From 9e20448834a511f8cf64e3c093ada8017c9c9362 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 8 Feb 2016 16:18:20 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14582 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/ASPHERE/compute_temp_asphere.h | 4 + src/ASPHERE/pair_line_lj.h | 4 + src/BODY/body_nparticle.h | 10 +- src/COMPRESS/dump_atom_gz.h | 4 + src/COMPRESS/dump_cfg_gz.h | 4 + src/COMPRESS/dump_custom_gz.h | 4 + src/COMPRESS/dump_xyz_gz.h | 4 + src/CORESHELL/compute_temp_cs.h | 4 + src/GPU/pair_eam_alloy_gpu.h | 8 + src/GPU/pair_eam_fs_gpu.h | 8 + src/GPU/pair_lj_cubic_gpu.h | 6 +- src/GPU/pair_tersoff_gpu.h | 5 +- src/GPU/pair_zbl_gpu.h | 6 +- src/GRANULAR/pair_gran_hooke_history.h | 12 +- src/KOKKOS/atom_kokkos.h | 4 + src/KOKKOS/compute_temp_kokkos.h | 6 +- src/KOKKOS/domain_kokkos.h | 4 + src/KOKKOS/fix_deform_kokkos.h | 28 +- src/KOKKOS/fix_nh_kokkos.h | 8 + src/KOKKOS/fix_nph_kokkos.h | 8 + src/KOKKOS/fix_npt_kokkos.h | 8 + src/KOKKOS/fix_nvt_kokkos.h | 8 + src/KOKKOS/kokkos.h | 8 + src/KOKKOS/neighbor_kokkos.h | 8 +- src/KOKKOS/pair_buck_coul_cut_kokkos.h | 12 + src/KOKKOS/pair_buck_coul_long_kokkos.h | 12 + src/KOKKOS/pair_coul_debye_kokkos.h | 12 + src/KOKKOS/pair_coul_long_kokkos.h | 12 + src/KOKKOS/pair_eam_alloy_kokkos.h | 16 ++ src/KOKKOS/pair_eam_fs_kokkos.h | 16 ++ ...ir_lj_charmm_coul_charmm_implicit_kokkos.h | 12 + .../pair_lj_charmm_coul_charmm_kokkos.h | 12 + src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h | 8 + src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h | 12 + src/KOKKOS/pair_lj_class2_coul_long_kokkos.h | 12 + src/KOKKOS/pair_lj_class2_kokkos.h | 12 + src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h | 12 + src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h | 8 + src/KOKKOS/pair_lj_expand_kokkos.h | 12 + .../pair_lj_gromacs_coul_gromacs_kokkos.h | 12 + src/KOKKOS/pair_lj_gromacs_kokkos.h | 12 + src/KOKKOS/pair_sw_kokkos.h | 4 + src/KOKKOS/pair_tersoff_kokkos.h | 4 + src/KOKKOS/pair_tersoff_mod_kokkos.h | 4 + src/KOKKOS/pair_tersoff_zbl_kokkos.h | 8 + src/KSPACE/ewald_disp.h | 4 +- src/MANYBODY/pair_bop.h | 4 + src/MANYBODY/pair_polymorphic.h | 40 +++ src/MANYBODY/pair_vashishta.h | 6 +- src/MC/fix_atom_swap.h | 4 + src/MC/fix_gcmc.h | 26 +- src/MISC/fix_deposit.h | 4 + src/REAX/pair_reax.h | 8 +- src/RIGID/fix_rigid_small.h | 14 +- src/atom.h | 48 +++- src/atom_vec_body.h | 4 + src/comm.h | 12 + src/compute_chunk_atom.h | 24 +- src/compute_hexorder_atom.h | 4 + src/compute_msd_chunk.h | 4 + src/compute_orientorder_atom.h | 4 + src/compute_temp.h | 4 + src/compute_temp_chunk.h | 4 + src/compute_temp_com.h | 4 + src/compute_temp_deform.h | 4 + src/compute_temp_partial.h | 4 + src/compute_temp_profile.h | 4 + src/compute_temp_ramp.h | 4 + src/compute_temp_region.h | 4 + src/compute_temp_sphere.h | 4 + src/delete_atoms.h | 6 +- src/displace_atoms.h | 8 + src/dump_image.h | 12 + src/fix_ave_chunk.h | 12 + src/fix_ave_correlate.h | 8 + src/fix_ave_histo.h | 8 + src/fix_ave_histo_weight.h | 266 +++++++++--------- src/fix_ave_time.h | 12 + src/fix_move.h | 16 +- src/fix_nh.h | 8 + src/fix_nve_limit.h | 6 +- src/fix_nve_sphere.h | 8 +- src/fix_property_atom.h | 8 + src/fix_store.h | 4 + src/fix_temp_csvr.h | 1 - src/fix_wall_region.h | 6 +- src/group.h | 4 + src/info.h | 36 ++- src/input.h | 8 + src/molecule.h | 116 +++++++- src/neigh_shardlow.h | 22 ++ src/pair.h | 8 + src/pair_hybrid.h | 20 +- src/read_data.h | 100 +++++-- src/read_restart.h | 16 ++ src/region.h | 4 + src/respa.h | 12 +- src/set.h | 32 ++- src/timer.h | 8 + src/update.h | 8 +- src/variable.h | 16 ++ 101 files changed, 1192 insertions(+), 250 deletions(-) create mode 100644 src/neigh_shardlow.h diff --git a/src/ASPHERE/compute_temp_asphere.h b/src/ASPHERE/compute_temp_asphere.h index 2295d81d13..0151ff9961 100755 --- a/src/ASPHERE/compute_temp_asphere.h +++ b/src/ASPHERE/compute_temp_asphere.h @@ -84,4 +84,8 @@ E: Bias compute group does not match compute group The specified compute must operate on the same group as the parent compute. +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + */ diff --git a/src/ASPHERE/pair_line_lj.h b/src/ASPHERE/pair_line_lj.h index 0eb5bb0e09..4867422baf 100644 --- a/src/ASPHERE/pair_line_lj.h +++ b/src/ASPHERE/pair_line_lj.h @@ -79,4 +79,8 @@ E: Pair line/lj requires atom style line Self-explanatory. +E: All pair coeffs are not set + +UNDOCUMENTED + */ diff --git a/src/BODY/body_nparticle.h b/src/BODY/body_nparticle.h index 8d6fb27bf6..c81aa288d9 100644 --- a/src/BODY/body_nparticle.h +++ b/src/BODY/body_nparticle.h @@ -59,11 +59,6 @@ E: Invalid body nparticle command Arguments in atom-style command are not correct. -E: Invalid format in Bodies section of data file - -The specified number of integer or floating point values does not -appear. - E: Incorrect # of integer values in Bodies section of data file See doc page for body style. @@ -80,4 +75,9 @@ E: Insufficient Jacobi rotations for body nparticle Eigensolve for rigid body was not sufficiently accurate. +U: Invalid format in Bodies section of data file + +The specified number of integer or floating point values does not +appear. + */ diff --git a/src/COMPRESS/dump_atom_gz.h b/src/COMPRESS/dump_atom_gz.h index 304d37c790..57897b0c8c 100644 --- a/src/COMPRESS/dump_atom_gz.h +++ b/src/COMPRESS/dump_atom_gz.h @@ -50,4 +50,8 @@ E: Dump atom/gz only writes compressed files The dump atom/gz output file name must have a .gz suffix. +E: Cannot open dump file + +UNDOCUMENTED + */ diff --git a/src/COMPRESS/dump_cfg_gz.h b/src/COMPRESS/dump_cfg_gz.h index 58d8f09df4..7da426e6c8 100644 --- a/src/COMPRESS/dump_cfg_gz.h +++ b/src/COMPRESS/dump_cfg_gz.h @@ -50,4 +50,8 @@ E: Dump cfg/gz only writes compressed files The dump cfg/gz output file name must have a .gz suffix. +E: Cannot open dump file + +UNDOCUMENTED + */ diff --git a/src/COMPRESS/dump_custom_gz.h b/src/COMPRESS/dump_custom_gz.h index 83cb6811ad..fab5826d46 100644 --- a/src/COMPRESS/dump_custom_gz.h +++ b/src/COMPRESS/dump_custom_gz.h @@ -50,4 +50,8 @@ E: Dump custom/gz only writes compressed files The dump custom/gz output file name must have a .gz suffix. +E: Cannot open dump file + +UNDOCUMENTED + */ diff --git a/src/COMPRESS/dump_xyz_gz.h b/src/COMPRESS/dump_xyz_gz.h index cf2a4323c4..b8aff215cf 100644 --- a/src/COMPRESS/dump_xyz_gz.h +++ b/src/COMPRESS/dump_xyz_gz.h @@ -50,4 +50,8 @@ E: Dump xyz/gz only writes compressed files The dump xyz/gz output file name must have a .gz suffix. +E: Cannot open dump file + +UNDOCUMENTED + */ diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h index eb93e0dc2f..d54b2d0ee7 100644 --- a/src/CORESHELL/compute_temp_cs.h +++ b/src/CORESHELL/compute_temp_cs.h @@ -101,4 +101,8 @@ E: Core/shell partners were not all found Could not find or more atoms in the bond pairs. +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + */ diff --git a/src/GPU/pair_eam_alloy_gpu.h b/src/GPU/pair_eam_alloy_gpu.h index e19fd0c262..1c893363dd 100644 --- a/src/GPU/pair_eam_alloy_gpu.h +++ b/src/GPU/pair_eam_alloy_gpu.h @@ -56,6 +56,14 @@ public: /* ERROR/WARNING messages: +E: Insufficient memory on accelerator + +UNDOCUMENTED + +E: Cannot use newton pair with eam/alloy/gpu pair style + +UNDOCUMENTED + E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. diff --git a/src/GPU/pair_eam_fs_gpu.h b/src/GPU/pair_eam_fs_gpu.h index 9ef436c3fe..0d038ea91c 100644 --- a/src/GPU/pair_eam_fs_gpu.h +++ b/src/GPU/pair_eam_fs_gpu.h @@ -56,6 +56,14 @@ public: /* ERROR/WARNING messages: +E: Insufficient memory on accelerator + +UNDOCUMENTED + +E: Cannot use newton pair with eam/fs/gpu pair style + +UNDOCUMENTED + E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. diff --git a/src/GPU/pair_lj_cubic_gpu.h b/src/GPU/pair_lj_cubic_gpu.h index 222cdb6501..99f85f0958 100644 --- a/src/GPU/pair_lj_cubic_gpu.h +++ b/src/GPU/pair_lj_cubic_gpu.h @@ -51,7 +51,11 @@ E: Insufficient memory on accelerator There is insufficient memory on one of the devices specified for the gpu package -E: Cannot use newton pair with lj/cut/gpu