmask is per-atom operation. + +E: Grmask function in equal-style variable formula + +Grmask is per-atom operation. + +E: Indexed per-atom vector in variable formula without atom map + +Accessing a value from an atom vector requires the ability to lookup +an atom index, which is provided by an atom map. An atom map does not +exist (by default) for non-molecular problems. Using the atom_modify +map command will force an atom map to be created. + +E: Invalid atom vector in variable formula + +The atom vector is not recognized. + +E: Atom vector in equal-style variable formula + +Atom vectors generate one value per atom which is not allowed +in an equal-style variable. + +E: Expected floating point parameter in variable definition + +The quantity being read is a non-numeric value. + +E: Expected integer parameter in variable definition + +The quantity being read is a floating point or non-numeric value. + +E: Invalid Boolean syntax in if command + +Self-explanatory. + +*/ diff --git a/src/velocity.h b/src/velocity.h index 3401663c2d..251c366ced 100644 --- a/src/velocity.h +++ b/src/velocity.h @@ -53,3 +53,88 @@ class Velocity : protected Pointers { #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: Velocity command before simulation box is defined + +The velocity command cannot be used before a read_data, read_restart, +or create_box command. + +E: Velocity command with no atoms existing + +A velocity command has been used, but no atoms yet exist. + +E: Could not find velocity group ID + +A group ID used in the velocity command does not exist. + +W: Mismatch between velocity and compute groups + +The temperature computation used by the velocity command will not be +on the same group of atoms that velocities are being set for. + +E: Too big a problem to use velocity create loop all + +The system size must fit in a 32-bit integer to use this option. + +E: Cannot use velocity create loop all unless atoms have IDs + +Atoms in the simulation to do not have IDs, so this style +of velocity creation cannot be performed. + +E: Atom IDs must be consecutive for velocity create loop all + +Self-explanatory. + +E: Use of velocity with undefined lattice + +If scale = lattice (the default) for the velocity set or velocity ramp +command, then a lattice must first be defined via the lattice command. + +E: Variable name for velocity set does not exist + +Self-explanatory. + +E: Variable for velocity set is invalid style + +Only atom-style variables can be used. + +E: Cannot set non-zero z velocity for 2d simulation + +Self-explanatory. + +E: Cannot set variable z velocity for 2d simulation + +Self-explanatory. + +E: Velocity ramp in z for a 2d problem + +Self-explanatory. + +E: Attempting to rescale a 0.0 temperature + +Cannot rescale a temperature that is already 0.0. + +E: Cannot zero momentum of 0 atoms + +The collection of atoms for which momentum is being computed has no +atoms. + +E: Could not find velocity temperature ID + +The compute ID needed by the velocity command to compute temperature +does not exist. + +E: Velocity temperature ID does not compute temperature + +The compute ID given to the velocity command must compute +temperature. + +*/ diff --git a/src/verlet.h b/src/verlet.h index 3004b8650f..9dbcf32723 100644 --- a/src/verlet.h +++ b/src/verlet.h @@ -46,3 +46,12 @@ class Verlet : public Integrate { #endif #endif + +/* ERROR/WARNING messages: + +W: No fixes defined, atoms won't move + +If you are not using a fix like nve, nvt, npt then atom velocities and +coordinates will not be updated during timestepping. + +*/ diff --git a/src/write_restart.h b/src/write_restart.h index 33bb164bfb..d473141895 100644 --- a/src/write_restart.h +++ b/src/write_restart.h @@ -50,3 +50,27 @@ class WriteRestart : protected Pointers { #endif #endif + +/* ERROR/WARNING messages: + +E: Write_restart command before simulation box is defined + +The write_restart 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: Atom count is inconsistent, cannot write restart file + +Sum of atoms across processors does not equal initial total count. +This is probably because you have lost some atoms. + +E: Cannot open restart file %s + +Self-explanatory. + +*/