The compute keyword allows Kspace computations to be turned off, even though a kspace_style is defined. This is @@ -240,7 +242,7 @@ if kspace style ewald is invoked, the values used are printed to the screen and the log file at the start of the run.
-With the mix/disp keyword one can select the mixing rule for the +
With the mix/disp keyword one can select the mixing rule for the dispersion coefficients. With pair, the dispersion coefficients of unlike types are computed as indicated with pair_modify. With geom, geometric mixing is @@ -275,7 +277,8 @@ are different. 5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0, gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust = yes (MSM), fftbench = yes (PPPM), diff = ik (PPPM), mix/disp = pair, -force/disp/real = -1.0, force/disp/kspace = -1.0, split = 0, and tol = 1.0e-6. +force/disp/real = -1.0, force/disp/kspace = -1.0, split = 0, and tol = +1.0e-6.
(Ballenegger) Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107 (2009).
+ + +(Klapp) Klapp, Schoen, J Chem Phys, 117, 8050 (2002). +
(Hardy) David Hardy thesis: Multilevel Summation for the Fast diff --git a/doc/kspace_modify.txt b/doc/kspace_modify.txt index aa09606d4a..2542e55d0f 100644 --- a/doc/kspace_modify.txt +++ b/doc/kspace_modify.txt @@ -178,7 +178,9 @@ is not supported by MSM. For MSM, any combination of periodic, non-periodic, or shrink-wrapped boundaries can be set using "boundary"_boundary.html (the slab approximation in not needed). The {slab} keyword is not currently supported by Ewald or PPPM when using -a triclinic simulation cell. +a triclinic simulation cell. The slab correction has also been +extended to point dipole interactions "(Klapp)"_#Klapp in +"kspace_style"_kspace_style.html {ewald/disp}. The {compute} keyword allows Kspace computations to be turned off, even though a "kspace_style"_kspace_style.html is defined. This is @@ -243,7 +245,7 @@ if kspace style {ewald} is invoked, the values used are printed to the screen and the log file at the start of the run. -With the {mix/disp{ keyword one can select the mixing rule for the +With the {mix/disp} keyword one can select the mixing rule for the dispersion coefficients. With {pair}, the dispersion coefficients of unlike types are computed as indicated with "pair_modify"_pair_modify.html. With {geom}, geometric mixing is @@ -278,7 +280,8 @@ The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp = 5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0, gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust = yes (MSM), fftbench = yes (PPPM), diff = ik (PPPM), mix/disp = pair, -force/disp/real = -1.0, force/disp/kspace = -1.0, split = 0, and tol = 1.0e-6. +force/disp/real = -1.0, force/disp/kspace = -1.0, split = 0, and tol = +1.0e-6. :line @@ -293,6 +296,9 @@ Adam Hilger, NY (1989). [(Ballenegger)] Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107 (2009). +:link(Klapp) +[(Klapp)] Klapp, Schoen, J Chem Phys, 117, 8050 (2002). + :link(Hardy) [(Hardy)] David Hardy thesis: Multilevel Summation for the Fast Evaluation of Forces for the Simulation of Biomolecules, University of diff --git a/examples/pour/in.pour.2d.molecule b/examples/pour/in.pour.2d.molecule index e693c2ca2e..068bd13842 100644 --- a/examples/pour/in.pour.2d.molecule +++ b/examples/pour/in.pour.2d.molecule @@ -31,7 +31,7 @@ fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 & fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 & yplane 0 NULL -molecule object tmp.vshape +molecule object molecule.vshape fix 3 all rigid/small molecule mol object # insure region size + molecule size does not overlap wall diff --git a/examples/reax/AB/in.AB b/examples/reax/AB/in.AB index 4c48250de5..5f19b30b6c 100644 --- a/examples/reax/AB/in.AB +++ b/examples/reax/AB/in.AB @@ -18,6 +18,6 @@ fix 3 all temp/berendsen 500.0 500.0 100.0 timestep 0.25 -dump 1 all atom 30 dump.reax.ab +#dump 1 all atom 30 dump.reax.ab run 3000 diff --git a/examples/reax/Au_O/README b/examples/reax/AuO/README similarity index 100% rename from examples/reax/Au_O/README rename to examples/reax/AuO/README diff --git a/examples/reax/Au_O/data.AuO b/examples/reax/AuO/data.AuO similarity index 100% rename from examples/reax/Au_O/data.AuO rename to examples/reax/AuO/data.AuO diff --git a/examples/reax/Au_O/ffield.reax.AuO b/examples/reax/AuO/ffield.reax.AuO similarity index 100% rename from examples/reax/Au_O/ffield.reax.AuO rename to examples/reax/AuO/ffield.reax.AuO diff --git a/examples/reax/Au_O/in.AuO b/examples/reax/AuO/in.AuO similarity index 91% rename from examples/reax/Au_O/in.AuO rename to examples/reax/AuO/in.AuO index 2e7e5dc001..90ae812f7d 100644 --- a/examples/reax/Au_O/in.AuO +++ b/examples/reax/AuO/in.AuO @@ -18,6 +18,6 @@ fix 3 all temp/berendsen 500.0 500.0 100.0 timestep 0.25 -dump 1 all atom 30 dump.reax.auo +#dump 1 all atom 30 dump.reax.auo run 100 diff --git a/examples/reax/Au_O/lmp_control b/examples/reax/AuO/lmp_control similarity index 100% rename from examples/reax/Au_O/lmp_control rename to examples/reax/AuO/lmp_control diff --git a/examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.1 b/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.1 similarity index 100% rename from examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.1 rename to examples/reax/AuO/log.reaxc.auo.18Feb11.linux.1 diff --git a/examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.4 b/examples/reax/AuO/log.reaxc.auo.18Feb11.linux.4 similarity index 100% rename from examples/reax/Au_O/log.reaxc.auo.18Feb11.linux.4 rename to examples/reax/AuO/log.reaxc.auo.18Feb11.linux.4 diff --git a/examples/reax/Au_O/param.qeq b/examples/reax/AuO/param.qeq similarity index 100% rename from examples/reax/Au_O/param.qeq rename to examples/reax/AuO/param.qeq diff --git a/examples/reax/Fluorographene/README b/examples/reax/FC/README similarity index 100% rename from examples/reax/Fluorographene/README rename to examples/reax/FC/README diff --git a/examples/reax/Fluorographene/data.FC b/examples/reax/FC/data.FC similarity index 100% rename from examples/reax/Fluorographene/data.FC rename to examples/reax/FC/data.FC diff --git a/examples/reax/Fluorographene/dumpnpt.xyz b/examples/reax/FC/dumpnpt.xyz similarity index 100% rename from examples/reax/Fluorographene/dumpnpt.xyz rename to examples/reax/FC/dumpnpt.xyz diff --git a/examples/reax/Fluorographene/ffield.reax.FC b/examples/reax/FC/ffield.reax.FC similarity index 100% rename from examples/reax/Fluorographene/ffield.reax.FC rename to examples/reax/FC/ffield.reax.FC diff --git a/examples/reax/Fluorographene/in.FC b/examples/reax/FC/in.FC similarity index 82% rename from examples/reax/Fluorographene/in.FC rename to examples/reax/FC/in.FC index 44a6e95268..3bef79b25d 100644 --- a/examples/reax/Fluorographene/in.FC +++ b/examples/reax/FC/in.FC @@ -1,5 +1,6 @@ # REAX potential for Nitroamines system # ..... + dimension 3 boundary p p p units real @@ -27,6 +28,7 @@ thermo_style custom step temp epair etotal press thermo 5000 timestep 0.2 -dump 5 all xyz 5000 dumpnvt.xyz -dump 6 all custom 5000 dumpidtype.dat id type x y z +#dump 5 all xyz 5000 dumpnvt.xyz +#dump 6 all custom 5000 dumpidtype.dat id type x y z + run 1000000 diff --git a/examples/reax/Fluorographene/log.FC b/examples/reax/FC/log.FC similarity index 100% rename from examples/reax/Fluorographene/log.FC rename to examples/reax/FC/log.FC diff --git a/examples/reax/FC/log.cite b/examples/reax/FC/log.cite new file mode 100644 index 0000000000..e305724ccf --- /dev/null +++ b/examples/reax/FC/log.cite @@ -0,0 +1,15 @@ +This LAMMPS simulation made specific use of work described in the +following references. See http://lammps.sandia.gov/cite.html +for details. + +pair reax/c command: + +@Article{Aktulga12, + author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, + title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + diff --git a/examples/reax/FC/log.lammps b/examples/reax/FC/log.lammps new file mode 100644 index 0000000000..0639573f99 --- /dev/null +++ b/examples/reax/FC/log.lammps @@ -0,0 +1,18 @@ +LAMMPS (30 Jan 2014) +# REAX potential for Nitroamines system +# ..... + +dimension 3 +boundary p p p +units real + +atom_style charge +read_data data.FC + orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 17280 atoms + +pair_style reax/c NULL +pair_coeff * * ffield.reax.FC 1 6 +ERROR: Non-existent ReaxFF type (../pair_reax_c.cpp:308) diff --git a/examples/reax/Fe_O_H/README b/examples/reax/FeOH3/README similarity index 100% rename from examples/reax/Fe_O_H/README rename to examples/reax/FeOH3/README diff --git a/examples/reax/Fe_O_H/data.FeOH3 b/examples/reax/FeOH3/data.FeOH3 similarity index 100% rename from examples/reax/Fe_O_H/data.FeOH3 rename to examples/reax/FeOH3/data.FeOH3 diff --git a/examples/reax/Fe_O_H/ffield.reax.Fe_O_C_H b/examples/reax/FeOH3/ffield.reax.Fe_O_C_H similarity index 100% rename from examples/reax/Fe_O_H/ffield.reax.Fe_O_C_H rename to examples/reax/FeOH3/ffield.reax.Fe_O_C_H diff --git a/examples/reax/Fe_O_H/in.FeOH3 b/examples/reax/FeOH3/in.FeOH3 similarity index 91% rename from examples/reax/Fe_O_H/in.FeOH3 rename to examples/reax/FeOH3/in.FeOH3 index 71987a1398..8b56f2a7d2 100644 --- a/examples/reax/Fe_O_H/in.FeOH3 +++ b/examples/reax/FeOH3/in.FeOH3 @@ -18,6 +18,6 @@ fix 3 all temp/berendsen 500.0 500.0 100.0 timestep 0.25 -dump 1 all atom 30 dump.reax.feoh +#dump 1 all atom 30 dump.reax.feoh run 3000 diff --git a/examples/reax/Fe_O_H/lmp_control b/examples/reax/FeOH3/lmp_control similarity index 100% rename from examples/reax/Fe_O_H/lmp_control rename to examples/reax/FeOH3/lmp_control diff --git a/examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.1 b/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.1 similarity index 100% rename from examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.1 rename to examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.1 diff --git a/examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.4 b/examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.4 similarity index 100% rename from examples/reax/Fe_O_H/log.reaxc.feoh.18Feb11.linux.4 rename to examples/reax/FeOH3/log.reaxc.feoh.18Feb11.linux.4 diff --git a/examples/reax/Fe_O_H/param.qeq b/examples/reax/FeOH3/param.qeq similarity index 100% rename from examples/reax/Fe_O_H/param.qeq rename to examples/reax/FeOH3/param.qeq diff --git a/examples/reax/RDX/in.RDX b/examples/reax/RDX/in.RDX index d8f5e58665..67d6145787 100644 --- a/examples/reax/RDX/in.RDX +++ b/examples/reax/RDX/in.RDX @@ -18,6 +18,6 @@ fix 3 all temp/berendsen 500.0 500.0 100.0 timestep 0.25 -dump 1 all atom 30 dump.reax.rdx +#dump 1 all atom 30 dump.reax.rdx run 3000 diff --git a/examples/reax/V_O_H/README b/examples/reax/VOH/README similarity index 100% rename from examples/reax/V_O_H/README rename to examples/reax/VOH/README diff --git a/examples/reax/V_O_H/data.VOH b/examples/reax/VOH/data.VOH similarity index 100% rename from examples/reax/V_O_H/data.VOH rename to examples/reax/VOH/data.VOH diff --git a/examples/reax/V_O_H/ffield.reax.V_O_C_H b/examples/reax/VOH/ffield.reax.V_O_C_H similarity index 100% rename from examples/reax/V_O_H/ffield.reax.V_O_C_H rename to examples/reax/VOH/ffield.reax.V_O_C_H diff --git a/examples/reax/V_O_H/in.VOH b/examples/reax/VOH/in.VOH similarity index 91% rename from examples/reax/V_O_H/in.VOH rename to examples/reax/VOH/in.VOH index 42fe337647..82fa8d1811 100644 --- a/examples/reax/V_O_H/in.VOH +++ b/examples/reax/VOH/in.VOH @@ -18,6 +18,6 @@ fix 3 all temp/berendsen 500.0 500.0 100.0 timestep 0.25 -dump 1 all atom 30 dump.reax.voh +#dump 1 all atom 30 dump.reax.voh run 3000 diff --git a/examples/reax/V_O_H/lmp_control b/examples/reax/VOH/lmp_control similarity index 100% rename from examples/reax/V_O_H/lmp_control rename to examples/reax/VOH/lmp_control diff --git a/examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.1 b/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.1 similarity index 100% rename from examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.1 rename to examples/reax/VOH/log.reaxc.voh.18Feb11.linux.1 diff --git a/examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.4 b/examples/reax/VOH/log.reaxc.voh.18Feb11.linux.4 similarity index 100% rename from examples/reax/V_O_H/log.reaxc.voh.18Feb11.linux.4 rename to examples/reax/VOH/log.reaxc.voh.18Feb11.linux.4 diff --git a/examples/reax/V_O_H/param.qeq b/examples/reax/VOH/param.qeq similarity index 100% rename from examples/reax/V_O_H/param.qeq rename to examples/reax/VOH/param.qeq diff --git a/examples/reax/Zn_O_H/README b/examples/reax/ZnOH2/README similarity index 100% rename from examples/reax/Zn_O_H/README rename to examples/reax/ZnOH2/README diff --git a/examples/reax/Zn_O_H/data.ZnOH2 b/examples/reax/ZnOH2/data.ZnOH2 similarity index 100% rename from examples/reax/Zn_O_H/data.ZnOH2 rename to examples/reax/ZnOH2/data.ZnOH2 diff --git a/examples/reax/Zn_O_H/ffield.reax.ZnOH b/examples/reax/ZnOH2/ffield.reax.ZnOH similarity index 100% rename from examples/reax/Zn_O_H/ffield.reax.ZnOH rename to examples/reax/ZnOH2/ffield.reax.ZnOH diff --git a/examples/reax/Zn_O_H/in.ZnOH2 b/examples/reax/ZnOH2/in.ZnOH2 similarity index 91% rename from examples/reax/Zn_O_H/in.ZnOH2 rename to examples/reax/ZnOH2/in.ZnOH2 index ed2c4d2f36..f39b1a29dd 100644 --- a/examples/reax/Zn_O_H/in.ZnOH2 +++ b/examples/reax/ZnOH2/in.ZnOH2 @@ -18,6 +18,6 @@ fix 3 all temp/berendsen 500.0 500.0 100.0 timestep 0.25 -dump 1 all atom 30 dump.reax.znoh +#dump 1 all atom 30 dump.reax.znoh run 3000 diff --git a/examples/reax/Zn_O_H/lmp_control b/examples/reax/ZnOH2/lmp_control similarity index 100% rename from examples/reax/Zn_O_H/lmp_control rename to examples/reax/ZnOH2/lmp_control diff --git a/examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.1 b/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.1 similarity index 100% rename from examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.1 rename to examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.1 diff --git a/examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.4 b/examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.4 similarity index 100% rename from examples/reax/Zn_O_H/log.reaxc.znoh.18Feb11.linux.4 rename to examples/reax/ZnOH2/log.reaxc.znoh.18Feb11.linux.4 diff --git a/examples/reax/Zn_O_H/param.qeq b/examples/reax/ZnOH2/param.qeq similarity index 100% rename from examples/reax/Zn_O_H/param.qeq rename to examples/reax/ZnOH2/param.qeq diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux index f605a2e32e..0c0a81a6b1 100644 --- a/lib/gpu/Makefile.linux +++ b/lib/gpu/Makefile.linux @@ -17,10 +17,18 @@ CUDA_ARCH = -arch=sm_21 # older CUDA #CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE -# system-specific settings, should match with LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG or LAMMPS_SMALLSMALL -LMP_INC = -DLAMMPS_BIGBIG +# this setting should match LAMMPS Makefile +# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL + +LMP_INC = -DLAMMPS_SMALLBIG + +# precision for GPU calculations +# -D_SINGLE_SINGLE # Single precision for all calculations +# -D_DOUBLE_DOUBLE # Double precision for all calculations +# -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double CUDA_PRECISION = -D_SINGLE_DOUBLE + CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math $(LMP_INC) diff --git a/lib/gpu/Makefile.linux.double b/lib/gpu/Makefile.linux.double index e807e03cb5..1574cd9568 100644 --- a/lib/gpu/Makefile.linux.double +++ b/lib/gpu/Makefile.linux.double @@ -17,7 +17,18 @@ CUDA_ARCH = -arch=sm_21 # older CUDA #CUDA_ARCH = -arch=sm_10 -DCUDA_PRE_THREE +# this setting should match LAMMPS Makefile +# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL + +LMP_INC = -DLAMMPS_SMALLBIG + +# precision for GPU calculations +# -D_SINGLE_SINGLE # Single precision for all calculations +# -D_DOUBLE_DOUBLE # Double precision for all calculations +# -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double + CUDA_PRECISION = -D_DOUBLE_DOUBLE + CUDA_INCLUDE = -I$(CUDA_HOME)/include CUDA_LIB = -L$(CUDA_HOME)/lib64 CUDA_OPTS = -DUNIX -O3 -Xptxas -v --use_fast_math diff --git a/lib/gpu/Makefile.linux_opencl b/lib/gpu/Makefile.linux_opencl index a417772b4c..9800472cc3 100644 --- a/lib/gpu/Makefile.linux_opencl +++ b/lib/gpu/Makefile.linux_opencl @@ -11,8 +11,10 @@ OCL_TUNE = -DFERMI_OCL # -- Uncomment for NVIDIA Fermi # OCL_TUNE = -DCYPRESS_OCL # -- Uncomment for AMD Cypress # OCL_TUNE = -DGENERIC_OCL # -- Uncomment for generic device -# system-specific settings, should match with LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL -LMP_INC = #-DLAMMPS_BIGBIG +# this setting should match LAMMPS Makefile +# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL + +LMP_INC = -DLAMMPS_SMALLBIG OCL_INC = -I/usr/local/cuda/include # Path to CL directory OCL_CPP = mpic++ $(DEFAULT_DEVICE) -O3 -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h index c55a740300..56156c84f6 100644 --- a/src/CLASS2/dihedral_class2.h +++ b/src/CLASS2/dihedral_class2.h @@ -58,10 +58,9 @@ class DihedralClass2 : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Invalid coeffs for this dihedral style @@ -71,4 +70,9 @@ E: Incorrect args for dihedral coefficients Self-explanatory. Check the input script or data file. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/CLASS2/improper_class2.h b/src/CLASS2/improper_class2.h index 33ddd8cde0..63e5525cc6 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -53,13 +53,17 @@ class ImproperClass2 : public Improper { /* ERROR/WARNING messages: -W: Improper problem: %d %ld %d %d %d %d +W: Improper problem: %d %ld -Conformation of the 4 listed improper atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. +U: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index 216cca5123..f702088f22 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -78,12 +78,12 @@ 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. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/DIPOLE/pair_lj_long_dipole_long.h b/src/DIPOLE/pair_lj_long_dipole_long.h index 2d7fa1130a..89a73eb36c 100644 --- a/src/DIPOLE/pair_lj_long_dipole_long.h +++ b/src/DIPOLE/pair_lj_long_dipole_long.h @@ -117,7 +117,8 @@ This feature is not yet supported. E: Pair cutoff < Respa interior cutoff -UNDOCUMENTED +One or more pairwise cutoffs are too short to use with the specified +rRESPA cutoffs. U: Using largest cutoff for lj/long/dipole/long diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h index 87c3c1e9c2..d9ad1769dd 100644 --- a/src/GPU/fix_gpu.h +++ b/src/GPU/fix_gpu.h @@ -75,22 +75,33 @@ E: No OpenMP support compiled in An OpenMP flag is set, but LAMMPS was not built with OpenMP support. -E: Cannot use pair hybrid with GPU neighbor builds +E: GPU package does not (yet) work with atom_style template -See documentation for fix gpu. +UNDOCUMENTED -E: Fix GPU split must be positive for hybrid pair styles +E: Cannot use pair hybrid with GPU neighbor list builds -Self-explanatory. +UNDOCUMENTED + +E: 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. -E: GPU styles must be on the outmost r-RESPA level +U: Cannot use pair hybrid with GPU neighbor builds + +See documentation for fix gpu. + +U: Fix GPU split must be positive for hybrid pair styles Self-explanatory. +U: GPU styles must be on the outmost r-RESPA level + +Self-explanatory. */ diff --git a/src/GPU/pair_lj_gromacs_gpu.h b/src/GPU/pair_lj_gromacs_gpu.h index c45e91beb3..1b4707fb9d 100644 --- a/src/GPU/pair_lj_gromacs_gpu.h +++ b/src/GPU/pair_lj_gromacs_gpu.h @@ -56,7 +56,7 @@ E: Cannot use newton pair with lj/gromacs/gpu pair style Self-explanatory. -E: Pair style is incompatible with KSpace style +U: Pair style is incompatible with KSpace style If a pair style with a long-range Coulombic component is selected, then a kspace style must also be used. diff --git a/src/GPU/pair_sw_gpu.h b/src/GPU/pair_sw_gpu.h index ab82359a67..072ae6428d 100644 --- a/src/GPU/pair_sw_gpu.h +++ b/src/GPU/pair_sw_gpu.h @@ -49,19 +49,28 @@ class PairSWGPU : public PairSW { /* ERROR/WARNING messages: -E: Insufficient memory on accelerator +E: Illegal ... command -There is insufficient memory on one of the devices specified for the gpu -package +Self-explanatory. Check the input script syntax and compare 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 sw/gpu requires newton pair on +E: Incorrect args for pair coefficients -See the newton command. This is a restriction to use the SW -potential. +Self-explanatory. Check the input script or data file. -E: Pair style sw/gpu is currently limited to one element. +E: No matching element in ADP potential file -Self-explanatory. +The ADP potential file does not contain elements that match the +requested elements. + +E: Cannot open ADP potential file %s + +The specified ADP potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect element names in ADP potential file + +The element names in the ADP file do not match those requested. */ - diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index b7e7b44da5..9d4d70f62e 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -86,78 +86,344 @@ Self-explanatory. Check the input script syntax and compare 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 +E: Cannot read_data after simulation box is defined -The atom style defined does not have these attributes. +The read_data command cannot be used after a read_data, +read_restart, or create_box command. -E: Fix pour region ID does not exist +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: Fix ID for read_data does not exist Self-explanatory. -E: Fix pour polydisperse fractions do not sum to 1.0 +E: Must read Atoms before Velocities + +The Atoms section of a data file must come before a Velocities +section. + +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: Invalid data file section: Ellipsoids + +Atom style does not allow ellipsoids. + +E: Must read Atoms before Ellipsoids + +The Atoms section of a data file must come before a Ellipsoids +section. + +E: Invalid data file section: Lines + +Atom style does not allow lines. + +E: Must read Atoms before Lines + +The Atoms section of a data file must come before a Lines section. + +E: Invalid data file section: Triangles + +Atom style does not allow triangles. + +E: Must read Atoms before Triangles + +The Atoms section of a data file must come before a Triangles section. + +E: Invalid data file section: Bodies + +Atom style does not allow bodies. + +E: Must read Atoms before Bodies + +The Atoms section of a data file must come before a Bodies 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: Must define pair_style before PairIJ Coeffs UNDOCUMENTED -E: Must specify a region in fix pour +E: Invalid data file section: Bond Coeffs -The region keyword must be specified with this fix. +Atom style does not allow bonds. -E: Fix pour region does not support a bounding box +E: Must define bond_style before Bond Coeffs -Not all regions represent bounded volumes. You cannot use -such a region with the fix pour command. +Must use a bond_style command before reading a data file that +defines Bond Coeffs. -E: Fix pour region cannot be dynamic +E: Invalid data file section: Angle Coeffs -Only static regions can be used with fix pour. +Atom style does not allow angles. -E: Insertion region extends outside simulation box +E: Must define angle_style before Angle Coeffs -Region specified with fix pour command extends outside the global -simulation box. +Must use an angle_style command before reading a data file that +defines Angle Coeffs. -E: Must use a z-axis cylinder with fix pour +E: Invalid data file section: Dihedral Coeffs -The axis of the cylinder region used with the fix pour command must -be oriented along the z dimension. +Atom style does not allow dihedrals. -E: Must use a block or cylinder region with fix pour +E: Must define dihedral_style before Dihedral Coeffs -Self-explanatory. +Must use a dihedral_style command before reading a data file that +defines Dihedral Coeffs. -E: Must use a block region with fix pour for 2d simulations +E: Invalid data file section: Improper Coeffs -Self-explanatory. +Atom style does not allow impropers. -E: No fix gravity defined for fix pour +E: Must define improper_style before Improper Coeffs -Cannot add poured particles without gravity to move them. +Must use an improper_style command before reading a data file that +defines Improper Coeffs. -E: Cannot use fix pour with triclinic box +E: Invalid data file section: BondBond Coeffs -This feature is not yet supported. +Atom style does not allow angles. -E: Gravity must point in -z to use with fix pour in 3d +E: Must define angle_style before BondBond Coeffs -Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0. +Must use an angle_style command before reading a data file that +defines Angle Coeffs. -E: Gravity must point in -y to use with fix pour in 2d +E: Invalid data file section: BondAngle Coeffs -Gravity must be pointing "down" in a 2d box. +Atom style does not allow angles. -E: Gravity changed since fix pour was created +E: Must define angle_style before BondAngle Coeffs -Gravity must be static and not dynamic for use with fix pour. +Must use an angle_style command before reading a data file that +defines Angle Coeffs. -W: Less insertions than requested +E: Invalid data file section: MiddleBondTorsion Coeffs -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. +Atom style does not allow dihedrals. -E: Cannot change timestep with fix pour +E: Must define dihedral_style before MiddleBondTorsion Coeffs -This fix pre-computes some values based on the timestep, so it cannot -be changed during a simulation run. +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: Needed molecular topology not in data file + +UNDOCUMENTED + +E: Needed bonus data not in data file + +Some atom styles require bonus data. See the read_data doc page for +details. + +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 + +Self-explanatory. Check data file. + +E: No lines allowed with this atom style + +Self-explanatory. Check data file. + +E: No triangles allowed with this atom style + +Self-explanatory. Check data file. + +E: No bodies allowed with this atom style + +Self-explanatory. Check data file. + +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: No molecule topology allowed with atom style template + +UNDOCUMENTED + +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: 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: 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. +Set it larger and re-compile the code. + +E: Cannot open gzipped file + +LAMMPS was compiled without support for reading and writing gzipped +files through a pipeline to the gzip program with -DLAMMPS_GZIP. + +E: Cannot open file %s + +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: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +U: 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. + +U: 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. */ diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index c7ea61d70d..307c7a9e03 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -168,19 +168,15 @@ E: Invalid args for non-hybrid pair coefficients "NULL" is only supported in pair_coeff calls when using pair hybrid -E: PairKIM only works with 3D problems +E: PairKIM only works with 3D problems. -The KIM API does not explicitly support anything other than 3D problems +UNDOCUMENTED E: All pair coeffs are not set All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. -E: Internal KIM error - -Self-explanatory. Check the output and kim.log file for more details. - E: KIM neighbor iterator exceeded range This should not happen. It likely indicates a bug @@ -211,7 +207,19 @@ W: KIM Model does not provide `particleVirial'; virial per atom will be zero Self-explanatory. -E: test_descriptor_string already allocated +E: test_descriptor_string already allocated. + +UNDOCUMENTED + +U: PairKIM only works with 3D problems + +The KIM API does not explicitly support anything other than 3D problems + +U: Internal KIM error + +Self-explanatory. Check the output and kim.log file for more details. + +U: test_descriptor_string already allocated This should not happen. It likely indicates a bug in the pair_kim implementation. diff --git a/src/KSPACE/ewald.h b/src/KSPACE/ewald.h index c8987bd11f..745735539f 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -131,7 +131,11 @@ E: KSpace accuracy must be > 0 The kspace accuracy designated in the input must be greater than zero. -E: Cannot (yet) use K-space slab correction with compute group/group +E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems + +UNDOCUMENTED + +U: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems This option is not yet supported. diff --git a/src/KSPACE/ewald_disp.cpp b/src/KSPACE/ewald_disp.cpp index 2ffef5d5d7..f623c3a5df 100644 --- a/src/KSPACE/ewald_disp.cpp +++ b/src/KSPACE/ewald_disp.cpp @@ -1345,6 +1345,11 @@ void EwaldDisp::compute_slabcorr() double dipole = 0.0; for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2]; + if (function[3] && atom->mu) { + double **mu = atom->mu; + for (int i = 0; i < nlocal; i++) dipole += mu[i][2]; + } + // sum local contributions to get global dipole moment double dipole_all; @@ -1355,6 +1360,11 @@ void EwaldDisp::compute_slabcorr() double dipole_r2 = 0.0; if (eflag_atom || fabs(qsum) > SMALL) { + + if (function[3] && atom->mu) + error->all(FLERR,"Cannot (yet) use kspace slab correction with " + "long-range dipoles and non-neutral systems or per-atom energy"); + for (int i = 0; i < nlocal; i++) dipole_r2 += q[i]*x[i][2]*x[i][2]; @@ -1388,6 +1398,17 @@ void EwaldDisp::compute_slabcorr() double **f = atom->f; for (int i = 0; i < nlocal; i++) f[i][2] += ffact * q[i]*(dipole_all - qsum*x[i][2]); + + // add on torque corrections + + if (function[3] && atom->mu && atom->torque) { + double **mu = atom->mu; + double **torque = atom->torque; + for (int i = 0; i < nlocal; i++) { + torque[i][0] += ffact * dipole_all * mu[i][1]; + torque[i][1] += -ffact * dipole_all * mu[i][0]; + } + } } /* ---------------------------------------------------------------------- diff --git a/src/KSPACE/ewald_disp.h b/src/KSPACE/ewald_disp.h index 9c79092a9f..2db6b99fb7 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -157,9 +157,18 @@ E: Epsilon or sigma reference not set by pair style in ewald/n The pair style is not providing the needed epsilon or sigma values. +E: Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy + +UNDOCUMENTED + U: KSpace accuracy too large to estimate G vector Reduce the accuracy request or specify gwald explicitly via the kspace_modify command. +U: Cannot (yet) use kspace slab correction with long-range dipoles +and non-neutral systems or per-atom energy + +This feature is not yet supported. + */ diff --git a/src/KSPACE/fix_tune_kspace.h b/src/KSPACE/fix_tune_kspace.h index 931fbcc44e..bd8b0557de 100644 --- a/src/KSPACE/fix_tune_kspace.h +++ b/src/KSPACE/fix_tune_kspace.h @@ -93,9 +93,9 @@ Self-explanatory. Check the input script syntax and compare 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 tune/kspace without kspace +E: Cannot use fix tune/kspace without a kspace style -This fix (tune/kspace) can only be used when a kspace style has been specified. +UNDOCUMENTED E: Cannot use fix tune/kspace without a pair style @@ -106,4 +106,8 @@ E: Bad real space Coulomb cutoff in fix tune/kspace Fix tune/kspace tried to find the optimal real space Coulomb cutoff using the Newton-Rhaphson method, but found a non-positive or NaN cutoff +U: Cannot use fix tune/kspace without kspace + +This fix (tune/kspace) can only be used when a kspace style has been specified. + */ diff --git a/src/KSPACE/msm.h b/src/KSPACE/msm.h index ae69dc8df6..805ca3ae49 100644 --- a/src/KSPACE/msm.h +++ b/src/KSPACE/msm.h @@ -192,17 +192,15 @@ E: KSpace accuracy must be > 0 The kspace accuracy designated in the input must be greater than zero. +W: Number of MSM mesh points changed to be a multiple of 2 + +UNDOCUMENTED + W: Adjusting Coulombic cutoff for MSM, new cutoff = %g The adjust/cutoff command is turned on and the Coulombic cutoff has been adjusted to match the user-specified accuracy. -W: Number of MSM mesh points increased to be a multiple of 2 - -MSM requires that the number of grid points in each direction be a multiple -of two and the number of grid points in one or more directions have been -adjusted to meet this requirement. - E: Too many MSM grid levels The max number of MSM grid levels is hardwired to 10. @@ -233,4 +231,10 @@ outside a processor's sub-domain or even the entire simulation box. This indicates bad physics, e.g. due to highly overlapping atoms, too large a timestep, etc. +U: Number of MSM mesh points increased to be a multiple of 2 + +MSM requires that the number of grid points in each direction be a multiple +of two and the number of grid points in one or more directions have been +adjusted to meet this requirement. + */ diff --git a/src/KSPACE/pair_buck_long_coul_long.h b/src/KSPACE/pair_buck_long_coul_long.h index fdc198dcad..76c5b7088a 100644 --- a/src/KSPACE/pair_buck_long_coul_long.h +++ b/src/KSPACE/pair_buck_long_coul_long.h @@ -78,10 +78,6 @@ 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. -W: Geometric mixing assumed for 1/r^6 coefficients - -Self-explanatory. - W: Using largest cutoff for buck/long/coul/long Self-exlanatory. @@ -124,4 +120,8 @@ E: Pair cutoff < Respa interior cutoff One or more pairwise cutoffs are too short to use with the specified rRESPA cutoffs. +U: Geometric mixing assumed for 1/r^6 coefficients + +Self-explanatory. + */ diff --git a/src/KSPACE/pair_lj_long_coul_long.h b/src/KSPACE/pair_lj_long_coul_long.h index cb6a06e654..7a1d36b9b9 100644 --- a/src/KSPACE/pair_lj_long_coul_long.h +++ b/src/KSPACE/pair_lj_long_coul_long.h @@ -78,10 +78,6 @@ 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. -W: Mixing forced for lj coefficients - -UNDOCUMENTED - W: Using largest cutoff for lj/long/coul/long UNDOCUMENTED @@ -115,6 +111,10 @@ E: Pair cutoff < Respa interior cutoff One or more pairwise cutoffs are too short to use with the specified rRESPA cutoffs. +U: Mixing forced for lj coefficients + +Self-explanatory. + U: Mixing forced for LJ coefficients Self-explanatory. diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index 0b2be334f9..76a5bdea19 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -325,13 +325,17 @@ 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: Cannot (yet) use K-space slab correction with compute group/group -for triclinic systems +E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems -This option is not yet supported. +UNDOCUMENTED E: Cannot (yet) use kspace_modify diff ad with compute group/group This option is not yet supported. +U: Cannot (yet) use K-space slab correction with compute group/group +for triclinic systems + +This option is not yet supported. + */ diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index ed4732c507..e401211fe4 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -402,10 +402,6 @@ E: KSpace style is incompatible with Pair style Setting a kspace style requires that a pair style with a long-range Coulombic or dispersion component be used. -E: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s - -UNDOCUMENTED - E: Unsupported order in kspace_style pppm/disp pair_style %s UNDOCUMENTED @@ -470,6 +466,18 @@ E: PPPM grid stencil extends beyond nearest neighbor processor This is not allowed if the kspace_modify overlap setting is no. +E: Matrix factorization to split dispersion coefficients failed + +UNDOCUMENTED + +W: Error in splitting of dispersion coeffs is estimated %g %. + +UNDOCUMENTED + +W: Simulations might be very slow because of large number of structure factors! + +UNDOCUMENTED + E: epsilon or sigma reference not set by pair style in PPPMDisp UNDOCUMENTED @@ -507,6 +515,10 @@ E: Out of range atoms - cannot compute PPPMDisp UNDOCUMENTED +U: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s + +UNDOCUMENTED + U: Cannot (yet) use PPPMDisp with triclinic box UNDOCUMENTED diff --git a/src/KSPACE/pppm_old.h b/src/KSPACE/pppm_old.h index bc3d9708b6..58e303c57b 100644 --- a/src/KSPACE/pppm_old.h +++ b/src/KSPACE/pppm_old.h @@ -169,59 +169,71 @@ class PPPMOld : public KSpace { E: Illegal ... command -UNDOCUMENTED +Self-explanatory. Check the input script syntax and compare 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 PPPM with 2d simulation -UNDOCUMENTED +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 -UNDOCUMENTED +The atom style defined does not have these attributes. E: Cannot use nonperiodic boundaries with PPPM -UNDOCUMENTED +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 -UNDOCUMENTED +Must have periodic x,y dimensions and non-periodic z dimension to use +2d slab option with PPPM. E: PPPM order cannot be < 2 or > than %d -UNDOCUMENTED +This is a limitation of the PPPM implementation in LAMMPS. E: KSpace style is incompatible with Pair style -UNDOCUMENTED +Setting a kspace style requires that a pair style with a long-range +Coulombic or dispersion component be used. E: Bond and angle potentials must be defined for TIP4P -UNDOCUMENTED +Cannot use TIP4P pair potential unless bond and angle potentials +are defined. E: Bad TIP4P angle type for PPPM/TIP4P -UNDOCUMENTED +Specified angle type is not valid. E: Bad TIP4P bond type for PPPM/TIP4P -UNDOCUMENTED +Specified bond type is not valid. E: Cannot use kspace solver on system with no charge -UNDOCUMENTED +No atoms in system have a non-zero charge. W: System is not charge neutral, net charge = %g -UNDOCUMENTED +The total charge on all atoms on the system is not 0.0, which +is not valid for the long-range Coulombic solvers. W: Reducing PPPM order b/c stencil extends beyond neighbor processor -UNDOCUMENTED +This may lead to a larger grid than desired. See the kspace_modify overlap +command to prevent changing of the PPPM order. E: PPPM grid is too large -UNDOCUMENTED +The global PPPM grid is larger than OFFSET in one or more dimensions. +OFFSET is currently set to 4096. You likely need to decrease the +requested accuracy. E: PPPM order has been reduced to 0 @@ -229,7 +241,7 @@ UNDOCUMENTED E: KSpace accuracy must be > 0 -UNDOCUMENTED +The kspace accuracy designated in the input must be greater than zero. E: Cannot compute PPPM G @@ -237,7 +249,19 @@ UNDOCUMENTED E: Out of range atoms - cannot compute PPPM -UNDOCUMENTED +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: Cannot (yet) use K-space slab correction with compute group/group diff --git a/src/MANYBODY/fix_qeq_comb.h b/src/MANYBODY/fix_qeq_comb.h index f5f63b716e..8c4dd58d25 100644 --- a/src/MANYBODY/fix_qeq_comb.h +++ b/src/MANYBODY/fix_qeq_comb.h @@ -75,12 +75,16 @@ 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 +E: Must use pair_style comb or comb3 with fix qeq/comb -Self-explanatory. +UNDOCUMENTED E: Fix qeq/comb group has no atoms Self-explanatory. +U: Must use pair_style comb with fix qeq/comb + +Self-explanatory. + */ diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h index b91b697d15..db4c7c7855 100644 --- a/src/MANYBODY/pair_airebo.h +++ b/src/MANYBODY/pair_airebo.h @@ -201,15 +201,21 @@ 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 +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 neighbor page size and the max number of -neighbors allowed for one atom. +command to increase the max number of neighbors allowed for one atom. +You may also want to boost the page size. E: Cannot open AIREBO potential file %s The specified AIREBO potential file cannot be opened. Check that the path and name are correct. +U: 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/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h index cd3947a3d7..e9d2a9baa6 100644 --- a/src/MANYBODY/pair_comb.h +++ b/src/MANYBODY/pair_comb.h @@ -245,4 +245,10 @@ W: Pair COMB charge %.10f with force %.10f hit max barrier Something is possibly wrong with your model. +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/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h index 26c00a32e2..b15698c85f 100644 --- a/src/MANYBODY/pair_comb3.h +++ b/src/MANYBODY/pair_comb3.h @@ -280,37 +280,38 @@ E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. -E: Pair style COMB requires atom IDs +E: Pair style COMB3 requires atom IDs -This is a requirement to use the AIREBO potential. +UNDOCUMENTED -E: Pair style COMB requires newton pair on +E: Pair style COMB3 requires newton pair on -See the newton command. This is a restriction to use the COMB -potential. +UNDOCUMENTED -E: Pair style COMB requires atom attribute q +E: Pair style COMB3 requires atom attribute q -Self-explanatory. +UNDOCUMENTED E: All pair coeffs are not set All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. -E: Cannot open COMB potential file %s +E: Cannot open COMB3 C library file \n -The specified COMB potential file cannot be opened. Check that the -path and name are correct. +UNDOCUMENTED -E: Incorrect format in COMB potential file +E: Cannot open COMB3 potential file %s -Incorrect number of words per line in the potential file. +UNDOCUMENTED -E: Illegal COMB parameter +E: Incorrect format in COMB3 potential file -One or more of the coefficients defined in the potential file is -invalid. +UNDOCUMENTED + +E: Illegal COMB3 parameter + +UNDOCUMENTED E: Potential file has duplicate entry @@ -322,11 +323,48 @@ 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 +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. + +E: Error in vdw spline: inner radius > outter radius + +UNDOCUMENTED + +U: Pair style COMB requires atom IDs + +This is a requirement to use the AIREBO potential. + +U: Pair style COMB requires newton pair on + +See the newton command. This is a restriction to use the COMB +potential. + +U: Pair style COMB requires atom attribute q + +Self-explanatory. + +U: Cannot open COMB potential file %s + +The specified COMB potential file cannot be opened. Check that the +path and name are correct. + +U: Incorrect format in COMB potential file + +Incorrect number of words per line in the potential file. + +U: Illegal COMB parameter + +One or more of the coefficients defined in the potential file is +invalid. + +U: 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 +U: Pair COMB charge %.10f with force %.10f hit max barrier Something is possibly wrong with your model. diff --git a/src/MANYBODY/pair_lcbop.h b/src/MANYBODY/pair_lcbop.h index dc0ad61c7c..f6974f7481 100644 --- a/src/MANYBODY/pair_lcbop.h +++ b/src/MANYBODY/pair_lcbop.h @@ -169,39 +169,91 @@ class PairLCBOP : public Pair { /* 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: Variable name for restart does not exist + +Self-explanatory. + +E: Variable for restart 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: Restart 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: Incorrect args for pair coefficients +E: Reuse of dump ID -Self-explanatory. Check the input script or data file. +A dump ID cannot be used twice. -E: Pair style LCBOP requires atom IDs +E: Could not find dump group ID -This is a requirement to use the LCBOP potential. +A group ID used in the dump command does not exist. -E: Pair style LCBOP requires newton pair on +E: Invalid dump frequency -See the newton command. This is a restriction to use the LCBOP -potential. +Dump frequency must be 1 or greater. -E: All pair coeffs are not set +E: Invalid dump style -All pair coefficients must be set in the data file or by the -pair_coeff command before running a simulation. +The choice of dump style is unknown. -E: Neighbor list overflow, boost neigh_modify one or page +E: Cound not find dump_modify ID -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. +Self-explanatory. -E: Cannot open LCBOP potential file %s +E: Could not find undump ID -The specified LCBOP potential file cannot be opened. Check that the -path and name are correct. +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. + +E: Both restart files must have '%' or neither + +UNDOCUMENTED + +E: Both restart files must use MPI-IO or neither + +UNDOCUMENTED */ diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h index 5d126ae09a..1564487bf5 100644 --- a/src/MANYBODY/pair_nb3b_harmonic.h +++ b/src/MANYBODY/pair_nb3b_harmonic.h @@ -62,3 +62,73 @@ class PairNb3bHarmonic : 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. + +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/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h index 466b7a1789..c763dadb31 100644 --- a/src/MANYBODY/pair_tersoff_mod.h +++ b/src/MANYBODY/pair_tersoff_mod.h @@ -76,4 +76,19 @@ class PairTersoffMOD : public PairTersoff { } #endif -#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/MC/fix_bond_swap.h b/src/MC/fix_bond_swap.h index a1f68643da..5029adc661 100644 --- a/src/MC/fix_bond_swap.h +++ b/src/MC/fix_bond_swap.h @@ -70,6 +70,10 @@ 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: Cannot use fix bond/swap with non-molecular systems + +UNDOCUMENTED + E: Must use atom style with molecule IDs with fix bond/swap Self-explanatory. diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 5fe5882b7a..2dc3f73071 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -493,8 +493,8 @@ void FixGCMC::attempt_atomic_deletion() MPI_Allreduce(&success,&success_all,1,MPI_INT,MPI_MAX,world); if (success_all) { + atom->natoms--; if (atom->tag_enable) { - atom->natoms--; if (atom->map_style) atom->map_init(); } atom->nghost = 0; @@ -560,8 +560,8 @@ void FixGCMC::attempt_atomic_insertion() MPI_Allreduce(&success,&success_all,1,MPI_INT,MPI_MAX,world); if (success_all) { + atom->natoms++; if (atom->tag_enable) { - atom->natoms++; atom->tag_extend(); if (atom->map_style) atom->map_init(); } @@ -737,7 +737,7 @@ void FixGCMC::attempt_molecule_deletion() } else i++; } atom->natoms -= natoms_per_molecule; - atom->map_init(); + if (atom->map_style) atom->map_init(); atom->nghost = 0; comm->borders(); update_gas_atoms_list(); diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index 43230a9ba3..556abcf12f 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -120,6 +120,10 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Fix gcmc does not (yet) work with atom_style template + +UNDOCUMENTED + E: Fix gcmc region does not support a bounding box Not all regions represent bounded volumes. You cannot use diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h index 0c43a423d9..0eaffec9f3 100644 --- a/src/MISC/fix_deposit.h +++ b/src/MISC/fix_deposit.h @@ -75,6 +75,10 @@ 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: Invalid atom type in fix deposit command + +UNDOCUMENTED + E: Must specify a region in fix deposit The region keyword must be specified with this fix. @@ -92,16 +96,80 @@ E: Deposition region extends outside simulation box Self-explanatory. +E: Cannot use fix_deposit unless atoms have IDs + +UNDOCUMENTED + +E: Fix deposit molecule must have coordinates + +UNDOCUMENTED + +E: Fix deposit molecule must have atom types + +UNDOCUMENTED + +E: Invalid atom type in fix deposit