pair style +E: Cannot use newton pair with lj/cubic/gpu pair style + +UNDOCUMENTED + +U: Cannot use newton pair with lj/cut/gpu pair style Self-explanatory. diff --git a/src/GPU/pair_tersoff_gpu.h b/src/GPU/pair_tersoff_gpu.h index 5b7ba93f29..b7d384e043 100644 --- a/src/GPU/pair_tersoff_gpu.h +++ b/src/GPU/pair_tersoff_gpu.h @@ -54,6 +54,10 @@ E: Insufficient memory on accelerator There is insufficient memory on one of the devices specified for the gpu package +E: Pair style tersoff/gpu requires atom IDs + +UNDOCUMENTED + E: Pair style tersoff/gpu requires newton pair off See the newton command. This is a restriction to use this pair style. @@ -64,4 +68,3 @@ All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. */ - diff --git a/src/GPU/pair_zbl_gpu.h b/src/GPU/pair_zbl_gpu.h index f7a28870bc..3255e6e043 100644 --- a/src/GPU/pair_zbl_gpu.h +++ b/src/GPU/pair_zbl_gpu.h @@ -51,7 +51,11 @@ E: Insufficient memory on accelerator There is insufficient memory on one of the devices specified for the gpu package -E: Cannot use newton pair with gauss/gpu pair style +E: Cannot use newton pair with zbl/gpu pair style + +UNDOCUMENTED + +U: Cannot use newton pair with gauss/gpu pair style Self-explanatory. diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h index 9bce0f1e15..493dc39e07 100644 --- a/src/GRANULAR/pair_gran_hooke_history.h +++ b/src/GRANULAR/pair_gran_hooke_history.h @@ -83,9 +83,9 @@ E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. -E: Pair granular requires atom style sphere +E: Pair granular requires atom atrributes radius, rmass -Self-explanatory. +UNDOCUMENTED E: Pair granular requires ghost atoms store velocity @@ -96,4 +96,12 @@ E: Pair granular with shear history requires newton pair off This is a current restriction of the implementation of pair granular styles with history. +E: Could not find pair fix ID + +UNDOCUMENTED + +U: Pair granular requires atom style sphere + +Self-explanatory. + */ diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index e71c4377fb..53f0b91f5f 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -110,4 +110,8 @@ class SortFunctor { /* ERROR/WARNING messages: +E: KOKKOS package requires a kokkos enabled atom_style + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/compute_temp_kokkos.h b/src/KOKKOS/compute_temp_kokkos.h index 9cdb87c8b9..e33eb2bca2 100755 --- a/src/KOKKOS/compute_temp_kokkos.h +++ b/src/KOKKOS/compute_temp_kokkos.h @@ -98,7 +98,11 @@ class ComputeTempKokkos : public ComputeTemp { /* ERROR/WARNING messages: -E: Illegal ... command +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + +U: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h index bc3fc20c94..96dd75fdec 100644 --- a/src/KOKKOS/domain_kokkos.h +++ b/src/KOKKOS/domain_kokkos.h @@ -63,4 +63,8 @@ class DomainKokkos : public Domain { /* ERROR/WARNING messages: +E: Illegal simulation box + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index cd6507a92a..f0330046b5 100755 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -44,58 +44,62 @@ class FixDeformKokkos : public FixDeform { /* ERROR/WARNING messages: -E: Illegal ... command +E: Cannot (yet) use rigid bodies with fix deform and Kokkos + +UNDOCUMENTED + +U: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Fix deform tilt factors require triclinic box +U: 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 shrink-wrapped boundary +U: Cannot use fix deform on a shrink-wrapped boundary The x, y, z options cannot be applied to shrink-wrapped dimensions. -E: Cannot use fix deform tilt on a shrink-wrapped 2nd dim +U: Cannot use fix deform tilt on a shrink-wrapped 2nd dim This is because the shrink-wrapping will change the value of the strain implied by the tilt factor. -E: Fix deform volume setting is invalid +U: Fix deform volume setting is invalid Cannot use volume style unless other dimensions are being controlled. -E: More than one fix deform +U: More than one fix deform Only one fix deform can be defined at a time. -E: Variable name for fix deform does not exist +U: Variable name for fix deform does not exist Self-explantory. -E: Variable for fix deform is invalid style +U: Variable for fix deform is invalid style The variable must be an equal-style variable. -E: Final box dimension due to fix deform is < 0.0 +U: Final box dimension due to fix deform is < 0.0 Self-explanatory. -E: Cannot use fix deform trate on a box with zero tilt +U: Cannot use fix deform trate on a box with zero tilt The trate style alters the current strain. -E: Fix deform cannot use yz variable with xy +U: Fix deform cannot use yz variable with xy The yz setting cannot be a variable if xy deformation is also specified. This is because LAMMPS cannot determine if the yz setting will induce a box flip which would be invalid if xy is also changing. -E: Fix deform is changing yz too much with xy +U: Fix deform is changing yz too much with 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 diff --git a/src/KOKKOS/fix_nh_kokkos.h b/src/KOKKOS/fix_nh_kokkos.h index 61f3918e72..5777824abb 100755 --- a/src/KOKKOS/fix_nh_kokkos.h +++ b/src/KOKKOS/fix_nh_kokkos.h @@ -83,4 +83,12 @@ class FixNHKokkos : public FixNH { /* ERROR/WARNING messages: +E: Cannot (yet) use rigid bodies with fix nh and Kokkos + +UNDOCUMENTED + +E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/fix_nph_kokkos.h b/src/KOKKOS/fix_nph_kokkos.h index 86f3dd0ee3..04519ddbab 100755 --- a/src/KOKKOS/fix_nph_kokkos.h +++ b/src/KOKKOS/fix_nph_kokkos.h @@ -40,4 +40,12 @@ class FixNPHKokkos : public FixNHKokkos { /* ERROR/WARNING messages: +E: Temperature control can not be used with fix nph + +UNDOCUMENTED + +E: Pressure control must be used with fix nph + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/fix_npt_kokkos.h b/src/KOKKOS/fix_npt_kokkos.h index eddd34669b..e902e955e7 100755 --- a/src/KOKKOS/fix_npt_kokkos.h +++ b/src/KOKKOS/fix_npt_kokkos.h @@ -40,4 +40,12 @@ class FixNPTKokkos : public FixNHKokkos { /* ERROR/WARNING messages: +E: Temperature control must be used with fix npt + +UNDOCUMENTED + +E: Pressure control must be used with fix npt + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/fix_nvt_kokkos.h b/src/KOKKOS/fix_nvt_kokkos.h index 5f6eb5c24d..decf314db6 100755 --- a/src/KOKKOS/fix_nvt_kokkos.h +++ b/src/KOKKOS/fix_nvt_kokkos.h @@ -41,4 +41,12 @@ class FixNVTKokkos : public FixNHKokkos { /* ERROR/WARNING messages: +E: Temperature control must be used with fix nvt + +UNDOCUMENTED + +E: Pressure control can not be used with fix nvt + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index 5ccf721e64..3f86a7bac6 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -47,6 +47,14 @@ E: Invalid Kokkos command-line args Self-explanatory. See Section 2.7 of the manual for details. +E: GPUs are requested but Kokkos has not been compiled for CUDA + +UNDOCUMENTED + +E: Kokkos has been compiled for CUDA but no GPUs are requested + +UNDOCUMENTED + E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h index 17e9176bfb..955a7b1426 100644 --- a/src/KOKKOS/neighbor_kokkos.h +++ b/src/KOKKOS/neighbor_kokkos.h @@ -433,14 +433,14 @@ class NeighborKokkos : public Neighbor { /* ERROR/WARNING messages: +E: Cannot (yet) request ghost atoms with Kokkos half neighbor list + +This feature is not yet supported. + E: Too many local+ghost atoms for neighbor list The number of nlocal + nghost atoms on a processor is limited by the size of a 32-bit integer with 2 bits removed for masking 1-2, 1-3, 1-4 neighbors. -E: Cannot (yet) request ghost atoms with Kokkos half neighbor list - -This feature is not yet supported. - */ diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h index 41f34b3354..4cca6cb85a 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h @@ -131,4 +131,16 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with buck/coul/cut/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h index 55f746ec6d..df2c57c4b0 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h @@ -147,4 +147,16 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with