diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index 336092eebc..76f14138e1 100755 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -274,7 +274,7 @@ void PPPMDisp::init() else if (mixflag == 2) { k = 3; break; } default: sprintf(str, "Unsupported order in kspace_style " - "pppm/disp pair_style %s", force->pair_style); + "pppm/disp, pair_style %s", force->pair_style); error->all(FLERR,str); } function[k] = 1; @@ -381,7 +381,7 @@ void PPPMDisp::init() "b/c stencil extends beyond neighbor processor"); iteration++; - // set grid for dispersion interaction and coulomb interactions! + // set grid for dispersion interaction and coulomb interactions set_grid(); @@ -1292,7 +1292,7 @@ void PPPMDisp::init_coeffs() // local pair coeffs err = bmax/amax; if (err > 1.0e-4) { char str[128]; - sprintf(str, "Error in splitting of dispersion coeffs is estimated %g %.",err); + sprintf(str,"Error in splitting of dispersion coeffs is estimated %g%",err); error->warning(FLERR, str); } // set B @@ -1337,7 +1337,7 @@ void PPPMDisp::init_coeffs() // local pair coeffs if (screen) fprintf(screen," Using %d structure factors\n",nsplit); if (logfile) fprintf(logfile," Using %d structure factors\n",nsplit); } - if (nsplit > 9) error->warning(FLERR, "Simulations might be very slow because of large number of structure factors!"); + if (nsplit > 9) error->warning(FLERR, "Simulations might be very slow because of large number of structure factors"); } memory->destroy(A); @@ -1354,7 +1354,7 @@ void PPPMDisp::init_coeffs() // local pair coeffs //cannot use sigma, because this has not been set yet double **sigma = (double **) force->pair->extract("sigma",tmp); if (!(epsilon&&sigma)) - error->all(FLERR,"epsilon or sigma reference not set by pair style in PPPMDisp"); + error->all(FLERR,"Epsilon or sigma reference not set by pair style in PPPMDisp"); double eps_i, sigma_i, sigma_n, *bi = B = new double[7*n+7]; double c[7] = { 1.0, sqrt(6.0), sqrt(15.0), sqrt(20.0), sqrt(15.0), sqrt(6.0), 1.0}; @@ -2603,7 +2603,7 @@ void PPPMDisp::set_grid() // break loop if the accuracy has been reached or too many loops have been performed if (dfkspace <= accuracy) break; - if (count > 500) error->all(FLERR, "Could not compute grid size for Coulomb interaction!"); + if (count > 500) error->all(FLERR, "Could not compute grid size for Coulomb interaction"); h *= 0.95; h_x = h_y = h_z = h; } diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index e509a4d8b2..26c56d1a0b 100755 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -383,32 +383,36 @@ command-line option when running LAMMPS to see the offending line. E: Cannot use PPPMDisp with 2d simulation -UNDOCUMENTED +The kspace style pppm/disp cannot be used in 2d simulations. You can +use 2d pppm/disp in a 3d simulation; see the kspace_modify command. E: Cannot use nonperiodic boundaries with PPPMDisp -UNDOCUMENTED +For kspace style pppm/disp, 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 PPPMDisp -UNDOCUMENTED +Must have periodic x,y dimensions and non-periodic z dimension to use +2d slab option with pppm/disp. E: PPPMDisp coulomb order cannot be greater than %d -UNDOCUMENTED +This is a limitation of the PPPM implementation in LAMMPS. 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 order in kspace_style pppm/disp pair_style %s +E: Unsupported order in kspace_style pppm/disp, pair_style %s -UNDOCUMENTED +Only pair styles with 1/r and 1/r^6 dependence are currently supported. W: Charges are set, but coulombic solver is not used -UNDOCUMENTED +Self-explanatory. E: Kspace style with selected options requires atom attribute q @@ -432,35 +436,43 @@ are defined. E: Bad TIP4P angle type for PPPMDisp/TIP4P -UNDOCUMENTED +Specified angle type is not valid. E: Bad TIP4P bond type for PPPMDisp/TIP4P -UNDOCUMENTED +Specified bond type is not valid. W: Reducing PPPMDisp Coulomb 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: PPPMDisp Coulomb 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: Coulomb PPPMDisp order has been reduced below minorder -UNDOCUMENTED +The default minimum order is 2. This can be reset by the +kspace_modify minorder command. W: Reducing PPPMDisp dispersion 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: PPPMDisp Dispersion 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: Dispersion PPPMDisp order has been reduced below minorder -UNDOCUMENTED +The default minimum order is 2. This