mol command + +UNDOCUMENTED + +E: Fix deposit molecule template ID must be same as atom style template ID + +UNDOCUMENTED + +E: Cannot use fix deposit rigid and not molecule + +UNDOCUMENTED + +E: Cannot use fix deposit shake and not molecule + +UNDOCUMENTED + +E: Cannot use fix deposit rigid and shake + +UNDOCUMENTED + E: Region ID for fix deposit does not exist Self-explanatory. +E: Fix pour rigid fix does not exist + +UNDOCUMENTED + +E: Fix deposit and fix rigid/small not using same molecule template ID + +UNDOCUMENTED + +E: Fix deposit shake fix does not exist + +UNDOCUMENTED + +E: Fix deposit and fix shake not using same molecule template ID + +UNDOCUMENTED + 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. +E: Too many total atoms + +See the setting for bigint in the src/lmptype.h file. + +E: New atom IDs exceed maximum allowed ID + +UNDOCUMENTED + +E: Molecule template ID for fix deposit does not exist + +UNDOCUMENTED + +W: Molecule template for fix deposit has multiple molecules + +UNDOCUMENTED + U: Use of fix deposit with undefined lattice Must use lattice command with compute fix deposit command if units diff --git a/src/MISC/fix_efield.h b/src/MISC/fix_efield.h index 8ff8daf1fb..419d2b2a5d 100644 --- a/src/MISC/fix_efield.h +++ b/src/MISC/fix_efield.h @@ -64,43 +64,10 @@ class FixEfield : public Fix { /* ERROR/WARNING messages: -E: Illegal ... command +E: Neighbor list overflow, boost neigh_modify one -Self-explanatory. Check the input script syntax and compare 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: Fix efield requires atom attribute q or mu - -Self-explanatory. - -E: Variable name for fix efield does not exist - -Self-explanatory. - -E: Variable for fix efield is invalid style - -Only equal-style or atom-style variables can be used. - -E: Fix efield with dipoles cannot use atom-style variables - -This feature is not yet supported. - -W: The minimizer does not re-orient dipoles when using fix efield - -Self-explanatory. - -E: Cannot use variable energy with constant efield in fix efield - -Self-explanatory. - -E: Must use variable energy with fix efield - -One or more variables are defined for fix efield, which require -variable energy when using the minimizer. +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/MISC/fix_gld.h b/src/MISC/fix_gld.h index 2d64ad5ec3..cc9b087849 100644 --- a/src/MISC/fix_gld.h +++ b/src/MISC/fix_gld.h @@ -78,4 +78,40 @@ Self-explanatory. Check the input script syntax and compare 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 gld series type must be pprony...for now + +UNDOCUMENTED + +E: Fix gld random seed must be > 0 + +UNDOCUMENTED + +E: Fix gld prony terms must be > 0 + +UNDOCUMENTED + +E: Fix gld start temperature must be >= 0 + +UNDOCUMENTED + +E: Fix gld stop temperature must be >= 0 + +UNDOCUMENTED + +E: Fix gld not enough prony series coefficients + +UNDOCUMENTED + +E: Fix gld c coefficients must be >= 0 + +UNDOCUMENTED + +E: Fix gld tau coefficients must be > 0 + +UNDOCUMENTED + +E: Cannot zero gld force of 0 atoms + +UNDOCUMENTED + */ diff --git a/src/MISC/fix_ttm.h b/src/MISC/fix_ttm.h index 691c3ad7e7..34629fb538 100644 --- a/src/MISC/fix_ttm.h +++ b/src/MISC/fix_ttm.h @@ -86,7 +86,8 @@ 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. +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. E: Cannot open fix ttm file %s diff --git a/src/MISC/pair_nm_cut.h b/src/MISC/pair_nm_cut.h index 2594eff3d8..06f5cac581 100644 --- a/src/MISC/pair_nm_cut.h +++ b/src/MISC/pair_nm_cut.h @@ -55,3 +55,74 @@ class PairNMCut : public Pair { #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: Create_atoms region ID does not exist + +A region ID used in the create_atoms command does not exist. + +E: Invalid basis setting in create_atoms command + +UNDOCUMENTED + +E: Molecule template ID for create_atoms does not exist + +UNDOCUMENTED + +W: Molecule template for create_atoms has multiple molecules + +UNDOCUMENTED + +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 molecule must have coordinates + +UNDOCUMENTED + +E: Create_atoms molecule must have atom types + +UNDOCUMENTED + +E: Invalid atom type in create_atoms mol command + +UNDOCUMENTED + +E: Create_atoms molecule has atom IDs, but system does not + +UNDOCUMENTED + +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. + +E: No overlap of box and region for create_atoms + +Self-explanatory. + +*/ diff --git a/src/MISC/pair_nm_cut_coul_cut.h b/src/MISC/pair_nm_cut_coul_cut.h index dfc2c4d413..7fd9c408bd 100644 --- a/src/MISC/pair_nm_cut_coul_cut.h +++ b/src/MISC/pair_nm_cut_coul_cut.h @@ -75,4 +75,9 @@ E: Pair style nm/cut/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/MISC/pair_nm_cut_coul_long.h b/src/MISC/pair_nm_cut_coul_long.h index 59b1b44672..0d7a23f011 100644 --- a/src/MISC/pair_nm_cut_coul_long.h +++ b/src/MISC/pair_nm_cut_coul_long.h @@ -81,4 +81,9 @@ E: Pair style requires a KSpace style No kspace style is defined. +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/MOLECULE/angle_table.h b/src/MOLECULE/angle_table.h index ec2d90db5b..99f547052e 100644 --- a/src/MOLECULE/angle_table.h +++ b/src/MOLECULE/angle_table.h @@ -102,7 +102,8 @@ Self-explanatory. E: Cannot open file %s The specified file cannot be opened. Check that the path and name are -correct. +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. E: Did not find keyword in table file diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index b7fa789971..d5c5c0b216 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -85,12 +85,12 @@ 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. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index 9a84abd85f..0c2b1540f8 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -81,12 +81,12 @@ 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. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index 1564c31b34..96455d32b8 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -92,12 +92,12 @@ 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. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index 4978b05a69..30a12b7432 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -90,12 +90,12 @@ 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. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index f467284cad..7b45ba98b9 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -844,7 +844,7 @@ void AtomVecTemplate::write_data(FILE *fp, int n, double **buf) int AtomVecTemplate::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," " TAGINT_FORMAT " %d %d %d", + fprintf(fp," " TAGINT_FORMAT " %d %d", (tagint) ubuf(buf[0]).i,(int) ubuf(buf[0]).i,(int) ubuf(buf[0]).i); return 3; } diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index fa058bfd43..5f7485fe8f 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -74,6 +74,18 @@ class AtomVecTemplate : public AtomVec { /* ERROR/WARNING messages: +E: Invalid atom_style template command + +UNDOCUMENTED + +E: Molecule template ID for atom_style template does not exist + +UNDOCUMENTED + +E: Atom style template molecule must have atom types + +UNDOCUMENTED + E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single @@ -83,6 +95,14 @@ E: Invalid atom ID in Atoms section of data file Atom IDs must be positive integers. +E: Invalid template index in Atoms section of data file + +UNDOCUMENTED + +E: Invalid template atom in Atoms section of data file + +UNDOCUMENTED + 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 3dad4daf43..a51ce4d05f 100644 --- a/src/MOLECULE/bond_fene.h +++ b/src/MOLECULE/bond_fene.h @@ -52,10 +52,9 @@ class BondFENE : public Bond { /* ERROR/WARNING messages: -W: FENE bond too long: %ld %d %d %g +W: FENE bond too long: %ld %g -A FENE bond has stretched dangerously far. It's interaction strength -will be truncated to attempt to prevent the bond from blowing up. +UNDOCUMENTED E: Bad FENE bond @@ -75,4 +74,9 @@ W: FENE bond too long: %ld %g A FENE bond has stretched dangerously far. It's interaction strength will be truncated to attempt to prevent the bond from blowing up. +U: FENE bond too long: %ld %d %d %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. + */ diff --git a/src/MOLECULE/bond_fene_expand.h b/src/MOLECULE/bond_fene_expand.h index 0d2f535cb8..d43a359645 100644 --- a/src/MOLECULE/bond_fene_expand.h +++ b/src/MOLECULE/bond_fene_expand.h @@ -52,10 +52,9 @@ class BondFENEExpand : public Bond { /* ERROR/WARNING messages: -W: FENE bond too long: %ld %d %d %g +W: FENE bond too long: %ld %g -A FENE bond has stretched dangerously far. It's interaction strength -will be truncated to attempt to prevent the bond from blowing up. +UNDOCUMENTED E: Bad FENE bond @@ -75,4 +74,9 @@ W: FENE bond too long: %ld %g A FENE bond has stretched dangerously far. It's interaction strength will be truncated to attempt to prevent the bond from blowing up. +U: FENE bond too long: %ld %d %d %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. + */ diff --git a/src/MOLECULE/bond_quartic.h b/src/MOLECULE/bond_quartic.h index 2322c8e391..5260343062 100644 --- a/src/MOLECULE/bond_quartic.h +++ b/src/MOLECULE/bond_quartic.h @@ -66,6 +66,10 @@ 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 cannot be used with atom style template + +UNDOCUMENTED + 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 813f7b6c8b..91d78461d1 100644 --- a/src/MOLECULE/bond_table.h +++ b/src/MOLECULE/bond_table.h @@ -103,7 +103,8 @@ 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. +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. E: Did not find keyword in table file diff --git a/src/MOLECULE/dihedral_charmm.h b/src/MOLECULE/dihedral_charmm.h index a35d342145..7c57880606 100644 --- a/src/MOLECULE/dihedral_charmm.h +++ b/src/MOLECULE/dihedral_charmm.h @@ -52,10 +52,9 @@ class DihedralCharmm : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for dihedral coefficients @@ -74,4 +73,9 @@ 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. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/dihedral_harmonic.h b/src/MOLECULE/dihedral_harmonic.h index 40ebdf26a0..70aeb36afd 100644 --- a/src/MOLECULE/dihedral_harmonic.h +++ b/src/MOLECULE/dihedral_harmonic.h @@ -49,10 +49,9 @@ class DihedralHarmonic : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for dihedral coefficients @@ -66,4 +65,9 @@ E: Incorrect multiplicity arg for dihedral coefficients Self-explanatory. Check the input script or data file. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/dihedral_helix.h b/src/MOLECULE/dihedral_helix.h index c9cd014c56..3068400ff3 100644 --- a/src/MOLECULE/dihedral_helix.h +++ b/src/MOLECULE/dihedral_helix.h @@ -47,13 +47,17 @@ class DihedralHelix : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for dihedral coefficients Self-explanatory. Check the input script or data file. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/dihedral_multi_harmonic.h b/src/MOLECULE/dihedral_multi_harmonic.h index b77f85ddff..aedf4b626e 100644 --- a/src/MOLECULE/dihedral_multi_harmonic.h +++ b/src/MOLECULE/dihedral_multi_harmonic.h @@ -47,13 +47,17 @@ class DihedralMultiHarmonic : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for dihedral coefficients Self-explanatory. Check the input script or data file. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/dihedral_opls.h b/src/MOLECULE/dihedral_opls.h index 238a67cf3c..b20034f385 100644 --- a/src/MOLECULE/dihedral_opls.h +++ b/src/MOLECULE/dihedral_opls.h @@ -48,13 +48,17 @@ class DihedralOPLS : public Dihedral { /* ERROR/WARNING messages: -W: Dihedral problem: %d %ld %d %d %d %d +W: Dihedral problem: %d %ld -Conformation of the 4 listed dihedral atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for dihedral coefficients Self-explanatory. Check the input script or data file. +U: Dihedral problem: %d %ld %d %d %d %d + +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h index 7717fe7b64..54a2a0a7af 100644 --- a/src/MOLECULE/improper_cvff.h +++ b/src/MOLECULE/improper_cvff.h @@ -49,13 +49,17 @@ class ImproperCvff : public Improper { /* ERROR/WARNING messages: -W: Improper problem: %d %ld %d %d %d %d +W: Improper problem: %d %ld -Conformation of the 4 listed improper atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. +U: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/improper_harmonic.h b/src/MOLECULE/improper_harmonic.h index 16e9418fc4..f1f382829b 100644 --- a/src/MOLECULE/improper_harmonic.h +++ b/src/MOLECULE/improper_harmonic.h @@ -48,13 +48,17 @@ class ImproperHarmonic : public Improper { /* ERROR/WARNING messages: -W: Improper problem: %d %ld %d %d %d %d +W: Improper problem: %d %ld -Conformation of the 4 listed improper atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. +U: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/improper_umbrella.h b/src/MOLECULE/improper_umbrella.h index 94820e6339..2425ff63ae 100644 --- a/src/MOLECULE/improper_umbrella.h +++ b/src/MOLECULE/improper_umbrella.h @@ -47,13 +47,17 @@ class ImproperUmbrella : public Improper { /* ERROR/WARNING messages: -W: Improper problem: %d %ld %d %d %d %d +W: Improper problem: %d %ld -Conformation of the 4 listed improper atoms is extreme; you may want -to check your simulation geometry. +UNDOCUMENTED E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. +U: Improper problem: %d %ld %d %d %d %d + +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. + */ diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.h b/src/MOLECULE/pair_lj_cut_tip4p_cut.h index a31f32597c..354027769c 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.h +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.h @@ -71,19 +71,23 @@ class PairLJCutTIP4PCut : public Pair { E: TIP4P hydrogen is missing -UNDOCUMENTED +The TIP4P pairwise computation failed to find the correct H atom +within a water molecule. E: TIP4P hydrogen has incorrect atom type -UNDOCUMENTED +The TIP4P pairwise computation found an H atom whose type does not +agree with the specified H type. E: Illegal ... command -UNDOCUMENTED +Self-explanatory. Check the input script syntax and compare 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 -UNDOCUMENTED +Self-explanatory. Check the input script or data file. E: Pair style lj/cut/tip4p/cut requires atom IDs @@ -99,11 +103,13 @@ UNDOCUMENTED E: Must use a bond style with TIP4P potential -UNDOCUMENTED +TIP4P potentials assume bond lengths in water are constrained +by a fix shake command. E: Must use an angle style with TIP4P potential -UNDOCUMENTED +TIP4P potentials assume angles in water are constrained by a fix shake +command. E: Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut diff --git a/src/MOLECULE/pair_tip4p_cut.h b/src/MOLECULE/pair_tip4p_cut.h index c603ff659e..c20d856aa3 100644 --- a/src/MOLECULE/pair_tip4p_cut.h +++ b/src/MOLECULE/pair_tip4p_cut.h @@ -66,19 +66,23 @@ class PairTIP4PCut : public Pair { E: TIP4P hydrogen is missing -UNDOCUMENTED +The TIP4P pairwise computation failed to find the correct H atom +within a water molecule. E: TIP4P hydrogen has incorrect atom type -UNDOCUMENTED +The TIP4P pairwise computation found an H atom whose type does not +agree with the specified H type. E: Illegal ... command -UNDOCUMENTED +Self-explanatory. Check the input script syntax and compare 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 -UNDOCUMENTED +Self-explanatory. Check the input script or data file. E: Pair style tip4p/cut requires atom IDs @@ -94,10 +98,12 @@ UNDOCUMENTED E: Must use a bond style with TIP4P potential -UNDOCUMENTED +TIP4P potentials assume bond lengths in water are constrained +by a fix shake command. E: Must use an angle style with TIP4P potential -UNDOCUMENTED +TIP4P potentials assume angles in water are constrained by a fix shake +command. */ diff --git a/src/MPIIO/dump_atom_mpiio.h b/src/MPIIO/dump_atom_mpiio.h index aad196dae0..9d27dcf944 100644 --- a/src/MPIIO/dump_atom_mpiio.h +++ b/src/MPIIO/dump_atom_mpiio.h @@ -73,3 +73,16 @@ class DumpAtomMPIIO : public DumpAtom { #endif #endif + +/* ERROR/WARNING messages: + +E: Cannot open dump file %s + +UNDOCUMENTED + +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. + +*/ diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h index 1e4c6de667..22d288ff16 100644 --- a/src/MPIIO/dump_custom_mpiio.h +++ b/src/MPIIO/dump_custom_mpiio.h @@ -67,3 +67,24 @@ class DumpCustomMPIIO : public DumpCustom { #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/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h index 281bf0b999..a98d9b8c5c 100644 --- a/src/MPIIO/dump_xyz_mpiio.h +++ b/src/MPIIO/dump_xyz_mpiio.h @@ -61,3 +61,168 @@ class DumpXYZMPIIO : public DumpXYZ { #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: Dump_modify format string is too short + +There are more fields to be dumped in a line of output than +your format string specifies. + +E: Could not find dump custom compute ID + +The compute ID needed by dump custom to compute a per-atom quantity +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: \n + +UNDOCUMENTED + +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. + +U: Dump custom compute does not calculate per-atom array + +Self-explanatory. + +*/ diff --git a/src/MPIIO/restart_mpiio.h b/src/MPIIO/restart_mpiio.h index ed4354effd..c7cff9e6f3 100644 --- a/src/MPIIO/restart_mpiio.h +++ b/src/MPIIO/restart_mpiio.h @@ -38,3 +38,31 @@ class RestartMPIIO : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Cannot open restart file for reading - mpi error: %s\n + +UNDOCUMENTED + +E: Cannot open restart file for writing - mpi error: %s\n + +UNDOCUMENTED + +E: Cannot set restart file size - mpi error: %s\n + +UNDOCUMENTED + +E: Cannot write to restart file - mpi error: %s\n + +UNDOCUMENTED + +E: Cannot read from restart file - mpi error: %s\n + +UNDOCUMENTED + +E: Cannot close restart file - mpi error: %s\n + +UNDOCUMENTED + +*/ diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index d1ab764134..6db2a8e135 100644 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -78,10 +78,6 @@ 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. @@ -90,4 +86,8 @@ E: Invalid mass value Self-explanatory. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/PERI/pair_peri_pmb.h b/src/PERI/pair_peri_pmb.h index 44e0fc8ea7..a9bbb400e4 100644 --- a/src/PERI/pair_peri_pmb.h +++ b/src/PERI/pair_peri_pmb.h @@ -83,10 +83,6 @@ 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. @@ -95,4 +91,8 @@ E: Fix peri neigh does not exist Somehow a fix that the pair style defines has been deleted. +U: Pair peri requires a lattice be defined + +Use the lattice command for this purpose. + */ diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp index 4b9bea1ca3..7f07accc57 100644 --- a/src/POEMS/fix_poems.cpp +++ b/src/POEMS/fix_poems.cpp @@ -94,7 +94,6 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) : int mapflag = 0; if (atom->map_style == 0) { mapflag = 1; - atom->map_style = 1; atom->map_init(); atom->map_set(); } diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h index 485cb800fd..c94227f24a 100644 --- a/src/POEMS/fix_poems.h +++ b/src/POEMS/fix_poems.h @@ -130,6 +130,10 @@ E: Must use a molecular atom style with fix poems molecule Self-explanatory. +E: Too many molecules for fix poems + +UNDOCUMENTED + E: No rigid bodies defined The fix specification did not end up defining any rigid bodies. diff --git a/src/REPLICA/neb.h b/src/REPLICA/neb.h index 93b600397a..a5c0a8b55b 100644 --- a/src/REPLICA/neb.h +++ b/src/REPLICA/neb.h @@ -108,9 +108,17 @@ E: Too many timesteps The cummulative timesteps must fit in a 64-bit integer. -E: Incorrect format in NEB coordinate file +E: Unexpected end of neb file -Self-explanatory. +UNDOCUMENTED + +E: Incorrect atom format in neb file + +UNDOCUMENTED + +E: Invalid atom IDs in neb file + +UNDOCUMENTED E: Cannot open gzipped file @@ -123,4 +131,8 @@ 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: Incorrect format in NEB coordinate file + +Self-explanatory. + */ diff --git a/src/REPLICA/prd.h b/src/REPLICA/prd.h index 5f8e833235..9480537cbc 100644 --- a/src/REPLICA/prd.h +++ b/src/REPLICA/prd.h @@ -121,7 +121,7 @@ after the PRD simulation. E: Too many timesteps -The cumulative timesteps must fit in a 64-bit integer. +The cummulative timesteps must fit in a 64-bit integer. E: Cannot use PRD with a changing box diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index d2dacfd336..2174545bcb 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -75,4 +75,8 @@ W: No Kspace calculation with verlet/split The 2nd partition performs a kspace calculation so the kspace_style command must be used. +E: Verlet/split does not yet support TIP4P + +UNDOCUMENTED + */ diff --git a/src/RIGID/compute_erotate_rigid.h b/src/RIGID/compute_erotate_rigid.h index 34d087944d..7923963ff3 100644 --- a/src/RIGID/compute_erotate_rigid.h +++ b/src/RIGID/compute_erotate_rigid.h @@ -49,7 +49,15 @@ Self-explanatory. Check the input script syntax and compare 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 +E: Fix ID for compute erotate/rigid does not exist + +UNDOCUMENTED + +E: Compute ke/rigid with non-rigid fix-ID + +UNDOCUMENTED + +U: Compute erotate/sphere requires atom style sphere Self-explanatory. diff --git a/src/RIGID/compute_ke_rigid.h b/src/RIGID/compute_ke_rigid.h index 0331058230..5175e736c4 100644 --- a/src/RIGID/compute_ke_rigid.h +++ b/src/RIGID/compute_ke_rigid.h @@ -49,4 +49,12 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +E: Fix ID for compute ke/rigid does not exist + +UNDOCUMENTED + +E: Compute ke/rigid with non-rigid fix-ID + +UNDOCUMENTED + */ diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h index 7d64b1556c..bc6a256550 100644 --- a/src/RIGID/fix_rigid.h +++ b/src/RIGID/fix_rigid.h @@ -158,6 +158,10 @@ E: Fix rigid molecule requires atom attribute molecule Self-explanatory. +E: Too many molecules for fix rigid + +UNDOCUMENTED + E: Could not find fix rigid group ID A group ID used in the fix rigid command does not exist. @@ -235,6 +239,10 @@ E: Unexpected end of fix rigid file A read operation from the file failed. +E: Fix rigid file has no lines + +UNDOCUMENTED + E: Incorrect rigid body format in fix rigid file The number of fields per line is not what expected. @@ -244,4 +252,8 @@ E: Invalid rigid body ID in fix rigid file The ID does not match the number or an existing ID of rigid bodies that are defined by the fix rigid command. +E: Cannot open fix rigid restart file %s + +UNDOCUMENTED + */ diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index 3709c50f71..0471a77850 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -197,17 +197,33 @@ Self-explanatory. Check the input script syntax and compare 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/small langevin period must be > 0.0 - -Self-explanatory. - E: Fix rigid/small requires atom attribute molecule Self-explanatory. -E: No rigid bodies defined +E: Fix rigid/small requires an atom map, see atom_modify -The fix specification did not end up defining any rigid bodies. +UNDOCUMENTED + +E: Fix rigid/small langevin period must be > 0.0 + +Self-explanatory. + +E: Molecule template ID for fix rigid/small does not exist + +UNDOCUMENTED + +W: Molecule template for fix rigid/small has multiple molecules + +UNDOCUMENTED + +E: Fix rigid/small molecule must have coordinates + +UNDOCUMENTED + +E: Fix rigid/small molecule must have atom types + +UNDOCUMENTED W: More than one fix rigid @@ -243,7 +259,39 @@ E: Fix rigid: Bad principal moments The principal moments of inertia computed for a rigid body are not within the required tolerances. -E: Rigid body atoms %d %d missing on proc %d at step %ld +E: Cannot open fix rigid/small infile %s + +UNDOCUMENTED + +E: Unexpected end of fix rigid/small file + +UNDOCUMENTED + +E: Fix rigid file has no lines + +UNDOCUMENTED + +E: Incorrect rigid body format in fix rigid/small file + +UNDOCUMENTED + +E: Invalid rigid body ID in fix rigid/small file + +UNDOCUMENTED + +E: Cannot open fix rigid restart file %s + +UNDOCUMENTED + +E: Rigid body atoms missing on proc %d at step %ld + +UNDOCUMENTED + +U: No rigid bodies defined + +The fix specification did not end up defining any rigid bodies. + +U: Rigid body atoms %d %d missing on proc %d at step %ld This means that an atom cannot find the atom that owns the rigid body it is part of, or vice versa. The solution is to use the communicate diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index c7f067f01a..8422380eba 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -165,6 +165,18 @@ E: Too many masses for fix shake The fix shake command cannot list more masses than there are atom types. +E: Molecule template ID for fix shake does not exist + +UNDOCUMENTED + +W: Molecule template for fix shake has multiple molecules + +UNDOCUMENTED + +E: Fix shake molecule template must have shake info + +UNDOCUMENTED + E: More than one fix shake Only one fix shake can be defined. @@ -193,23 +205,17 @@ 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 +E: Shake atoms missing on proc %d at step %ld -The 2 atoms in a single shake cluster specified by the fix shake -command are not all accessible to a processor. This probably means -an atom has moved too far. +UNDOCUMENTED -E: Shake atoms %d %d %d missing on proc %d at step %ld +E: Shake atoms missing on proc %d at step %ld -The 3 atoms in a single shake cluster specified by the fix shake -command are not all accessible to a processor. This probably means -an atom has moved too far. +UNDOCUMENTED -E: Shake atoms %d %d %d %d missing on proc %d at step %ld +E: Shake atoms missing on proc %d at step %ld -The 4 atoms in a single shake cluster specified by the fix shake -command are not all accessible to a processor. This probably means -an atom has moved too far. +UNDOCUMENTED E: Did not find fix shake partner info @@ -239,4 +245,22 @@ 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. +U: Shake atoms %d %d missing on proc %d at step %ld + +The 2 atoms in a single shake cluster specified by the fix shake +command are not all accessible to a processor. This probably means +an atom has moved too far. + +U: Shake atoms %d %d %d missing on proc %d at step %ld + +The 3 atoms in a single shake cluster specified by the fix shake +command are not all accessible to a processor. This probably means +an atom has moved too far. + +U: Shake atoms %d %d %d %d missing on proc %d at step %ld + +The 4 atoms in a single shake cluster specified by the fix shake +command are not all accessible to a processor. This probably means +an atom has moved too far. + */ diff --git a/src/SHOCK/fix_append_atoms.h b/src/SHOCK/fix_append_atoms.h index e9e863dea0..2b6decaca3 100644 --- a/src/SHOCK/fix_append_atoms.h +++ b/src/SHOCK/fix_append_atoms.h @@ -100,6 +100,10 @@ E: Fix ID for fix ave/spatial does not exist Self-explanatory. +E: Too many total atoms + +See the setting for bigint in the src/lmptype.h file. + U: Use of fix append/atoms with undefined lattice A lattice must be defined before using this fix. diff --git a/src/SRD/fix_srd.h b/src/SRD/fix_srd.h index 3b1f3feca1..548a7be86d 100644 --- a/src/SRD/fix_srd.h +++ b/src/SRD/fix_srd.h @@ -335,17 +335,15 @@ 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 +E: SRD particle started inside big particle on step %ld bounce %d -See the inside keyword if you want this message to be an error vs -warning. +UNDOCUMENTED -W: SRD particle %d started inside big particle %d on step %ld bounce %d +W: SRD particle started inside big particle on step %ld bounce %d -See the inside keyword if you want this message to be an error vs -warning. +UNDOCUMENTED -W: SRD particle %d started inside big particle %d on step %ld bounce %d +W: SRD particle started inside big particle on step %ld bounce %d UNDOCUMENTED @@ -421,4 +419,14 @@ W: Fix srd particles may move > big particle diameter This may cause accuracy problems. +U: SRD particle %d started inside big particle %d on step %ld bounce %d + +See the inside keyword if you want this message to be an error vs +warning. + +U: SRD particle %d started inside big particle %d on step %ld bounce %d + +See the inside keyword if you want this message to be an error vs +warning. + */ diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index 58779431ed..ba96d7b211 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -646,8 +646,8 @@ int FixQEqReax::CG( double *b, double *x ) if (i >= imax && comm->me == 0) { char str[128]; - sprintf(str,"Fix qeq/reax CG convergence failed after %d iterations at " - BIGINT_FORMAT " step",i,update->ntimestep); + sprintf(str,"Fix qeq/reax CG convergence failed after %d iterations " + "at " BIGINT_FORMAT " step",i,update->ntimestep); error->warning(FLERR,str); } diff --git a/src/USER-REAXC/reaxc_io_tools.cpp b/src/USER-REAXC/reaxc_io_tools.cpp index 7d3e9d52a2..b05a3fb8db 100644 --- a/src/USER-REAXC/reaxc_io_tools.cpp +++ b/src/USER-REAXC/reaxc_io_tools.cpp @@ -684,7 +684,7 @@ void Print_Native_GCells( reax_system *system ) fprintf( f, "\tatom list start: %d, end: %d\n\t", gc->str, gc->end ); for( l = gc->str; l < gc->end; ++l ) - fprintf( f, BIGINT_FORMAT, system->my_atoms[l].orig_id ); + fprintf( f, TAGINT_FORMAT, system->my_atoms[l].orig_id ); fprintf( f, "\n" ); } @@ -721,7 +721,7 @@ void Print_All_GCells( reax_system *system ) fprintf( f, "\tatom list start: %d, end: %d\n\t", gc->str, gc->end ); for( l = gc->str; l < gc->end; ++l ) - fprintf( f, BIGINT_FORMAT, system->my_atoms[l].orig_id ); + fprintf( f, TAGINT_FORMAT, system->my_atoms[l].orig_id ); fprintf( f, "\n" ); } diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h index 24f89cfabb..b4df182caf 100644 --- a/src/VORONOI/compute_voronoi_atom.h +++ b/src/VORONOI/compute_voronoi_atom.h @@ -56,18 +56,50 @@ class ComputeVoronoi : public Compute { /* ERROR/WARNING messages: +E: Missing atom style variable for radical voronoi tesselation radius. + +UNDOCUMENTED + +E: Missing group name after keyword 'surface'. + +UNDOCUMENTED + +E: Could not find compute/voronoi surface group ID + +UNDOCUMENTED + +E: Missing maximum edge count after keyword 'edge_histo'. + +UNDOCUMENTED + +E: Missing minimum face area after keyword 'face_threshold'. + +UNDOCUMENTED + +E: Missing minimum edge length after keyword 'edge_threshold'. + +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: Compute voronoi/atom not allowed for triclinic boxes - -This is a current restriction of this command. - W: More than one compute voronoi/atom command It is not efficient to use compute voronoi/atom more than once. +E: Variable name for voronoi radius set does not exist + +UNDOCUMENTED + +E: Variable for voronoi radius is not atom style + +UNDOCUMENTED + +U: Compute voronoi/atom not allowed for triclinic boxes + +This is a current restriction of this command. + */ diff --git a/src/XTC/xdr_compat.h b/src/XTC/xdr_compat.h index d51663a793..89d5ad36cf 100644 --- a/src/XTC/xdr_compat.h +++ b/src/XTC/xdr_compat.h @@ -223,3 +223,92 @@ extern void xdr_free (xdrproc_t __proc, char *__objp); #endif /* XDR_COMPAT_H */ + +/* 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. + +W: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions + +UNDOCUMENTED + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style requres a KSpace style + +UNDOCUMENTED + +E: Pair style does not support pair_write + +The pair style does not have a single() function, so it can +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/atom.cpp b/src/atom.cpp index 86ae09bdf5..98d199a013 