buck/coul/long/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h index 8e6095401a..d0a9997666 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_coul_debye_kokkos.h @@ -132,4 +132,16 @@ class PairCoulDebyeKokkos : public PairCoulDebye { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with coul/debye/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h index c546a10a28..5a5ee63a0a 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.h +++ b/src/KOKKOS/pair_coul_long_kokkos.h @@ -151,4 +151,16 @@ class PairCoulLongKokkos : public PairCoulLong { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with buck/coul/long/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h index 1187dc0a2d..65ad14303f 100755 --- a/src/KOKKOS/pair_eam_alloy_kokkos.h +++ b/src/KOKKOS/pair_eam_alloy_kokkos.h @@ -180,4 +180,20 @@ E: Cannot use chosen neighbor list style with pair eam/kk/alloy That style is not supported by Kokkos. +E: Incorrect args for pair coefficients + +UNDOCUMENTED + +E: No matching element in EAM potential file + +UNDOCUMENTED + +E: Cannot open EAM potential file %s + +UNDOCUMENTED + +E: Incorrect element names in EAM potential file + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h index 4ac0093988..0ee514a6d8 100755 --- a/src/KOKKOS/pair_eam_fs_kokkos.h +++ b/src/KOKKOS/pair_eam_fs_kokkos.h @@ -180,4 +180,20 @@ E: Cannot use chosen neighbor list style with pair eam/kk/fs That style is not supported by Kokkos. +E: Incorrect args for pair coefficients + +UNDOCUMENTED + +E: No matching element in EAM potential file + +UNDOCUMENTED + +E: Cannot open EAM potential file %s + +UNDOCUMENTED + +E: Incorrect element names in EAM potential file + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h index 0174d55768..458306875c 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h @@ -148,4 +148,16 @@ class PairLJCharmmCoulCharmmImplicitKokkos : public PairLJCharmmCoulCharmmImplic /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with lj/charmm/coul/charmm/implicit/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h index 34134fd520..a501961c37 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h @@ -148,4 +148,16 @@ class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with lj/charmm/coul/charmm/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h index 7ecf19ffb2..e74aee1284 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h @@ -147,4 +147,12 @@ class PairLJCharmmCoulLongKokkos : public PairLJCharmmCoulLong { /* ERROR/WARNING messages: +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with lj/charmm/coul/long/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h index 7126864a8a..5cfacd2ec2 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h @@ -127,4 +127,16 @@ class PairLJClass2CoulCutKokkos : public PairLJClass2CoulCut { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with lj/class2/coul/cut/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h index b376906e49..98e0563989 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h @@ -144,4 +144,16 @@ class PairLJClass2CoulLongKokkos : public PairLJClass2CoulLong { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with lj/class2/coul/long/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h index 8d604fca1a..457a663e7a 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_kokkos.h @@ -121,4 +121,16 @@ class PairLJClass2Kokkos : public PairLJClass2 { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with lj/class2/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h index 6195fee90e..ac32decb10 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h @@ -128,4 +128,16 @@ class PairLJCutCoulDebyeKokkos : public PairLJCutCoulDebye { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with lj/cut/coul/debye/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h index 4ce73f4a94..7c85a8c1a2 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h @@ -127,4 +127,12 @@ class PairLJCutCoulDSFKokkos : public PairLJCutCoulDSF { /* ERROR/WARNING messages: +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with lj/cut/coul/cut/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h index 1e7f57befd..f7101fa963 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.h +++ b/src/KOKKOS/pair_lj_expand_kokkos.h @@ -122,4 +122,16 @@ class PairLJExpandKokkos : public PairLJExpand { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with lj/expand/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h index 3a69ba1172..737e140367 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h @@ -148,4 +148,16 @@ class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with lj/gromacs/coul/gromacs/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h index fd00a35d4e..aeb2f814d0 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h @@ -150,4 +150,16 @@ class PairLJGromacsKokkos : public PairLJGromacs { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + +E: Cannot use Kokkos pair style with rRESPA inner/middle + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with lj/gromacs/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h index 5b2f1bb543..e8fd39f6e1 100755 --- a/src/KOKKOS/pair_sw_kokkos.h +++ b/src/KOKKOS/pair_sw_kokkos.h @@ -147,4 +147,8 @@ class PairSWKokkos : public PairSW { /* ERROR/WARNING messages: +E: Cannot use chosen neighbor list style with pair sw/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h index b295c5946e..768d6b7669 100755 --- a/src/KOKKOS/pair_tersoff_kokkos.h +++ b/src/KOKKOS/pair_tersoff_kokkos.h @@ -217,4 +217,8 @@ class PairTersoffKokkos : public PairTersoff { /* ERROR/WARNING messages: +E: Cannot use chosen neighbor list style with tersoff/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h index ac6658489c..f74120ee32 100755 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.h +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h @@ -217,4 +217,8 @@ class PairTersoffMODKokkos : public PairTersoffMOD { /* ERROR/WARNING messages: +E: Cannot use chosen neighbor list style with tersoff/kk + +UNDOCUMENTED + */ diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h index 63a11b603c..54098e1bb8 100755 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h @@ -228,4 +228,12 @@ class PairTersoffZBLKokkos : public PairTersoffZBL { /* ERROR/WARNING messages: +E: Pair tersoff/zbl/kk requires metal or real units + +UNDOCUMENTED + +E: Cannot use chosen neighbor list style with tersoff/zbl/kk + +UNDOCUMENTED + */ diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h index 84bf3b0e59..0d0385a621 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -143,8 +143,8 @@ solver/pair style. W: System is not charge neutral, net charge = %g -The total charge on all atoms on the system is not 0.0, which -is not valid for the long-range Coulombic solvers. +The total charge on all atoms on the system is not 0.0. +For some KSpace solvers this is only a warning. W: Ewald/disp Newton solver failed, using old method to estimate g_ewald diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index 28be43fc72..dca77b6031 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -282,4 +282,8 @@ E: Cannot open BOP potential file %s The specified BOP potential file cannot be opened. Check that the path and name are correct. +E: Incorrect table format check for element types + +UNDOCUMENTED + */ diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h index 1d4b886a40..4c70ca7630 100755 --- a/src/MANYBODY/pair_polymorphic.h +++ b/src/MANYBODY/pair_polymorphic.h @@ -317,3 +317,43 @@ class PairPolymorphic : public Pair { #endif #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +UNDOCUMENTED + +E: Incorrect args for pair coefficients + +UNDOCUMENTED + +E: Pair style polymorphic requires atom IDs + +UNDOCUMENTED + +E: Pair style polymorphic requires newton pair on + +UNDOCUMENTED + +E: All pair coeffs are not set + +UNDOCUMENTED + +E: Cannot open polymorphic potential file %s + +UNDOCUMENTED + +E: Incorrect number of elements in potential file + +UNDOCUMENTED + +E: Element not defined in potential file + +UNDOCUMENTED + +E: Test potential tables + +UNDOCUMENTED + +*/ diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h index 733469c6b3..cdd2da3471 100755 --- a/src/MANYBODY/pair_vashishta.h +++ b/src/MANYBODY/pair_vashishta.h @@ -110,12 +110,10 @@ invalid. E: Potential file has duplicate entry -The potential file for a Vashishta or Tersoff potential has more than -one entry for the same 3 ordered elements. +The potential file has more than one entry for the same element. E: Potential file is missing an entry -The potential file for a Vashishta or Tersoff potential does not have a -needed entry. +The potential file does not have a needed entry. */ diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h index 066b0a3c8a..1c411859a3 100644 --- a/src/MC/fix_atom_swap.h +++ b/src/MC/fix_atom_swap.h @@ -133,6 +133,10 @@ E: At least one atom of each swapped type must be present to define charges. Self-explanatory. +E: All atoms of a swapped type must have same charge. + +UNDOCUMENTED + E: Cannot do atom/swap on atoms in atom_modify first group This is a restriction due to the way atoms are organized in a list to diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 668ce5a1ed..7f6cd6c5c9 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -178,11 +178,19 @@ E: Atom type must be zero in fix gcmc mol command Self-explanatory. +E: Fix gcmc molecule has charges, but atom style does not + +UNDOCUMENTED + E: Fix gcmc molecule template ID must be same as atom_style template ID When using atom_style template, you cannot insert molecules that are not in that template. +E: Fix gcmc atom has charge, but atom style does not + +UNDOCUMENTED + E: Cannot use fix gcmc shake and not molecule Self-explanatory. @@ -257,10 +265,17 @@ E: Illegal fix gcmc gas mass <= 0 The computed mass of the designated gas molecule or atom type was less than or equal to zero. -E: Cannot do gcmc on atoms in atom_modify first group +E: Cannot do GCMC on atoms in atom_modify first group -This is a restriction due to the way atoms are organized in a list to -enable the atom_modify first command. +UNDOCUMENTED + +E: Could not find specified fix gcmc group ID + +UNDOCUMENTED + +E: Fix gcmc put atom outside box + +UNDOCUMENTED E: Fix gcmc ran out of available molecule IDs @@ -274,4 +289,9 @@ E: Too many total atoms See the setting for bigint in the src/lmptype.h file. +U: Cannot do gcmc on atoms in atom_modify first group + +This is a restriction due to the way atoms are organized in a list to +enable the atom_modify first command. + */ diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h index ea047bd518..8cf19d128d 100644 --- a/src/MISC/fix_deposit.h +++ b/src/MISC/fix_deposit.h @@ -153,6 +153,10 @@ E: Fix deposit and fix shake not using same molecule template ID Self-explanatory. +W: Fix deposit near setting < possible overlap separation %g + +UNDOCUMENTED + W: Particle deposition was unsuccessful The fix deposit command was not able to insert as many atoms as diff --git a/src/REAX/pair_reax.h b/src/REAX/pair_reax.h index 5f103e4eab..7ee00af62a 100644 --- a/src/REAX/pair_reax.h +++ b/src/REAX/pair_reax.h @@ -97,6 +97,10 @@ class PairREAX : public Pair { /* ERROR/WARNING messages: +W: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c + +Self-explanatory. + E: Reax_defs.h setting for NATDEF is too small Edit the setting in the ReaxFF library and re-compile the @@ -143,8 +147,4 @@ E: Invalid REAX atom type There is a mis-match between LAMMPS atom types and the elements listed in the ReaxFF force field file. -W: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c - -Self-explanatory. - */ diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index 96c8f4e4dc..22f8665ac7 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -256,10 +256,9 @@ NPT/NPH fix must be defined in input script after all rigid fixes, else the rigid fix contribution to the pressure virial is incorrect. -W: Cannot count rigid body degrees-of-freedom before bodies are fully initialized h +W: Cannot count rigid body degrees-of-freedom before bodies are fully initialized -This means the temperature associated with the rigid bodies may be -incorrect on this timestep. +UNDOCUMENTED W: Computing temperature of portions of rigid bodies @@ -272,6 +271,10 @@ E: Fix rigid/small atom has non-zero image flag in a non-periodic dimension Image flags for non-periodic dimensions should not be set. +E: One or more rigid bodies are a single particle + +UNDOCUMENTED + E: Inconsistent use of finite-size particles by molecule template molecules Not all of the molecules define a radius for their constituent @@ -317,4 +320,9 @@ cutoff command to insure ghost atoms are acquired from far enough away to encompass the max distance printed when the fix rigid/small command was invoked. +U: Cannot count rigid body degrees-of-freedom before bodies are fully initialized h + +This means the temperature associated with the rigid bodies may be +incorrect on this timestep. + */ diff --git a/src/atom.h b/src/atom.h index 39611adf9e..4ff4d9c1c5 100644 --- a/src/atom.h +++ b/src/atom.h @@ -360,23 +360,29 @@ E: Atom_modify sort and first options cannot be used together Self-explanatory. -E: Atom ID is negative +E: One or more Atom IDs is negative -Self-explanatory. +UNDOCUMENTED -E: Atom ID is too big +E: One or more atom IDs is too big -The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL -setting in your Makefile. See Section_start 2.2 of the manual for -more details. +UNDOCUMENTED -E: Atom ID is zero +E: One or more atom IDs is zero -Either all atoms IDs must be zero or none of them. +UNDOCUMENTED -E: Not all atom IDs are 0 +E: Non-zero atom IDs with atom_modify id = no -Either all atoms IDs must be zero or none of them. +UNDOCUMENTED + +E: All atom IDs = 0 but atom_modify id = yes + +UNDOCUMENTED + +E: Duplicate atom IDs exist + +UNDOCUMENTED E: New atom IDs exceed maximum allowed ID @@ -387,6 +393,10 @@ 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: Invalid atom type in Atoms section of data file + +UNDOCUMENTED + E: Incorrect velocity format in data file Each atom style defines a format for the Velocity section @@ -497,4 +507,22 @@ E: Too many atom sorting bins This is likely due to an immense simulation box that has blown up to a large size. +U: Atom ID is negative + +Self-explanatory. + +U: Atom ID is too big + +The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL +setting in your Makefile. See Section_start 2.2 of the manual for +more details. + +U: Atom ID is zero + +Either all atoms IDs must be zero or none of them. + +U: Not all atom IDs are 0 + +Either all atoms IDs must be zero or none of them. + */ diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index 4ed27f6168..fd0199ee13 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -149,4 +149,8 @@ E: Assigning body parameters to non-body atom Self-explanatory. +E: Assigning quat to non-body atom + +UNDOCUMENTED + */ diff --git a/src/comm.h b/src/comm.h index 6861a034fc..90f3cd6d35 100644 --- a/src/comm.h +++ b/src/comm.h @@ -163,10 +163,22 @@ E: Comm_modify group != atom_modify first group Self-explanatory. +E: Use cutoff/multi flag to set cutoff in multi mode + +UNDOCUMENTED + E: Invalid cutoff in comm_modify command Specified cutoff must be >= 0.0. +E: Use cutoff flag to set cutoff in single mode + +UNDOCUMENTED + +E: Cannot set cutoff/multi before simulation box is defined + +UNDOCUMENTED + E: Specified processors != physical processors The 3d grid of processors defined by the processors command does not diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h index 6330a37ad8..b8e76a924c 100644 --- a/src/compute_chunk_atom.h +++ b/src/compute_chunk_atom.h @@ -153,9 +153,17 @@ E: Compute chunk/atom without bins cannot use discard mixed That discard option only applies to the binning styles. -E: Compute ID for compute chunk/atom does not exist +E: Compute chunk/atom sphere z origin must be 0.0 for 2d -Self-explanatory. +UNDOCUMENTED + +E: Compute chunk/atom cylinder axis must be z for 2d + +UNDOCUMENTED + +E: Compute ID for compute