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -292,6 +292,7 @@ void Atom::settings(Atom *old) { tag_enable = old->tag_enable; map_user = old->map_user; + map_style = old->map_style; } /* ---------------------------------------------------------------------- @@ -342,11 +343,14 @@ void Atom::create_avec(const char *style, int narg, char **arg, char *suffix) strcpy(atom_style,style); } - // if molecular system, atom IDs must be defined + // if molecular system: + // atom IDs must be defined + // force atom map to be created, style will reset by map_init() molecular = avec->molecular; if (molecular && tag_enable == 0) error->all(FLERR,"Atom IDs must be used for molecular systems"); + if (molecular) map_style = 1; } /* ---------------------------------------------------------------------- @@ -471,6 +475,7 @@ void Atom::modify_params(int narg, char **arg) if (strcmp(arg[iarg+1],"array") == 0) map_user = 1; else if (strcmp(arg[iarg+1],"hash") == 0) map_user = 2; else error->all(FLERR,"Illegal atom_modify command"); + map_style = map_user; iarg += 2; } else if (strcmp(arg[iarg],"first") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal atom_modify command"); @@ -1352,38 +1357,44 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, // add bond topology info // for molecular atom styles, but not atom style template - if (avec->bonds_allow) num_bond[ilocal] = onemol->num_bond[iatom]; - for (int i = 0; i < num_bond[ilocal]; i++) { - bond_type[ilocal][i] = onemol->bond_type[iatom][i]; - bond_atom[ilocal][i] = onemol->bond_atom[iatom][i] + offset; + if (avec->bonds_allow) { + num_bond[ilocal] = onemol->num_bond[iatom]; + for (int i = 0; i < num_bond[ilocal]; i++) { + bond_type[ilocal][i] = onemol->bond_type[iatom][i]; + bond_atom[ilocal][i] = onemol->bond_atom[iatom][i] + offset; + } } - if (avec->angles_allow) num_angle[ilocal] = onemol->num_angle[iatom]; - for (int i = 0; i < num_angle[ilocal]; i++) { - angle_type[ilocal][i] = onemol->angle_type[iatom][i]; - angle_atom1[ilocal][i] = onemol->angle_atom1[iatom][i] + offset; - angle_atom2[ilocal][i] = onemol->angle_atom2[iatom][i] + offset; - angle_atom3[ilocal][i] = onemol->angle_atom3[iatom][i] + offset; + if (avec->angles_allow) { + num_angle[ilocal] = onemol->num_angle[iatom]; + for (int i = 0; i < num_angle[ilocal]; i++) { + angle_type[ilocal][i] = onemol->angle_type[iatom][i]; + angle_atom1[ilocal][i] = onemol->angle_atom1[iatom][i] + offset; + angle_atom2[ilocal][i] = onemol->angle_atom2[iatom][i] + offset; + angle_atom3[ilocal][i] = onemol->angle_atom3[iatom][i] + offset; + } } - if (avec->dihedrals_allow) + if (avec->dihedrals_allow) { num_dihedral[ilocal] = onemol->num_dihedral[iatom]; - for (int i = 0; i < num_dihedral[ilocal]; i++) { - dihedral_type[ilocal][i] = onemol->dihedral_type[iatom][i]; - dihedral_atom1[ilocal][i] = onemol->dihedral_atom1[iatom][i] + offset; - dihedral_atom2[ilocal][i] = onemol->dihedral_atom2[iatom][i] + offset; - dihedral_atom3[ilocal][i] = onemol->dihedral_atom3[iatom][i] + offset; - dihedral_atom4[ilocal][i] = onemol->dihedral_atom4[iatom][i] + offset; + for (int i = 0; i < num_dihedral[ilocal]; i++) { + dihedral_type[ilocal][i] = onemol->dihedral_type[iatom][i]; + dihedral_atom1[ilocal][i] = onemol->dihedral_atom1[iatom][i] + offset; + dihedral_atom2[ilocal][i] = onemol->dihedral_atom2[iatom][i] + offset; + dihedral_atom3[ilocal][i] = onemol->dihedral_atom3[iatom][i] + offset; + dihedral_atom4[ilocal][i] = onemol->dihedral_atom4[iatom][i] + offset; + } } - if (avec->impropers_allow) + if (avec->impropers_allow) { num_improper[ilocal] = onemol->num_improper[iatom]; - for (int i = 0; i < num_improper[ilocal]; i++) { - improper_type[ilocal][i] = onemol->improper_type[iatom][i]; - improper_atom1[ilocal][i] = onemol->improper_atom1[iatom][i] + offset; - improper_atom2[ilocal][i] = onemol->improper_atom2[iatom][i] + offset; - improper_atom3[ilocal][i] = onemol->improper_atom3[iatom][i] + offset; - improper_atom4[ilocal][i] = onemol->improper_atom4[iatom][i] + offset; + for (int i = 0; i < num_improper[ilocal]; i++) { + improper_type[ilocal][i] = onemol->improper_type[iatom][i]; + improper_atom1[ilocal][i] = onemol->improper_atom1[iatom][i] + offset; + improper_atom2[ilocal][i] = onemol->improper_atom2[iatom][i] + offset; + improper_atom3[ilocal][i] = onemol->improper_atom3[iatom][i] + offset; + improper_atom4[ilocal][i] = onemol->improper_atom4[iatom][i] + offset; + } } if (onemol->specialflag) { diff --git a/src/atom.h b/src/atom.h index cc044f18d9..a523ef9c32 100644 --- a/src/atom.h +++ b/src/atom.h @@ -281,6 +281,10 @@ class Atom : protected Pointers { /* ERROR/WARNING messages: +E: Atom IDs must be used for molecular systems + +UNDOCUMENTED + E: Invalid atom style The choice of atom style is unknown. @@ -295,6 +299,10 @@ 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: Atom_modify id command after simulation box is defined + +UNDOCUMENTED + E: Atom_modify map command after simulation box is defined The atom_modify map command cannot be used after a read_data, @@ -304,6 +312,26 @@ E: Atom_modify sort and first options cannot be used together Self-explanatory. +E: Atom ID is negative + +UNDOCUMENTED + +E: Atom ID is too big + +UNDOCUMENTED + +E: Atom ID is zero + +UNDOCUMENTED + +E: Not all atom IDs are 0 + +UNDOCUMENTED + +E: New atom IDs exceed maximum allowed ID + +UNDOCUMENTED + E: Incorrect atom format in data file Number of values per atom line in the data file is not consistent with @@ -319,21 +347,6 @@ 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 - -See the read_data doc page for a description of how various kinds of -bonus data must be formatted for certain atom styles. - -E: Invalid atom ID in Bonus section of data file - -Atom IDs must be positive integers and within range of defined -atoms. - -E: Invalid atom ID in Bodies section of data file - -Atom IDs must be positive integers and within range of defined -atoms. - E: Invalid atom ID in Bonds section of data file Atom IDs must be positive integers and within range of defined @@ -374,6 +387,21 @@ E: Invalid improper type in Impropers section of data file Improper type must be positive integer and within range of specified improper types. +E: Incorrect bonus data format in data file + +See the read_data doc page for a description of how various kinds of +bonus data must be formatted for certain atom styles. + +E: Invalid atom ID in Bonus section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + +E: Invalid atom ID in Bodies section of data file + +Atom IDs must be positive integers and within range of defined +atoms. + E: Cannot set mass for this atom style This atom style does not support mass settings for each atom type. @@ -399,6 +427,10 @@ 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: Reuse of molecule template ID + +UNDOCUMENTED + E: Atom sort did not operate correctly This is an internal LAMMPS error. Please report it to the diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index 3dd2cd38b2..4cce52e0ff 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -71,12 +71,12 @@ 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. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index 023208d24c..5bcf3d4e52 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -131,10 +131,6 @@ 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. @@ -147,4 +143,8 @@ E: Assigning body parameters to non-body atom Self-explanatory. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_charge.h b/src/atom_vec_charge.h index 9c634eba36..15ed2c4b1f 100644 --- a/src/atom_vec_charge.h +++ b/src/atom_vec_charge.h @@ -77,12 +77,12 @@ 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. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index 306b9eca1e..1e9d576cd7 100644 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -110,10 +110,6 @@ 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. @@ -130,4 +126,8 @@ E: Invalid shape in Ellipsoids section of data file Self-explanatory. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index 93abac8728..a004831586 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -93,17 +93,21 @@ E: Atom style hybrid cannot use same atom style twice Self-explanatory. +E: Cannot mix molecular and molecule template atom styles + +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. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index 3867b9ab56..79a37f2375 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -116,10 +116,6 @@ 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. @@ -137,4 +133,8 @@ E: Inconsistent line segment in data file The end points of the line segment are not equal distances from the center point which is the atom coordinate. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index 2b0d056dd8..5f939507b2 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -90,10 +90,6 @@ 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. @@ -106,4 +102,8 @@ E: Invalid density in Atoms section of data file Density value cannot be <= 0.0. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index 10f025d869..ef5790d55b 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -117,10 +117,6 @@ 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. @@ -147,4 +143,8 @@ E: Insufficient Jacobi rotations for triangle The calculation of the intertia tensor of the triangle failed. This should not happen if it is a reasonably shaped triangle. +U: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + */ diff --git a/src/citeme.h b/src/citeme.h index 625387000b..860e69ecf3 100644 --- a/src/citeme.h +++ b/src/citeme.h @@ -38,5 +38,8 @@ class CiteMe : protected Pointers { /* ERROR/WARNING messages: +E: Could not open log.cite file + +UNDOCUMENTED */ diff --git a/src/compute.h b/src/compute.h index 31b2e0dddc..00eb5cc0f6 100644 --- a/src/compute.h +++ b/src/compute.h @@ -170,6 +170,10 @@ The group used in a compute command that operates on moleclues includes atoms with no molecule ID. This is probably not what you want. +E: Too many molecules for compute + +UNDOCUMENTED + W: One or more compute molecules has atoms not in group The group used in a compute command that operates on moleclues does diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index 42654a0875..1702cce93d 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -142,6 +142,14 @@ E: Compute property/atom for atom property that isn't allocated Self-explanatory. +E: Compute property/atom floating point vector does not exist + +UNDOCUMENTED + +E: Compute property/atom integer vector does not exist + +UNDOCUMENTED + 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 343e069984..37b4eb993b 100644 --- a/src/compute_property_local.h +++ b/src/compute_property_local.h @@ -105,6 +105,10 @@ E: Invalid keyword in compute property/local command Self-explanatory. +E: Compute property/local does not (yet) work with atom_style template + +UNDOCUMENTED + E: Compute property/local for property that isn't allocated Self-explanatory. diff --git a/src/compute_vacf.h b/src/compute_vacf.h index 6d4399ad63..601fd69d9e 100644 --- a/src/compute_vacf.h +++ b/src/compute_vacf.h @@ -50,7 +50,11 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Could not find compute msd fix ID +E: Could not find compute vacf fix ID + +UNDOCUMENTED + +U: Could not find compute msd fix ID Self-explanatory. diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp index 7a24c5eb09..351d3656b1 100644 --- a/src/create_atoms.cpp +++ b/src/create_atoms.cpp @@ -270,10 +270,10 @@ void CreateAtoms::command(int narg, char **arg) if (atom->tag_enable) atom->tag_extend(); atom->tag_check(); - // if molecular system or user-requested, create global mapping of atoms + // create global mapping of atoms // zero nghost in case are adding new atoms to existing atoms - if (atom->molecular || atom->map_user) { + if (atom->map_style) { atom->nghost = 0; atom->map_init(); atom->map_set(); diff --git a/src/create_atoms.h b/src/create_atoms.h index 536be02b7d..66ce5771d8 100644 --- a/src/create_atoms.h +++ b/src/create_atoms.h @@ -71,11 +71,6 @@ 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: 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. @@ -84,6 +79,35 @@ E: Invalid basis setting in create_atoms command UNDOCUMENTED +E: Molecule template ID for create_atoms does not exist + +UNDOCUMENTED + +W: Molecule template for create_atoms has multiple molecules + +UNDOCUMENTED + +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 molecule must have coordinates + +UNDOCUMENTED + +E: Create_atoms molecule must have atom types + +UNDOCUMENTED + +E: Invalid atom type in create_atoms mol command + +UNDOCUMENTED + +E: Create_atoms molecule has atom IDs, but system does not + +UNDOCUMENTED + E: Cannot create atoms with undefined lattice Must use the lattice command before using the create_atoms diff --git a/src/create_box.h b/src/create_box.h index 07acb3d3d7..891bce9f4e 100644 --- a/src/create_box.h +++ b/src/create_box.h @@ -37,29 +37,61 @@ class CreateBox : protected Pointers { /* ERROR/WARNING messages: +E: Dump file MPI-IO output not allowed with '%' in filename + +UNDOCUMENTED + +E: Cannot dump sort when multiple procs write the dump file + +UNDOCUMENTED + +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: Too much buffered per-proc info for dump + +UNDOCUMENTED + +E: Cannot open gzipped file + +LAMMPS was compiled without support for reading and writing gzipped +files through a pipeline to the gzip program with -DLAMMPS_GZIP. + +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. -E: Cannot create_box after simulation box is defined +E: Dump_modify buffer yes not allowed for this style -The create_box command cannot be used after a read_data, read_restart, -or create_box command. +UNDOCUMENTED -E: Cannot run 2d simulation with nonperiodic Z dimension +E: Cannot use dump_modify fileper without % in dump file name -Use the boundary command to make the z dimension periodic in order to -run a 2d simulation. +UNDOCUMENTED -E: Create_box region ID does not exist +E: Cannot use dump_modify nfile without % in dump file name -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. +UNDOCUMENTED */ diff --git a/src/domain.h b/src/domain.h index 1d99c36566..9a9743f3f9 100644 --- a/src/domain.h +++ b/src/domain.h @@ -200,12 +200,20 @@ inconsistent image flags will not cause problems for dynamics or most LAMMPS simulations. However they can cause problems when such atoms are used with the fix rigid or replicate commands. +W: Bond atoms missing in image check + +UNDOCUMENTED + E: Bond atom missing in box size check The 2nd atoms needed to compute a particular bond is missing on this processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away. +W: Bond atoms missing in box size check + +UNDOCUMENTED + W: Bond/angle/dihedral extent > half of periodic box length This is a restriction because LAMMPS can be confused about which image diff --git a/src/dump.h b/src/dump.h index 1c8017ee9a..52f7fd5398 100644 --- a/src/dump.h +++ b/src/dump.h @@ -134,6 +134,10 @@ class Dump : protected Pointers { /* ERROR/WARNING messages: +E: Dump file MPI-IO output not allowed with '%' in filename + +UNDOCUMENTED + E: Cannot dump sort when multiple procs write the dump file UNDOCUMENTED @@ -155,6 +159,10 @@ 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: Too much buffered per-proc info for dump + +UNDOCUMENTED + E: Cannot open gzipped file LAMMPS was compiled without support for reading and writing gzipped @@ -162,9 +170,8 @@ files through a pipeline to the gzip program with -DLAMMPS_GZIP. E: Cannot open dump file -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. +The output file for the dump command cannot be opened. Check that the +path and name