chunk /atom does not exist + +UNDOCUMENTED E: Compute chunk/atom compute does not calculate per-atom values @@ -205,6 +213,10 @@ E: Compute chunk/atom for triclinic boxes requires units reduced Self-explanatory. +E: Compute ID for compute chunk/atom does not exist + +Self-explanatory. + E: Molecule IDs too large for compute chunk/atom The IDs must not be larger than can be stored in a 32-bit integer @@ -234,6 +246,14 @@ E: Invalid bin bounds in compute chunk/atom The lo/hi values are inconsistent. +E: Compute chunk/atom bin/sphere radius is too large for periodic box + +UNDOCUMENTED + +E: Compute chunk/atom bin/cylinder radius is too large for periodic box + +UNDOCUMENTED + E: Cannot use compute chunk/atom bin z for 2d model Self-explanatory. diff --git a/src/compute_hexorder_atom.h b/src/compute_hexorder_atom.h index 590b97d81c..0508da7d3f 100644 --- a/src/compute_hexorder_atom.h +++ b/src/compute_hexorder_atom.h @@ -64,6 +64,10 @@ E: Compute hexorder/atom requires a pair style be defined Self-explantory. +E: Compute hexorder/atom cutoff is longer than pairwise cutoff + +UNDOCUMENTED + W: More than one compute hexorder/atom It is not efficient to use compute hexorder/atom more than once. diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h index 6706755e16..54f149784e 100644 --- a/src/compute_msd_chunk.h +++ b/src/compute_msd_chunk.h @@ -76,6 +76,10 @@ E: Compute msd/chunk does not use chunk/atom compute The style of the specified compute is not chunk/atom. +E: Could not find compute msd/chunk fix ID + +UNDOCUMENTED + E: Compute msd/chunk nchunk is not static This is required because the MSD cannot be computed consistently if diff --git a/src/compute_orientorder_atom.h b/src/compute_orientorder_atom.h index a9ccd4a394..93f9f7b4af 100644 --- a/src/compute_orientorder_atom.h +++ b/src/compute_orientorder_atom.h @@ -73,6 +73,10 @@ E: Compute orientorder/atom requires a pair style be defined Self-explantory. +E: Compute orientorder/atom cutoff is longer than pairwise cutoff + +UNDOCUMENTED + W: More than one compute orientorder/atom It is not efficient to use compute orientorder/atom more than once. diff --git a/src/compute_temp.h b/src/compute_temp.h index 71175b677a..3313965303 100644 --- a/src/compute_temp.h +++ b/src/compute_temp.h @@ -52,4 +52,8 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + */ diff --git a/src/compute_temp_chunk.h b/src/compute_temp_chunk.h index d9787d6015..a4ddf8f420 100644 --- a/src/compute_temp_chunk.h +++ b/src/compute_temp_chunk.h @@ -106,4 +106,8 @@ E: Compute temp/chunk does not use chunk/atom compute The style of the specified compute is not chunk/atom. +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + */ diff --git a/src/compute_temp_com.h b/src/compute_temp_com.h index 8b5b3f1e4b..1d90028db2 100644 --- a/src/compute_temp_com.h +++ b/src/compute_temp_com.h @@ -58,4 +58,8 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + */ diff --git a/src/compute_temp_deform.h b/src/compute_temp_deform.h index 8faed4bfac..c1f5469008 100644 --- a/src/compute_temp_deform.h +++ b/src/compute_temp_deform.h @@ -68,4 +68,8 @@ 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. +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + */ diff --git a/src/compute_temp_partial.h b/src/compute_temp_partial.h index 8c6f6d16b6..a66c8f0fd2 100644 --- a/src/compute_temp_partial.h +++ b/src/compute_temp_partial.h @@ -65,4 +65,8 @@ E: Compute temp/partial cannot use vz for 2d systemx Self-explanatory. +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + */ diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h index 630ca85a32..4890a3f252 100644 --- a/src/compute_temp_profile.h +++ b/src/compute_temp_profile.h @@ -83,4 +83,8 @@ E: Compute temp/profile cannot bin z for 2d systems Self-explanatory. +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + */ diff --git a/src/compute_temp_ramp.h b/src/compute_temp_ramp.h index 3fabc1d81b..ef6432146c 100644 --- a/src/compute_temp_ramp.h +++ b/src/compute_temp_ramp.h @@ -63,4 +63,8 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + */ diff --git a/src/compute_temp_region.h b/src/compute_temp_region.h index 2b2ddfd17d..08b11641a7 100644 --- a/src/compute_temp_region.h +++ b/src/compute_temp_region.h @@ -63,4 +63,8 @@ E: Region ID for compute temp/region does not exist Self-explanatory. +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + */ diff --git a/src/compute_temp_sphere.h b/src/compute_temp_sphere.h index 85f231eca3..3b7418642d 100644 --- a/src/compute_temp_sphere.h +++ b/src/compute_temp_sphere.h @@ -80,4 +80,8 @@ E: Bias compute group does not match compute group The specified compute must operate on the same group as the parent compute. +E: Temperature compute degrees of freedom < 0 + +UNDOCUMENTED + */ diff --git a/src/delete_atoms.h b/src/delete_atoms.h index 06c208cfec..6bda837598 100644 --- a/src/delete_atoms.h +++ b/src/delete_atoms.h @@ -111,7 +111,11 @@ E: Cannot use delete_atoms bond yes with atom_style template This is because the bonds for that atom style are hardwired in the molecule template. -E: Cannot delete_atoms mol yes for non-molecular systems +E: Delete_atoms mol yes requires atom attribute molecule + +UNDOCUMENTED + +U: Cannot delete_atoms mol yes for non-molecular systems Self-explanatory. diff --git a/src/displace_atoms.h b/src/displace_atoms.h index d84f39e760..239627b1b0 100644 --- a/src/displace_atoms.h +++ b/src/displace_atoms.h @@ -79,4 +79,12 @@ W: Lost atoms via displace_atoms: original %ld current %ld The command options you have used caused atoms to be lost. +E: Variable name for displace_atoms does not exist + +UNDOCUMENTED + +E: Variable for displace_atoms is invalid style + +UNDOCUMENTED + */ diff --git a/src/dump_image.h b/src/dump_image.h index 879710838f..e17e73c7a3 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -135,6 +135,18 @@ E: Dump image persp option is not yet supported Self-explanatory. +E: Dump image line requires atom style line + +UNDOCUMENTED + +E: Dump image tri requires atom style tri + +UNDOCUMENTED + +E: Dump image body yes requires atom style body + +UNDOCUMENTED + E: Dump image requires one snapshot per file Use a "*" in the filename. diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h index 1a6771fc67..b882923876 100644 --- a/src/fix_ave_chunk.h +++ b/src/fix_ave_chunk.h @@ -87,6 +87,10 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: No values in fix ave/chunk command + +UNDOCUMENTED + E: Cannot open fix ave/chunk file %s The specified file cannot be opened. Check that the path and name are @@ -160,6 +164,10 @@ E: Fix ave/chunk does not use chunk/atom compute The specified conpute is not for a compute chunk/atom command. +E: Error writing file header + +UNDOCUMENTED + E: Fix for fix ave/chunk not computed at compatible time Fixes generate their values on specific timesteps. Fix ave/chunk is @@ -170,4 +178,8 @@ E: Invalid timestep reset for fix ave/chunk Resetting the timestep has invalidated the sequence of timesteps this fix needs to process. +E: Error writing averaged chunk data + +UNDOCUMENTED + */ diff --git a/src/fix_ave_correlate.h b/src/fix_ave_correlate.h index 7647492ba3..2b5bb46594 100644 --- a/src/fix_ave_correlate.h +++ b/src/fix_ave_correlate.h @@ -125,9 +125,17 @@ E: Fix ave/correlate variable is not equal-style variable Self-explanatory. +E: Error writing file header + +UNDOCUMENTED + E: Invalid timestep reset for fix ave/correlate Resetting the timestep has invalidated the sequence of timesteps this fix needs to process. +E: Error writing out correlation data + +UNDOCUMENTED + */ diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h index dc095cd42d..fbf3dfc19d 100644 --- a/src/fix_ave_histo.h +++ b/src/fix_ave_histo.h @@ -213,11 +213,19 @@ E: Variable name for fix ave/histo does not exist Self-explanatory. +E: Error writing file header + +UNDOCUMENTED + E: Invalid timestep reset for fix ave/histo Resetting the timestep has invalidated the sequence of timesteps this fix needs to process. +E: Error writing out histogram data + +UNDOCUMENTED + E: Cannot open fix ave/histo file %s The specified file cannot be opened. Check that the path and name are diff --git a/src/fix_ave_histo_weight.h b/src/fix_ave_histo_weight.h index e29f199710..6de08d8158 100644 --- a/src/fix_ave_histo_weight.h +++ b/src/fix_ave_histo_weight.h @@ -50,142 +50,150 @@ Self-explanatory. Check the input script syntax and compare to 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 +E: Fix ave/histo/weight value and weight vector lengths do not match -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. +UNDOCUMENTED E: Invalid timestep reset for fix ave/histo Resetting the timestep has invalidated the sequence of timesteps this fix needs to process. -E: Cannot open fix ave/histo file %s +E: Error writing out histogram data + +UNDOCUMENTED + +U: Compute ID for fix ave/histo does not exist + +Self-explanatory. + +U: Fix ID for fix ave/histo does not exist + +Self-explanatory. + +U: Fix ave/histo input is invalid compute + +Self-explanatory. + +U: Fix ave/histo input is invalid fix + +Self-explanatory. + +U: Fix ave/histo input is invalid variable + +Self-explanatory. + +U: 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. + +U: Fix ave/histo cannot input per-atom values in scalar mode + +Self-explanatory. + +U: Fix ave/histo cannot input local values in scalar mode + +Self-explanatory. + +U: Fix ave/histo compute does not calculate a global scalar + +Self-explanatory. + +U: Fix ave/histo compute does not calculate a global vector + +Self-explanatory. + +U: Fix ave/histo compute vector is accessed out-of-range + +Self-explanatory. + +U: Fix ave/histo compute does not calculate a global array + +Self-explanatory. + +U: Fix ave/histo compute array is accessed out-of-range + +Self-explanatory. + +U: Fix ave/histo compute does not calculate per-atom values + +Self-explanatory. + +U: Fix ave/histo compute does not calculate a per-atom vector + +Self-explanatory. + +U: Fix ave/histo compute does not calculate a per-atom array + +Self-explanatory. + +U: Fix ave/histo compute does not calculate local values + +Self-explanatory. + +U: Fix ave/histo compute does not calculate a local vector + +Self-explanatory. + +U: Fix ave/histo compute does not calculate a local array + +Self-explanatory. + +U: Fix ave/histo fix does not calculate a global scalar + +Self-explanatory. + +U: Fix ave/histo fix does not calculate a global vector + +Self-explanatory. + +U: Fix ave/histo fix vector is accessed out-of-range + +Self-explanatory. + +U: 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. + +U: Fix ave/histo fix does not calculate a global array + +Self-explanatory. + +U: Fix ave/histo fix array is accessed out-of-range + +Self-explanatory. + +U: Fix ave/histo fix does not calculate per-atom values + +Self-explanatory. + +U: Fix ave/histo fix does not calculate a per-atom vector + +Self-explanatory. + +U: Fix ave/histo fix does not calculate a per-atom array + +Self-explanatory. + +U: Fix ave/histo fix does not calculate local values + +Self-explanatory. + +U: Fix ave/histo fix does not calculate a local vector + +Self-explanatory. + +U: Fix ave/histo fix does not calculate a local array + +Self-explanatory. + +U: Variable name for fix ave/histo does not exist + +Self-explanatory. + +U: 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_time.h b/src/fix_ave_time.h index 8671e28219..4c1f2d281f 100644 --- a/src/fix_ave_time.h +++ b/src/fix_ave_time.h @@ -88,6 +88,10 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: No values in fix ave/time command + +UNDOCUMENTED + E: Compute ID for fix ave/time does not exist Self-explanatory. @@ -165,6 +169,10 @@ E: Fix ave/time cannot use variable with vector mode Variables produce scalar values. +E: Error writing file header + +UNDOCUMENTED + 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 @@ -176,6 +184,10 @@ E: Invalid timestep reset for fix ave/time Resetting the timestep has invalidated the sequence of timesteps this fix needs to process. +E: Error writing out time averaged data + +UNDOCUMENTED + E: Fix ave/time columns are inconsistent lengths Self-explanatory. diff --git a/src/fix_move.h b/src/fix_move.h index 977ec88eae..f8fe89fa72 100644 --- a/src/fix_move.h +++ b/src/fix_move.h @@ -109,14 +109,6 @@ 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: Zero length rotation vector with fix move Self-explanatory. @@ -137,4 +129,12 @@ E: Resetting timestep size is not allowed with fix move This is because fix move is moving atoms based on elapsed time. +U: Fix move does not update angular momentum + +Atoms store this quantity, but fix move does not (yet) update it. + +U: Fix move does not update quaternions + +Atoms store this quantity, but fix move does not (yet) update it. + */ diff --git a/src/fix_nh.h b/src/fix_nh.h index d2201e1612..dedfc3bf00 100644 --- a/src/fix_nh.h +++ b/src/fix_nh.h @@ -212,6 +212,14 @@ E: Invalid fix nvt/npt/nph pressure settings Settings for coupled dimensions must be the same. +E: Using update dipole flag requires atom style sphere + +UNDOCUMENTED + +E: Using update dipole flag requires atom attribute mu + +UNDOCUMENTED + E: Fix nvt/npt/nph damping parameters must be > 0.0 Self-explanatory. diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h index 0ce22d6dbb..2a13b03947 100644 --- a/src/fix_nve_limit.h +++ b/src/fix_nve_limit.h @@ -56,7 +56,11 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -W: Should not use fix nve/limit with fix shake +W: Should not use fix nve/limit with fix shake or fix rattle + +UNDOCUMENTED + +U: Should not use fix nve/limit with fix shake This will lead to invalid constraint forces in the SHAKE computation. diff --git a/src/fix_nve_sphere.h b/src/fix_nve_sphere.h index 7aba8c5bde..04da95b709 100644 --- a/src/fix_nve_sphere.h +++ b/src/fix_nve_sphere.h @@ -53,12 +53,16 @@ E: Fix nve/sphere requires atom style sphere Self-explanatory. -E: Fix nve/sphere requires atom attribute mu +E: Fix nve/sphere dipole requires atom attribute mu -An atom style with this attribute is needed. +UNDOCUMENTED E: Fix nve/sphere requires extended particles This fix can only be used for particles of a finite size. +U: Fix nve/sphere requires atom attribute mu + +An atom style with this attribute is needed. + */ diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index a3ed06dcaf..385125936f 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -92,6 +92,10 @@ E: Fix property/atom vector name already exists The name for an integer or floating-point vector must be unique. +W: Fix property/atom mol or charge w/out ghost communication + +UNDOCUMENTED + E: Atom style was redefined after using fix property/atom This is not allowed. @@ -101,6 +105,10 @@ E: Incorrect %s format in data file A section of the data file being read by fix property/atom does not have the correct number of values per line. +E: Too few lines in %s section of data file + +UNDOCUMENTED + E: Invalid atom ID in %s section of data file An atom in a section of the data file being read by fix property/atom diff --git a/src/fix_store.h b/src/fix_store.h index 9bdfc7d308..d0be64d146 100644 --- a/src/fix_store.h +++ b/src/fix_store.h @@ -71,4 +71,8 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Invalid fix store command + +UNDOCUMENTED + */ diff --git a/src/fix_temp_csvr.h b/src/fix_temp_csvr.h index 48e7cbce8e..a97a0e1fed 100644 --- a/src/fix_temp_csvr.h +++ b/src/fix_temp_csvr.h @@ -68,7 +68,6 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. - E: Variable name for fix temp/csvr does not exist Self-explanatory. diff --git a/src/fix_wall_region.h b/src/fix_wall_region.h index f133140f23..847cdeff5e 100644 --- a/src/fix_wall_region.h +++ b/src/fix_wall_region.h @@ -84,7 +84,11 @@ E: Fix wall/region colloid requires extended particles One of the particles has radius 0.0. -E: Particle on or inside surface of region used in fix wall/region +E: Particle outside surface of region used in fix wall/region + +UNDOCUMENTED + +U: 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/group.h b/src/group.h index 