are correct. E: Illegal ... command @@ -172,6 +179,10 @@ 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: Dump_modify buffer yes not allowed for this style + +UNDOCUMENTED + E: Cannot use dump_modify fileper without % in dump file name UNDOCUMENTED diff --git a/src/dump_cfg.h b/src/dump_cfg.h index 5c86920b83..0f7c664132 100644 --- a/src/dump_cfg.h +++ b/src/dump_cfg.h @@ -51,9 +51,9 @@ class DumpCFG : public DumpCustom { /* ERROR/WARNING messages: -E: Dump cfg arguments must start with 'id type xs ys zs' or 'id type xsu ysu zsu' +E: Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu' -This is a requirement of the CFG output format. +UNDOCUMENTED E: Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu @@ -67,4 +67,8 @@ E: Dump cfg requires one snapshot per file Use the wildcard "*" character in the filename. +U: Dump cfg arguments must start with 'id type xs ys zs' or 'id type xsu ysu zsu' + +This is a requirement of the CFG output format. + */ diff --git a/src/dump_custom.h b/src/dump_custom.h index 687af7bd0d..bf03c715e5 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -240,9 +240,9 @@ E: Dump custom compute does not calculate per-atom vector Self-explanatory. -E: Dump custom compute does not calculate per-atom array +E: \n -Self-explanatory. +UNDOCUMENTED E: Dump custom compute vector is accessed out-of-range @@ -339,4 +339,8 @@ E: Invalid dump_modify threshhold operator Operator keyword used for threshold specification in not recognized. +U: Dump custom compute does not calculate per-atom array + +Self-explanatory. + */ diff --git a/src/dump_image.h b/src/dump_image.h index 9cdcb0e062..b17a2440b4 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -168,6 +168,10 @@ E: Invalid dump image element name The specified element name was not in the standard list of elements. See the dump_modify doc page. +E: Invalid color map min/max values + +UNDOCUMENTED + E: Invalid dump image zoom value Zoom value must be > 0.0. diff --git a/src/dump_movie.h b/src/dump_movie.h index 2cb4d878d9..08258a0de4 100644 --- a/src/dump_movie.h +++ b/src/dump_movie.h @@ -49,9 +49,14 @@ E: Invalid dump movie filename The file produced by dump movie cannot be binary or compressed and must be a single file for a single processor. -E: Cannot generate movie file +E: Support for writing movies not included -LAMMPS was built without the -DLAMMPS_FFMPEG switch in the Makefile +UNDOCUMENTED + +E: Failed to open FFmpeg pipeline to file %s + +The specified file cannot be opened. Check that the path and name are +correct and writable and that the FFmpeg executable can be found and run. E: Illegal ... command @@ -59,15 +64,14 @@ Self-explanatory. Check the input script syntax and compare 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: pipe:: Input/output error +U: Cannot generate movie file + +LAMMPS was built without the -DLAMMPS_FFMPEG switch in the Makefile + +U: pipe:: Input/output error Harmless. This happens when the pipeline to FFmpeg is closed and no more image data is sent to be appended to the movie. FFmpeg will simply terminate and close the movie file. -E: Failed to open FFmpeg pipeline to file %s - -The specified file cannot be opened. Check that the path and name are -correct and writable and that the FFmpeg executable can be found and run. - */ diff --git a/src/fix_ave_spatial.h b/src/fix_ave_spatial.h index 3a42e22d7a..b12d825288 100644 --- a/src/fix_ave_spatial.h +++ b/src/fix_ave_spatial.h @@ -160,11 +160,9 @@ E: Fix ave/spatial for triclinic boxes requires units reduced Self-explanatory. -E: Fix ave/spatial settings invalid with changing box +E: Fix ave/spatial settings invalid with changing box size -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. +UNDOCUMENTED E: Fix for fix ave/spatial not computed at compatible time @@ -176,6 +174,12 @@ E: Fix ave/spatial missed timestep You cannot reset the timestep to a value beyond where the fix expects to next perform averaging. +U: 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. + U: Use of fix ave/spatial with undefined lattice A lattice must be defined to use fix ave/spatial with units = lattice. diff --git a/src/fix_nve_limit.h b/src/fix_nve_limit.h index 5cc1a4cb48..b4e9eb7e1a 100644 --- a/src/fix_nve_limit.h +++ b/src/fix_nve_limit.h @@ -56,4 +56,8 @@ 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. +W: Should not use fix nve/limit with fix shake + +UNDOCUMENTED + */ diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index e8b0d67d71..c3d10ddc21 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -66,4 +66,42 @@ class FixPropertyAtom : public Fix { /* 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 property/atom mol when atom_style already has molecule attribute + +UNDOCUMENTED + +E: Fix property/atom cannot specify mol twice + +UNDOCUMENTED + +E: Fix property/atom q when atom_style already has charge attribute + +UNDOCUMENTED + +E: Fix property/atom cannot specify q twice + +UNDOCUMENTED + +E: Fix property/atom vector name already exists + +UNDOCUMENTED + +E: Atom style was redefined after using fix property/atom + +UNDOCUMENTED + +E: Incorrect %s format in data file + +UNDOCUMENTED + +E: Invalid atom ID in %s section of data file + +UNDOCUMENTED + */ diff --git a/src/fix_restrain.h b/src/fix_restrain.h index 0a5669a7e8..326d60c3e9 100644 --- a/src/fix_restrain.h +++ b/src/fix_restrain.h @@ -86,7 +86,11 @@ The 4 atoms in a restrain dihedral specified by the fix restrain command are not all accessible to a processor. This probably means an atom has moved too far. -W: Restrain problem: %d %ld %d %d %d %d +W: Restrain problem: %d %ld + +UNDOCUMENTED + +U: Restrain problem: %d %ld %d %d %d %d Conformation of the 4 listed dihedral atoms is extreme; you may want to check your simulation geometry. diff --git a/src/fix_shear_history.h b/src/fix_shear_history.h index f4f6f36254..1353793745 100644 --- a/src/fix_shear_history.h +++ b/src/fix_shear_history.h @@ -78,7 +78,11 @@ 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 +E: Shear history overflow, boost neigh_modify one + +UNDOCUMENTED + +U: 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 diff --git a/src/fix_store.h b/src/fix_store.h index a7c9905b43..bdb5176089 100644 --- a/src/fix_store.h +++ b/src/fix_store.h @@ -57,6 +57,8 @@ class FixStore : public Fix { E: Illegal ... command -UNDOCUMENTED +Self-explanatory. Check the input script syntax and compare 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/image.h b/src/image.h index 973eb150a9..58e634c09e 100644 --- a/src/image.h +++ b/src/image.h @@ -177,7 +177,7 @@ E: Invalid image up vector Up vector cannot be (0,0,0). -E: Invalid image color range +U: Invalid image color range The lo value in the range is larger than the hi value. diff --git a/src/input.h b/src/input.h index 3315216872..ad5093e0f9 100644 --- a/src/input.h +++ b/src/input.h @@ -189,6 +189,10 @@ 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: Cannot open print file %s + +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/kspace.h b/src/kspace.h index b8b30a9de9..463144ed3a 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -209,13 +209,17 @@ E: Bad kspace_modify slab parameter Kspace_modify value for the slab/volume keyword must be >= 2.0. -E: Bad kspace_modify kmax/ewald parameter - -Kspace_modify values for the kmax/ewald keyword must be integers > 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. +E: Bad kspace_modify kmax/ewald parameter + +Kspace_modify values for the kmax/ewald keyword must be integers > 0 + +E: eigtol must be smaller than one + +UNDOCUMENTED + */ diff --git a/src/lammps.h b/src/lammps.h index 79426d1d11..98e262ec48 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -100,10 +100,9 @@ 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 +E: Cannot open log.lammps for writing -The default LAMMPS log file cannot be opened. Check that the -directory you are running in allows for files to be created. +UNDOCUMENTED E: Cannot open universe log file @@ -130,6 +129,10 @@ E: Smallint setting in lmptype.h is invalid It has to be the size of an integer. +E: Imageint setting in lmptype.h is invalid + +UNDOCUMENTED + E: Tagint setting in lmptype.h is invalid Tagint must be as large or larger than smallint. @@ -146,13 +149,22 @@ 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 +E: Small to big integers are not sized correctly -See description of these 3 data types in src/lmptype.h. +UNDOCUMENTED E: Cannot use -cuda on without USER-CUDA installed The USER-CUDA package must be installed via "make yes-user-cuda" before LAMMPS is built. +U: 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. + +U: Small, tag, big integers are not sized correctly + +See description of these 3 data types in src/lmptype.h. + */ diff --git a/src/molecule.h b/src/molecule.h index 3268b133ad..583c1f2ba3 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -145,3 +145,159 @@ class Molecule : protected Pointers { } #endif + +/* ERROR/WARNING messages: + +E: Molecule template ID must be alphanumeric or underscore characters + +UNDOCUMENTED + +E: Insufficient Jacobi rotations for rigid molecule + +UNDOCUMENTED + +E: Unexpected end of molecule file + +UNDOCUMENTED + +E: Molecule file z center-of-mass must be 0.0 for 2d + +UNDOCUMENTED + +E: No atom count in molecule file + +UNDOCUMENTED + +E: Molecule file has bonds but no nbonds setting + +UNDOCUMENTED + +E: Molecule file has angles but no nangles setting + +UNDOCUMENTED + +E: Molecule file has dihedrals but no ndihedrals setting + +UNDOCUMENTED + +E: Molecule file has impropers but no nimpropers setting + +UNDOCUMENTED + +E: Molecule file shake flags not before shake atoms + +UNDOCUMENTED + +E: Molecule file shake flags not before shake bonds + +UNDOCUMENTED + +E: Unknown section in molecule file + +UNDOCUMENTED + +E: Molecule file needs both Special Bond sections + +UNDOCUMENTED + +E: Molecule file has special flags but no bonds + +UNDOCUMENTED + +E: Molecule file shake info is incomplete + +UNDOCUMENTED + +E: Molecule file z coord must be 0.0 for 2d + +UNDOCUMENTED + +E: Invalid atom type in molecule file + +UNDOCUMENTED + +E: Invalid atom diameter in molecule file + +UNDOCUMENTED + +E: Invalid atom mass in molecule file + +UNDOCUMENTED + +E: Invalid atom ID in Bonds section of molecule file + +UNDOCUMENTED + +E: Invalid bond type in Bonds section of molecule file + +UNDOCUMENTED + +E: Invalid atom ID in Angles section of molecule file + +UNDOCUMENTED + +E: Invalid angle type in Angles section of molecule file + +UNDOCUMENTED + +E: Invalid atom ID in dihedrals section of molecule file + +UNDOCUMENTED + +E: Invalid dihedral type in dihedrals section of molecule file + +UNDOCUMENTED + +E: Invalid atom ID in impropers section of molecule file + +UNDOCUMENTED + +E: Invalid improper type in impropers section of molecule file + +UNDOCUMENTED + +E: Molecule file special list does not match special count + +UNDOCUMENTED + +E: Invalid special atom index in molecule file + +UNDOCUMENTED + +E: Invalid shake flag in molecule file + +UNDOCUMENTED + +E: Invalid shake atom in molecule file + +UNDOCUMENTED + +E: Invalid shake bond type in molecule file + +UNDOCUMENTED + +E: Invalid shake angle type in molecule file + +UNDOCUMENTED + +W: Molecule attributes do not match system attributes + +UNDOCUMENTED + +E: Molecule topology type exceeds system topology type + +UNDOCUMENTED + +E: Molecule toplogy/atom exceeds system topology/atom + +UNDOCUMENTED + +W: Molecule has bond topology but no special bond settings + +UNDOCUMENTED + +E: Cannot open molecule file %s + +UNDOCUMENTED + +*/ diff --git a/src/neigh_bond.h b/src/neigh_bond.h index eae9e84171..fec7130680 100644 --- a/src/neigh_bond.h +++ b/src/neigh_bond.h @@ -13,11 +13,13 @@ /* ERROR/WARNING messages: -E: Bond atoms %d %d missing on proc %d at step %ld +E: Bond atoms missing on proc %d at step %ld -The 2nd atom needed to compute a particular bond is missing on this -processor. Typically this is because the pairwise cutoff is set too -short or the bond has blown apart and an atom is too far away. +UNDOCUMENTED + +W: Bond atoms missing at step %ld + +UNDOCUMENTED E: Bond extent > half of periodic box length @@ -25,12 +27,13 @@ This error was detected by the neigh_modify check yes setting. It is an error because the bond atoms are so far apart it is ambiguous how it should be defined. -E: Angle atoms %d %d %d missing on proc %d at step %ld +E: Angle atoms missing on proc %d at step %ld -One or more of 3 atoms needed to compute a particular angle are -missing on this processor. Typically this is because the pairwise -cutoff is set too short or the angle has blown apart and an atom is -too far away. +UNDOCUMENTED + +W: Angle atoms missing at step %ld + +UNDOCUMENTED E: Angle extent > half of periodic box length @@ -38,12 +41,13 @@ This error was detected by the neigh_modify check yes setting. It is an error because the angle atoms are so far apart it is ambiguous how it should be defined. -E: Dihedral atoms %d %d %d %d missing on proc %d at step %ld +E: Dihedral atoms missing on proc %d at step %ld -One or more of 4 atoms needed to compute a particular dihedral are -missing on this processor. Typically this is because the pairwise -cutoff is set too short or the dihedral has blown apart and an atom is -too far away. +UNDOCUMENTED + +W: Dihedral atoms missing at step %ld + +UNDOCUMENTED E: Dihedral/improper extent > half of periodic box length @@ -51,7 +55,35 @@ This error was detected by the neigh_modify check yes setting. It is an error because the dihedral atoms are so far apart it is ambiguous how it should be defined. -E: Improper atoms %d %d %d %d missing on proc %d at step %ld +E: Improper atoms missing on proc %d at step %ld + +UNDOCUMENTED + +W: Improper atoms missing at step %ld + +UNDOCUMENTED + +U: Bond atoms %d %d missing on proc %d at step %ld + +The 2nd atom needed to compute a particular bond is missing on this +processor. Typically this is because the pairwise cutoff is set too +short or the bond has blown apart and an atom is too far away. + +U: Angle atoms %d %d %d missing on proc %d at step %ld + +One or more of 3 atoms needed to compute a particular angle are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the angle has blown apart and an atom is +too far away. + +U: Dihedral atoms %d %d %d %d missing on proc %d at step %ld + +One or more of 4 atoms needed to compute a particular dihedral are +missing on this processor. Typically this is because the pairwise +cutoff is set too short or the dihedral has blown apart and an atom is +too far away. + +U: Improper atoms %d %d %d %d missing on proc %d at step %ld One or more of 4 atoms needed to compute a particular improper are missing on this processor. Typically this is because the pairwise diff --git a/src/output.h b/src/output.h index d994240d52..d4ece837e6 100644 --- a/src/output.h +++ b/src/output.h @@ -162,4 +162,12 @@ 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. +E: Both restart files must have '%' or neither + +UNDOCUMENTED + +E: Both restart files must use MPI-IO or neither + +UNDOCUMENTED + */ diff --git a/src/pair_table.h b/src/pair_table.h index c2809523b5..6cfd9df832 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -120,7 +120,8 @@ 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. +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. E: Did not find keyword in table file diff --git a/src/read_data.cpp b/src/read_data.cpp index d6959ae9d5..afd09ef1b1 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -847,9 +847,9 @@ void ReadData::atoms() atom->tag_check(); - // if molecular system or user-requested, create global mapping of atoms + // create global mapping of atoms - if (atom->molecular || atom->map_user) { + if (atom->map_style) { atom->map_init(); atom->map_set(); } diff --git a/src/read_data.h b/src/read_data.h index e9100105af..0b4f5f018f 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -114,39 +114,6 @@ 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 - -Atom style does not allow ellipsoids. - -E: Must read Atoms before Ellipsoids - -The Atoms section of a data file must come before a Ellipsoids -section. - -E: Invalid data file section: Lines - -Atom style does not allow lines. - -E: Must read Atoms before Lines - -The Atoms section of a data file must come before a Lines section. - -E: Invalid data file section: Triangles - -Atom style does not allow triangles. - -E: Must read Atoms before Triangles - -The Atoms section of a data file must come before a Triangles section. - -E: Invalid data file section: Bodies - -Atom style does not allow bodies. - -E: Must read Atoms before Bodies - -The Atoms section of a data file must come before a Bodies section. - E: Invalid data file section: Bonds Atom style does not allow bonds. @@ -180,6 +147,39 @@ E: Must read Atoms before Impropers The Atoms section of a data file must come before an Impropers section. +E: Invalid data file section: Ellipsoids + +Atom style does not allow ellipsoids. + +E: Must read Atoms before Ellipsoids + +The Atoms section of a data file must come before a Ellipsoids +section. + +E: Invalid data file section: Lines + +Atom style does not allow lines. + +E: Must read Atoms before Lines + +The Atoms section of a data file must come before a Lines section. + +E: Invalid data file section: Triangles + +Atom style does not allow triangles. + +E: Must read Atoms before Triangles + +The Atoms section of a data file must come before a Triangles section. + +E: Invalid data file section: Bodies + +Atom style does not allow bodies. + +E: Must read Atoms before Bodies + +The Atoms section of a data file must come before a Bodies section. + E: Must define pair_style before Pair Coeffs Must use a pair_style command before reading a data file that defines @@ -306,6 +306,15 @@ E: No atoms in data file The header of the data file indicated that atoms would be included, but they were not present. +E: Needed molecular topology not in data file + +UNDOCUMENTED + +E: Needed bonus data not in data file + +Some atom styles require bonus data. See the read_data doc page for +details. + E: Unexpected end of data file LAMMPS hit the end of the data file while attempting to read a @@ -363,21 +372,16 @@ E: Impropers defined but no improper types The data file header lists improper but no improper types. +E: No molecule topology allowed with atom style template + +UNDOCUMENTED + 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: 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. -Set it larger and re-compile the code. - E: Bonds assigned incorrectly Bonds read in from the data file were not assigned correctly to atoms. @@ -401,20 +405,10 @@ 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 +E: Too many lines in one body in data file - boost MAXBODY -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 - -Some atom styles require bonus data. See the read_data doc page for -details. +MAXBODY is a setting at the top of the src/read_data.cpp file. +Set it larger and re-compile the code. E: Cannot open gzipped file @@ -427,4 +421,18 @@ 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: Invalid atom ID in Atoms section of data file + +Atom IDs must be positive integers. + +U: 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. + +U: 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. + */ diff --git a/src/read_dump.h b/src/read_dump.h index 3a779da1f9..8da05acfaf 100644 --- a/src/read_dump.h +++ b/src/read_dump.h @@ -129,9 +129,9 @@ E: Read_dump field not found in dump file Self-explanatory. -E: Read_dump x,y,z fields do not have consistent scaling +E: Read_dump xyz fields do not have consistent scaling/wrapping -Self-explanatory. +UNDOCUMENTED E: All read_dump x,y,z fields must be specified for scaled, triclinic coords @@ -143,6 +143,10 @@ E: Too many total atoms See the setting for bigint in the src/lmptype.h file. +E: Read dump of atom property that isn't allocated + +UNDOCUMENTED + E: Duplicate fields in read_dump command Self-explanatory. @@ -152,4 +156,8 @@ E: If read_dump purges it cannot replace or trim These operations are not compatible. See the read_dump doc page for details. +U: Read_dump x,y,z fields do not have consistent scaling + +Self-explanatory. + */ diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 13795b0c43..c0a9bac92e 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -501,9 +501,9 @@ void ReadRestart::command(int narg, char **arg) atom->tag_check(); - // if molecular system or user-requested, create global mapping of atoms + // create global mapping of atoms - if (atom->molecular || atom->map_user) { + if (atom->map_style) { atom->map_init(); atom->map_set(); } diff --git a/src/read_restart.h b/src/read_restart.h index 2af94c5a87..5f2cfcf745 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -82,10 +82,22 @@ 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: Read restart MPI-IO output not allowed with '%' in filename + +UNDOCUMENTED + +E: Reading from MPI-IO filename when MPIIO package is not installed + +UNDOCUMENTED + E: Cannot open restart file %s Self-explanatory. +E: Invalid flag in peratom section of restart file + +UNDOCUMENTED + E: Did not assign all atoms correctly Atoms read in from a data file were not assigned correctly to @@ -101,15 +113,19 @@ 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 +E: Restart file incompatible with current version -This may cause problems when reading the restart file. +UNDOCUMENTED E: Smallint setting in lmptype.h is not compatible Smallint stored in restart file is not consistent with LAMMPS version you are running. +E: Imageint setting in lmptype.h is not compatible + +UNDOCUMENTED + E: Tagint setting in lmptype.h is not compatible Smallint stored in restart file is not consistent with LAMMPS version @@ -163,4 +179,36 @@ E: Invalid flag in force field section of restart file Unrecognized entry in restart file. +E: Restart file is not a multi-proc file + +UNDOCUMENTED + +E: Restart file is a multi-proc file + +UNDOCUMENTED + +E: Restart file is a MPI-IO file + +UNDOCUMENTED + +E: Restart file is not a MPI-IO file + +UNDOCUMENTED + +E: Invalid LAMMPS restart file + +UNDOCUMENTED + +E: Restart file byte ordering is swapped + +UNDOCUMENTED + +E: Restart file byte ordering is not recognized + +UNDOCUMENTED + +U: Restart file version does not match LAMMPS version + +This may cause problems when reading the restart file. + */ diff --git a/src/region_intersect.h b/src/region_intersect.h index bba1d5216c..236c8d57bb 100644 --- a/src/region_intersect.h +++ b/src/region_intersect.h @@ -58,4 +58,9 @@ E: Region intersect region ID does not exist Self-explanatory. +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.cpp b/src/replicate.cpp index b50d676561..b759c47fa3 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -388,9 +388,9 @@ void Replicate::command(int narg, char **arg) atom->tag_check(); - // if molecular system or user-requested, create global mapping of atoms + // create global mapping of atoms - if (atom->molecular || atom->map_user) { + if (atom->map_style) { atom->map_init(); atom->map_set(); } diff --git a/src/replicate.h b/src/replicate.h index 22616711c9..87f837239d 100644 --- a/src/replicate.h +++ b/src/replicate.h @@ -66,10 +66,9 @@ 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 +E: Replicated system atom IDs are too big -See the setting for the allowed atom ID size in the src/lmptype.h -file. +UNDOCUMENTED E: Replicated system is too big @@ -81,4 +80,9 @@ 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. +U: Replicated molecular system atom IDs are too big + +See the setting for the allowed atom ID size in the src/lmptype.h +file. + */ diff --git a/src/respa.h b/src/respa.h index df2d55a0b0..5bf3d053dd 100644 --- a/src/respa.h +++ b/src/respa.h @@ -121,7 +121,12 @@ 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. -W: Fix shake with rRESPA computes invalid pressures +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. + +U: Fix shake with rRESPA computes invalid pressures This is a known bug in LAMMPS that has not yet been fixed. If you use SHAKE with rRESPA and perform a constant volume simulation (e.g. using @@ -130,9 +135,4 @@ the simulation. If you use SHAKE with rRESPA and perform a constant pressure simulation (e.g. using fix npt) then you will be equilibrating to the wrong volume. -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/set.h b/src/set.h index e9c4c0046b..ebe451daa0 100644 --- a/src/set.h +++ b/src/set.h @@ -82,25 +82,17 @@ 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 - -Self-explanatory. - -E: Invalid shape in set command - -Self-explanatory. - -E: Invalid length in set command - -Self-explanatory. - E: Invalid dipole length in set command Self-explanatory. -E: Invalid diameter in set command +E: Invalid density in set command -Self-explanatory. +UNDOCUMENTED + +E: Invalid volume in set command + +UNDOCUMENTED E: Cannot set non-zero image flag for non-periodic dimension @@ -110,6 +102,14 @@ E: Cannot set meso_rho for this atom style Self-explanatory. +E: Set command integer vector does not exist + +UNDOCUMENTED + +E: Set command floating point vector does not exist + +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. @@ -126,6 +126,22 @@ E: Set region ID does not exist Region ID specified in set command does not exist. +E: Invalid mass in set command + +Self-explanatory. + +E: Invalid diameter in set command + +Self-explanatory. + +E: Invalid shape in set command + +Self-explanatory. + +E: Invalid length in set command + +Self-explanatory. + E: Cannot set quaternion for atom that has none Self-explanatory. @@ -134,6 +150,10 @@ E: Cannot set theta for atom that is not a line Self-explanatory. +E: Cannot set bond topology types for atom style template + +UNDOCUMENTED + E: Bond atom missing in set command The set command cannot find one or more atoms in a particular bond on @@ -158,4 +178,12 @@ 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. +E: Variable name for set command does not exist + +UNDOCUMENTED + +E: Variable for set command is invalid style + +UNDOCUMENTED + */ diff --git a/src/variable.h b/src/variable.h index 83bac48282..59d0626a38 100644 --- a/src/variable.h +++ b/src/variable.h @@ -147,7 +147,7 @@ E: File variable could not read value Check the file assigned to the variable. -E: Afile variable could not read values +E: Atomfile variable could not read values UNDOCUMENTED @@ -168,6 +168,10 @@ E: Invalid variable style with next command Variable styles {equal} and {world} cannot be used in a next command. +E: Next command must list all universe and uloop variables + +UNDOCUMENTED + E: Invalid syntax in variable formula Self-explanatory. @@ -250,6 +254,10 @@ 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: Atomfile-style variable in equal-style variable formula + +UNDOCUMENTED + E: Mismatched variable in variable formula A variable is referenced incorrectly or an atom-style variable that @@ -361,9 +369,13 @@ E: Variable ID in variable formula does not exist Self-explanatory. -E: Invalid variable in special function next +E: Atomfile variable in equal-style variable formula -Only file-style variables can be used with the next() function. +UNDOCUMENTED + +E: Invalid variable style in special function next + +UNDOCUMENTED E: Indexed per-atom vector in variable formula without atom map @@ -372,6 +384,10 @@ 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: Variable uses atom property that isn't allocated + +UNDOCUMENTED + E: Invalid atom vector in variable formula The atom vector is not recognized. @@ -398,4 +414,20 @@ E: Cannot open file variable file %s The specified file cannot be opened. Check that the path and name are correct. +E: Cannot use atomfile-style variable unless atom map exists + +UNDOCUMENTED + +E: Invalid atom ID in variable file + +UNDOCUMENTED + +U: Afile variable could not read values + +UNDOCUMENTED + +U: Invalid variable in special function next + +Only file-style variables can be used with the next() function. + */ diff --git a/src/velocity.h b/src/velocity.h index bc935ea757..7c6379f9eb 100644 --- a/src/velocity.h +++ b/src/velocity.h @@ -113,14 +113,17 @@ E: Velocity ramp in z for a 2d problem Self-explanatory. +E: Velocity rigid used with non-rigid fix-ID + +UNDOCUMENTED + E: Attempting to rescale a 0.0 temperature Cannot rescale a temperature that is already 0.0. -E: Cannot zero momentum of 0 atoms +E: Cannot zero momentum of no atoms -The collection of atoms for which momentum is being computed has no -atoms. +UNDOCUMENTED E: Could not find velocity temperature ID @@ -132,6 +135,15 @@ E: Velocity temperature ID does not compute temperature The compute ID given to the velocity command must compute temperature. +E: Fix ID for velocity does not exist + +UNDOCUMENTED + +U: Cannot zero momentum of 0 atoms + +The collection of atoms for which momentum is being computed has no +atoms. + U: Use of velocity with undefined lattice If units = lattice (the default) for the velocity set or velocity ramp diff --git a/src/version.h b/src/version.h index ae517915c7..4954eddf20 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "30 Jan 2014" +#define LAMMPS_VERSION "31 Jan 2014" diff --git a/src/write_data.h b/src/write_data.h index d9a5150897..afdf270ab3 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -63,7 +63,9 @@ UNDOCUMENTED E: Illegal ... command -UNDOCUMENTED +Self-explanatory. Check the input script syntax and compare 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 data file diff --git a/src/write_dump.h b/src/write_dump.h index f2a02fadfe..be5c9f6933 100644 --- a/src/write_dump.h +++ b/src/write_dump.h @@ -43,13 +43,83 @@ Self-explanatory. Check the input script syntax and compare 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 have atom IDs for group2ndx command +E: Too many total bits for bitmapped lookup table -There are no atom IDs defined in the system, but they are required -to identify atoms in a gromacs style index file. +Table size specified via pair_modify command is too large. Note that +a value of N generates a 2^N size table. -E: Cannot open index file for writing +E: Cannot have both pair_modify shift and tail set to yes -Self-explanatory. Check your filename, permissions, and disk space or quota. +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. + +W: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions + +UNDOCUMENTED + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Pair style requres a KSpace style + +UNDOCUMENTED + +E: Pair style does not support pair_write + +The pair style does not have a single() function, so it can +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/write_restart.h b/src/write_restart.h index 6e4a638994..a7bbd058b9 100644 --- a/src/write_restart.h +++ b/src/write_restart.h @@ -85,6 +85,22 @@ Self-explanatory. Check the input script syntax and compare 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: Restart file MPI-IO output not allowed with '%' in filename + +UNDOCUMENTED + +E: Writing to MPI-IO filename when MPIIO package is not installed + +UNDOCUMENTED + +E: Cannot use write_restart fileper without % in restart file name + +UNDOCUMENTED + +E: Cannot use write_restart nfile without % in restart file name + +UNDOCUMENTED + E: Atom count is inconsistent, cannot write restart file Sum of atoms across processors does not equal initial total count.