4fbdb0cc6e..423e351c78 100644 --- a/src/group.h +++ b/src/group.h @@ -136,6 +136,10 @@ E: Group region ID does not exist A region ID used in the group command does not exist. +E: Illegal range increment value + +UNDOCUMENTED + E: Variable name for group does not exist Self-explanatory. diff --git a/src/info.h b/src/info.h index 19fca873b6..66c13715e8 100644 --- a/src/info.h +++ b/src/info.h @@ -41,15 +41,39 @@ class Info : protected Pointers { /* 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: Ignoring unknown or incorrect info command flag Self-explanatory. The an unknown argument was given to the info command. Compare your input with the documentation. +E: Unknown name for package category + +UNDOCUMENTED + +E: Unknown name for newton category + +UNDOCUMENTED + +E: Unknown name for pair category + +UNDOCUMENTED + +E: Unknown category for is_active() + +UNDOCUMENTED + +E: Unknown category for is_available() + +UNDOCUMENTED + +E: Unknown category for is_defined() + +UNDOCUMENTED + +U: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + */ diff --git a/src/input.h b/src/input.h index 37a6cf2409..7ed88f2140 100644 --- a/src/input.h +++ b/src/input.h @@ -200,6 +200,14 @@ E: Cannot open print file %s Self-explanatory. +W: shell command '%s' failed with error '%s' + +UNDOCUMENTED + +W: shell command returned with non-zero status + +UNDOCUMENTED + E: Angle_coeff command before simulation box is defined The angle_coeff command cannot be used before a read_data, diff --git a/src/molecule.h b/src/molecule.h index 5f45a47d2c..b6cb9f778d 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -165,6 +165,10 @@ class Molecule : protected Pointers { /* ERROR/WARNING messages: +E: Illegal ... command + +UNDOCUMENTED + E: Molecule template ID must be alphanumeric or underscore characters Self-explanatory. @@ -181,9 +185,29 @@ E: Molecule file z center-of-mass must be 0.0 for 2d Self-explanatory. -E: No atom count in molecule file +E: Molecule file requires atom style body -Self-explanatory. +UNDOCUMENTED + +E: No or invalid atom count in molecule file + +UNDOCUMENTED + +E: Invalid bond count in molecule file + +UNDOCUMENTED + +E: Invalid angle count in molecule file + +UNDOCUMENTED + +E: Invalid dihedral count in molecule file + +UNDOCUMENTED + +E: Invalid improper count in molecule file + +UNDOCUMENTED E: Molecule file has bonds but no nbonds setting @@ -209,6 +233,10 @@ E: Molecule file shake flags not before shake bonds The order of the two sections is important. +E: Molecule file has body params but no setting for them + +UNDOCUMENTED + E: Unknown section in molecule file Self-explanatory. @@ -221,30 +249,66 @@ E: Molecule file has special flags but no bonds Self-explanatory. -E: Molecule file has bonds but no special flags - -Self-explanatory. - E: Molecule file shake info is incomplete All 3 SHAKE sections are needed. +E: Molecule file has no Body Integers section + +UNDOCUMENTED + +E: Molecule file has no Body Doubles section + +UNDOCUMENTED + +E: Molecule natoms must be 1 for body particle + +UNDOCUMENTED + +E: Molecule sizescale must be 1.0 for body particle + +UNDOCUMENTED + +E: Invalid Coords section in molecule file + +UNDOCUMENTED + E: Molecule file z coord must be 0.0 for 2d Self-explanatory. +E: Invalid Types section in molecule file + +UNDOCUMENTED + E: Invalid atom type in molecule file Atom types must range from 1 to specified # of types. +E: Invalid Charges section in molecule file + +UNDOCUMENTED + +E: Invalid Diameters section in molecule file + +UNDOCUMENTED + E: Invalid atom diameter in molecule file Diameters must be >= 0.0. +E: Invalid Masses section in molecule file + +UNDOCUMENTED + E: Invalid atom mass in molecule file Masses must be > 0.0. +E: Invalid Bonds section in molecule file + +UNDOCUMENTED + E: Invalid atom ID in Bonds section of molecule file Self-explanatory. @@ -253,6 +317,10 @@ E: Invalid bond type in Bonds section of molecule file Self-explanatory. +E: Invalid Angles section in molecule file + +UNDOCUMENTED + E: Invalid atom ID in Angles section of molecule file Self-explanatory. @@ -261,6 +329,10 @@ E: Invalid angle type in Angles section of molecule file Self-explanatory. +E: Invalid Dihedrals section in molecule file + +UNDOCUMENTED + E: Invalid atom ID in dihedrals section of molecule file Self-explanatory. @@ -269,6 +341,10 @@ E: Invalid dihedral type in dihedrals section of molecule file Self-explanatory. +E: Invalid Impropers section in molecule file + +UNDOCUMENTED + E: Invalid atom ID in impropers section of molecule file Self-explanatory. @@ -277,6 +353,10 @@ E: Invalid improper type in impropers section of molecule file Self-explanatory. +E: Invalid Special Bond Counts section in molecule file + +UNDOCUMENTED + E: Molecule file special list does not match special count The number of values in an atom's special list does not match count. @@ -285,6 +365,14 @@ E: Invalid special atom index in molecule file Self-explanatory. +E: Molecule auto special bond generation overflow + +UNDOCUMENTED + +E: + +UNDOCUMENTED + E: Invalid shake flag in molecule file Self-explanatory. @@ -301,6 +389,14 @@ E: Invalid shake angle type in molecule file Self-explanatory. +E: Too few values in body section of molecule file + +UNDOCUMENTED + +E: Too many values in body section of molecule file + +UNDOCUMENTED + W: Molecule attributes do not match system attributes An attribute is specified (e.g. diameter, charge) that is @@ -328,4 +424,12 @@ E: Cannot open molecule file %s The specified file cannot be opened. Check that the path and name are correct. +U: No atom count in molecule file + +Self-explanatory. + +U: Molecule file has bonds but no special flags + +Self-explanatory. + */ diff --git a/src/neigh_shardlow.h b/src/neigh_shardlow.h new file mode 100644 index 0000000000..1538f7662a --- /dev/null +++ b/src/neigh_shardlow.h @@ -0,0 +1,22 @@ +/* -*- c++ -*- ---------------------------------------------------------- + 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 + +There are too many neighbors of a single atom. Use the neigh_modify +command to increase the max number of neighbors allowed for one atom. +You may also want to boost the page size. + +*/ diff --git a/src/pair.h b/src/pair.h index 56c9e2167b..662f58bf10 100644 --- a/src/pair.h +++ b/src/pair.h @@ -285,6 +285,14 @@ This is probably a bogus thing to do, since tail corrections are computed by integrating the density of a periodic system out to infinity. +W: Using pair tail corrections with compute set to no + +UNDOCUMENTED + +W: Using pair potential shift with compute set to no + +UNDOCUMENTED + W: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions This is likely not what you want to do. The exclusion settings will diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 8686f77067..b2cfb14f15 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -87,16 +87,16 @@ class PairHybrid : public Pair { /* ERROR/WARNING messages: +E: Cannot yet use pair hybrid with Kokkos + +This feature is not yet supported. + E: Illegal ... command Self-explanatory. Check the input script syntax and compare to 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 pair hybrid with Kokkos - -This feature is not yet supported. - E: Pair style hybrid cannot have hybrid as an argument Self-explanatory. @@ -118,6 +118,14 @@ E: Pair hybrid sub-style is not used No pair_coeff command used a sub-style specified in the pair_style command. +E: Pair_modify special setting incompatible with global special_bonds setting + +UNDOCUMENTED + +E: Pair_modify special setting incompatible withglobal special_bonds setting + +UNDOCUMENTED + E: All pair coeffs are not set All pair coefficients must be set in the data file or by the @@ -134,6 +142,10 @@ 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: Pair hybrid single calls do not support per sub-style special bond values + +UNDOCUMENTED + E: Unknown pair_modify hybrid sub-style The choice of sub-style is unknown. diff --git a/src/read_data.h b/src/read_data.h index b3e6dcba13..4317bcdd1a 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -124,28 +124,59 @@ Self-explanatory. Check the input script syntax and compare to 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 ID for read_data does not exist +E: Read data add offset is too big + +UNDOCUMENTED + +E: Non-zero read_data shift z value for 2d simulation + +UNDOCUMENTED + +E: No bonds allowed with this atom style Self-explanatory. -E: Cannot read_data after simulation box is defined +E: No angles allowed with this atom style -The read_data command cannot be used after a read_data, -read_restart, or create_box command. +Self-explanatory. -E: Cannot read_data add and merge +E: No dihedrals allowed with this atom style -These options are not yet supported. +Self-explanatory. -E: Cannot use non-zero z offset in read_data for 2d simulation +E: No impropers allowed with this atom style -The offset option is not yet supported. +Self-explanatory. + +E: Fix ID for read_data does not exist + +Self-explanatory. 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: Cannot read_data without add keyword after simulation box is defined + +UNDOCUMENTED + +E: Cannot use read_data add before simulation box is defined + +UNDOCUMENTED + +E: Cannot use read_data offset without add flag + +UNDOCUMENTED + +E: Cannot use read_data shift without add flag + +UNDOCUMENTED + +E: Cannot use read_data extra with add flag + +UNDOCUMENTED + W: Atom style in data file differs from currently defined atom style Self-explanatory. @@ -411,22 +442,6 @@ 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. - -E: No angles allowed with this atom style - -Self-explanatory. - -E: No dihedrals allowed with this atom style - -Self-explanatory. - -E: No impropers allowed with this atom style - -Self-explanatory. - E: Bonds defined but no bond types The data file header lists bonds but no bond types. @@ -454,29 +469,53 @@ 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: Subsequent read data induced too many bonds per atom + +UNDOCUMENTED + 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: Subsequent read data induced too many angles per atom + +UNDOCUMENTED + 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: Subsequent read data induced too many dihedrals per atom + +UNDOCUMENTED + 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: Subsequent read data induced too many impropers per atom + +UNDOCUMENTED + 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: Too few values in body lines in data file + +UNDOCUMENTED + +E: Too many values in body lines in data file + +UNDOCUMENTED + E: Too many lines in one body in data file - boost MAXBODY MAXBODY is a setting at the top of the src/read_data.cpp file. @@ -513,4 +552,17 @@ The specified file cannot be opened. Check that the path and name are correct. If the file is a compressed file, also check that the gzip executable can be found and run. +U: 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. + +U: Cannot read_data add and merge + +These options are not yet supported. + +U: Cannot use non-zero z offset in read_data for 2d simulation + +The offset option is not yet supported. + */ diff --git a/src/read_restart.h b/src/read_restart.h index e21c9dcbf3..50bbf34937 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -172,6 +172,10 @@ W: Restart file used different boundary settings, using restart file values Your input script cannot change these restart file settings. +E: Illegal or unset periodicity in restart + +UNDOCUMENTED + E: Invalid flag in header section of restart file Unrecognized entry in restart file. @@ -216,4 +220,16 @@ E: Restart file byte ordering is not recognized The file does not appear to be a LAMMPS restart file since it doesn't contain a recognized byte-orderomg flag at the beginning. +E: Illegal size string or corrupt restart + +UNDOCUMENTED + +E: Illegal size integer vector read requested + +UNDOCUMENTED + +E: Illegal size double vector read requested + +UNDOCUMENTED + */ diff --git a/src/region.h b/src/region.h index f688579ede..0c4fb28a24 100644 --- a/src/region.h +++ b/src/region.h @@ -100,6 +100,10 @@ E: Variable for region is not equal style Self-explanatory. +E: Can only use Kokkos supported regions with Kokkos package + +UNDOCUMENTED + E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the diff --git a/src/respa.h b/src/respa.h index 87c04c948d..3355cd2eb7 100644 --- a/src/respa.h +++ b/src/respa.h @@ -93,12 +93,6 @@ 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: Cannot set respa hybrid and any of pair/inner/middle/outer - -In the rRESPA integrator, you must compute pairwise potentials either -all together (pair), with different cutoff regions (inner/middle/outer), -or per hybrid sub-style (hybrid). You cannot mix those. - E: Must set both respa inner and outer Cannot use just the inner or outer option with respa without using the @@ -109,6 +103,12 @@ 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: Cannot set respa hybrid and any of pair/inner/middle/outer + +In the rRESPA integrator, you must compute pairwise potentials either +all together (pair), with different cutoff regions (inner/middle/outer), +or per hybrid sub-style (hybrid). You cannot mix those. + E: Invalid order of forces within respa levels For respa, ordering of force computations within respa levels must diff --git a/src/set.h b/src/set.h index 0c86103bad..e8149d2f92 100644 --- a/src/set.h +++ b/src/set.h @@ -98,9 +98,29 @@ E: Cannot set non-zero image flag for non-periodic dimension Self-explanatory. -E: Cannot set meso_rho for this atom style +E: Cannot set meso/e for this atom style -Self-explanatory. +UNDOCUMENTED + +E: Cannot set meso/cv for this atom style + +UNDOCUMENTED + +E: Cannot set meso/rho for this atom style + +UNDOCUMENTED + +E: Cannot set smd/mass/density for this atom style + +UNDOCUMENTED + +E: Cannot set smd/contact/radius for this atom style + +UNDOCUMENTED + +E: Cannot set dpd/theta for this atom style + +UNDOCUMENTED E: Set command integer vector does not exist @@ -146,6 +166,10 @@ E: Cannot set quaternion for atom that has none Self-explanatory. +E: Cannot set quaternion with xy components for 2d system + +UNDOCUMENTED + E: Cannot set theta for atom that is not a line Self-explanatory. @@ -187,4 +211,8 @@ E: Variable for set command is invalid style Only atom-style variables can be used. +U: Cannot set meso_rho for this atom style + +Self-explanatory. + */ diff --git a/src/timer.h b/src/timer.h index 5737b52834..3244267b44 100644 --- a/src/timer.h +++ b/src/timer.h @@ -75,3 +75,11 @@ class Timer : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +UNDOCUMENTED + +*/ diff --git a/src/update.h b/src/update.h index 38bf1b7db9..3721bfbed4 100644 --- a/src/update.h +++ b/src/update.h @@ -90,10 +90,6 @@ E: Timestep must be >= 0 Specified timestep is invalid. -E: Too big a timestep - -Specified timestep is too large. - E: Cannot reset timestep with a time-dependent fix defined You cannot reset the timestep when a fix that keeps track of elapsed @@ -105,4 +101,8 @@ Dynamic regions (see the region command) have a time dependence. Thus you cannot change the timestep when one or more of these are defined. +U: Too big a timestep + +Specified timestep is too large. + */ diff --git a/src/variable.h b/src/variable.h index e9bf29d4af..753604e60c 100644 --- a/src/variable.h +++ b/src/variable.h @@ -150,6 +150,10 @@ 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: Cannot open temporary file for world counter. + +UNDOCUMENTED + E: All universe/uloop variables must have same # of values Self-explanatory. @@ -412,6 +416,18 @@ E: Invalid variable style in special function next Only file-style or atomfile-style variables can be used with next(). +E: Invalid is_active() function in variable formula + +UNDOCUMENTED + +E: Invalid is_available() function in variable formula + +UNDOCUMENTED + +E: Invalid is_defined() function in variable formula + +UNDOCUMENTED + E: Indexed per-atom vector in variable formula without atom map Accessing a value from an atom vector requires the ability to lookup