can be reset by the +kspace_modify minorder command. E: PPPM grid stencil extends beyond nearest neighbor processor @@ -468,28 +480,30 @@ This is not allowed if the kspace_modify overlap setting is no. E: Matrix factorization to split dispersion coefficients failed -UNDOCUMENTED +This should not normally happen. Contact the developers. -W: Error in splitting of dispersion coeffs is estimated %g %. +W: Error in splitting of dispersion coeffs is estimated %g% -UNDOCUMENTED +Error is greater than 0.0001 percent. -W: Simulations might be very slow because of large number of structure factors! +W: Simulations might be very slow because of large number of structure factors -UNDOCUMENTED +Self-explanatory. -E: epsilon or sigma reference not set by pair style in PPPMDisp +E: Epsilon or sigma reference not set by pair style in PPPMDisp -UNDOCUMENTED +Self-explanatory. E: KSpace accuracy too large to estimate G vector Reduce the accuracy request or specify gwald explicitly via the kspace_modify command. -E: Could not compute grid size for Coulomb interaction! +E: Could not compute grid size for Coulomb interaction -UNDOCUMENTED +The code is unable to compute a grid size consistent with the desired +accuracy. This error should not occur for typical problems. Please +send an email to the developers. E: Could not compute g_ewald @@ -499,7 +513,9 @@ send an email to the developers. E: Could not adjust g_ewald_6 -UNDOCUMENTED +The Newton-Raphson solver failed to converge to a good value for +g_ewald. This error should not occur for typical problems. Please +send an email to the developers. E: Cannot compute initial g_ewald_disp @@ -507,145 +523,15 @@ LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6 factor that partitions the computation between real space and k-space for Disptersion interactions. -E: Could not compute grid size for Dispersion! +E: Could not compute grid size for Dispersion -UNDOCUMENTED +The code is unable to compute a grid size consistent with the desired +accuracy. This error should not occur for typical problems. Please +send an email to the developers. 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 - -U: Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor. - -UNDOCUMENTED - -U: Reducing PPPMDisp dispersion order b/c stencil extends beyond -neighbor processor - -UNDOCUMENTED - -U: PPPMDisp dispersion grid is too large - -UNDOCUMENTED - -U: Could not compute grid size for dispersion - -UNDOCUMENTED - -U: Cannot (yet) use PPPM_disp with triclinic box - -This feature is not yet supported. - -U: Cannot use PPPM_disp with 2d simulation - -The kspace style pppm_disp cannot be used in 2d simulations. You can use -2d PPPM_disp in a 3d simulation; see the kspace_modify command. - -U: Cannot use nonperiodic boundaries with PPPM_disp - -For kspace style pppm_disp, 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. - -U: Incorrect boundaries with slab PPPM_disp - -Must have periodic x,y dimensions and non-periodic z dimension to use -2d slab option with PPPM_disp. - -U: PPPM_disp coulomb order cannot be greater than %d - -Self-explanatory. - -U: PPPM_disp dispersion order cannot be greater than %d - -Self-explanatory. - -U: Unsupported mixing rule in kspace_style pppm_disp for pair_style %s - -PPPM_disp requires arithemtic or geometric mixing rules. - -U: Unsupported order in kspace_style pppm_disp pair_style %s - -PPPM_disp only works for 1/r and 1/r^6 potentials - -U: Charges are set, but coulombic long-range solver is not used. - -Charges have been specified, however, calculations are performed -as if they were zero. - -U: Bad TIP4P angle type for PPPM_disp/TIP4P - -Specified angle type is not valid. - -U: Bad TIP4P bond type for PPPM_disp/TIP4P - -Specified bond type is not valid. - -U: Reducing PPPM_disp Coulomb order b/c stencil extends beyond neighbor processor - -LAMMPS is attempting this in order to allow the simulation -to run. It should not effect the PPPM_disp accuracy. - -U: Reducing PPPM_disp dispersion order b/c stencil extends beyond neighbor processor - -LAMMPS is attempting this in order to allow the simulation -to run. It should not effect the PPPM_disp accuracy. - -U: PPPM_disp Coulomb grid is too large - -The global PPPM_disp grid for Coulomb interactions is larger than -OFFSET in one or more dimensions. OFFSET is currently set to 16384. -You likely need to decrease the requested precision. - -U: PPPM_grid dispersion grid is too large - -One of the PPPM_disp grids for dispersion interactions is larger than -OFFSET in one or more dimensions. OFFSET is currently set to 16384. -You likely need to decrease the requested precision. - -U: Coulomb PPPM_disp order has been reduced to 0 - -LAMMPS has attempted to reduce the PPPM_disp coulomb order to enable -the simulation to run, but can reduce the order no further. Try -increasing the accuracy of PPPM_disp coulomb by reducing the tolerance -size, thus inducing a larger PPPM_disp coulomb grid. - -U: Dispersion PPPM_disp order has been reduced to 0 - -LAMMPS has attempted to reduce the PPPM_disp dispersion order to -enable the simulation to run, but can reduce the order no further. -Try increasing the accuracy of PPPM_disp dispersion by reducing the -tolerance size, thus inducing a larger PPPM_disp dispersion grid. - -U: Cannot compute PPPM_disp g_ewald - -LAMMPS failed to compute a valid approximation for the PPPM_disp -g_ewald factor that partitions the computation between real space and -k-space for Coulomb interactions. - -U: Cannot compute final g_ewald_disp - -LAMMPS failed to compute a final value for the PPPM_disp g_ewald_6 -factor that partitions the computation between real space and k-space -for Disptersion interactions. - -U: Out of range atoms - cannot compute PPPM_disp - -One or more atoms are attempting to map their charge to a PPPM_disp grid +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 diff --git a/src/molecule.h b/src/molecule.h index 583c1f2ba3..e45e7b61dc 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -150,154 +150,161 @@ class Molecule : protected Pointers { E: Molecule template ID must be alphanumeric or underscore characters -UNDOCUMENTED +Self-explanatory. E: Insufficient Jacobi rotations for rigid molecule -UNDOCUMENTED +Eigensolve for rigid body was not sufficiently accurate. E: Unexpected end of molecule file -UNDOCUMENTED +Self-explanatory. E: Molecule file z center-of-mass must be 0.0 for 2d -UNDOCUMENTED +Self-explanatory. E: No atom count in molecule file -UNDOCUMENTED +Self-explanatory. E: Molecule file has bonds but no nbonds setting -UNDOCUMENTED +Self-explanatory. E: Molecule file has angles but no nangles setting -UNDOCUMENTED +Self-explanatory. E: Molecule file has dihedrals but no ndihedrals setting -UNDOCUMENTED +Self-explanatory. E: Molecule file has impropers but no nimpropers setting -UNDOCUMENTED +Self-explanatory. E: Molecule file shake flags not before shake atoms -UNDOCUMENTED +The order of the two sections is important. E: Molecule file shake flags not before shake bonds -UNDOCUMENTED +The order of the two sections is important. E: Unknown section in molecule file -UNDOCUMENTED +Self-explanatory. E: Molecule file needs both Special Bond sections -UNDOCUMENTED +Self-explanatory. E: Molecule file has special flags but no bonds -UNDOCUMENTED +Self-explanatory. E: Molecule file shake info is incomplete -UNDOCUMENTED +All 3 SHAKE sections are needed. E: Molecule file z coord must be 0.0 for 2d -UNDOCUMENTED +Self-explanatory. E: Invalid atom type in molecule file -UNDOCUMENTED +Atom types must range from 1 to specified # of types. E: Invalid atom diameter in molecule file -UNDOCUMENTED +Diameters must be >= 0.0. E: Invalid atom mass in molecule file -UNDOCUMENTED +Masses must be > 0.0. E: Invalid atom ID in Bonds section of molecule file -UNDOCUMENTED +Self-explanatory. E: Invalid bond type in Bonds section of molecule file -UNDOCUMENTED +Self-explanatory. E: Invalid atom ID in Angles section of molecule file -UNDOCUMENTED +Self-explanatory. E: Invalid angle type in Angles section of molecule file -UNDOCUMENTED +Self-explanatory. E: Invalid atom ID in dihedrals section of molecule file -UNDOCUMENTED +Self-explanatory. E: Invalid dihedral type in dihedrals section of molecule file -UNDOCUMENTED +Self-explanatory. E: Invalid atom ID in impropers section of molecule file -UNDOCUMENTED +Self-explanatory. E: Invalid improper type in impropers section of molecule file -UNDOCUMENTED +Self-explanatory. E: Molecule file special list does not match special count -UNDOCUMENTED +The number of values in an atom's special list does not match count. E: Invalid special atom index in molecule file -UNDOCUMENTED +Self-explanatory. E: Invalid shake flag in molecule file -UNDOCUMENTED +Self-explanatory. E: Invalid shake atom in molecule file -UNDOCUMENTED +Self-explanatory. E: Invalid shake bond type in molecule file -UNDOCUMENTED +Self-explanatory. E: Invalid shake angle type in molecule file -UNDOCUMENTED +Self-explanatory. W: Molecule attributes do not match system attributes -UNDOCUMENTED +An attribute is specified (e.g. diameter, charge) that is +not defined for the specified atom style. E: Molecule topology type exceeds system topology type -UNDOCUMENTED +The number of bond, angle, etc types in the molecule exceeds the +system setting. See the create_box command for how to specify these +values. E: Molecule toplogy/atom exceeds system topology/atom -UNDOCUMENTED +The number of bonds, angles, etc per-atom in the molecule exceeds the +system setting. See the create_box command for how to specify these +values. W: Molecule has bond topology but no special bond settings -UNDOCUMENTED +This means the bonded atoms will not be excluded in pair-wise +interactions. E: Cannot open molecule file %s -UNDOCUMENTED +The specified file cannot be opened. Check that the path and name are +correct. */ diff --git a/src/read_restart.h b/src/read_restart.h index a63f6c3dbb..d764d2d405 100644 --- a/src/read_restart.h +++ b/src/read_restart.h @@ -97,7 +97,7 @@ Self-explanatory. E: Invalid flag in peratom section of restart file -UNDOCUMENTED +The format of this section of the file is not correct. E: Did not assign all atoms correctly @@ -116,7 +116,10 @@ When using a "*" in the restart file name, no matching file was found. E: Restart file incompatible with current version -UNDOCUMENTED +This is probably because you are trying to read a file created with a +version of LAMMPS that is too old compared to the current version. +Use your older version of LAMMPS and convert the restart file +to a data file. E: Smallint setting in lmptype.h is not compatible @@ -125,17 +128,18 @@ you are running. E: Imageint setting in lmptype.h is not compatible -UNDOCUMENTED +Format of imageint stored in restart file is not consistent with +LAMMPS version you are running. See the settings in src/lmptype.h E: Tagint setting in lmptype.h is not compatible -Smallint stored in restart file is not consistent with LAMMPS version -you are running. +Format of tagint stored in restart file is not consistent with LAMMPS +version you are running. See the settings in src/lmptype.h E: Bigint setting in lmptype.h is not compatible -Bigint stored in restart file is not consistent with LAMMPS version -you are running. +Format of bigint stored in restart file is not consistent with LAMMPS +version you are running. See the settings in src/lmptype.h E: Cannot run 2d simulation with nonperiodic Z dimension @@ -182,30 +186,34 @@ Unrecognized entry in restart file. E: Restart file is not a multi-proc file -UNDOCUMENTED +The file is inconsistent with the filename you specified for it. E: Restart file is a multi-proc file -UNDOCUMENTED +The file is inconsistent with the filename you specified for it. E: Restart file is a MPI-IO file -UNDOCUMENTED +The file is inconsistent with the filename you specified for it. E: Restart file is not a MPI-IO file -UNDOCUMENTED +The file is inconsistent with the filename you specified for it. E: Invalid LAMMPS restart file -UNDOCUMENTED +The file does not appear to be a LAMMPS restart file since +it doesn't contain the correct magic string at the beginning. E: Restart file byte ordering is swapped -UNDOCUMENTED +The file was written on a machine with different byte-ordering than +the machine you are reading it on. Convert it to a text data file +instead, on the machine you wrote it on. E: Restart file byte ordering is not recognized -UNDOCUMENTED +The file does not appear to be a LAMMPS restart file since it doesn't +contain a recognized byte-orderomg flag at the beginning. */ diff --git a/src/set.h b/src/set.h index 2bbe40fe3e..27c14e9cc7 100644 --- a/src/set.h +++ b/src/set.h @@ -88,11 +88,11 @@ Self-explanatory. E: Invalid density in set command -UNDOCUMENTED +Density must be > 0.0. E: Invalid volume in set command -UNDOCUMENTED +Volume must be > 0.0. E: Cannot set non-zero image flag for non-periodic dimension @@ -104,11 +104,11 @@ Self-explanatory. E: Set command integer vector does not exist -UNDOCUMENTED +Self-explanatory. E: Set command floating point vector does not exist -UNDOCUMENTED +Self-explanatory. E: Cannot use set atom with no atom IDs defined @@ -152,7 +152,8 @@ Self-explanatory. E: Cannot set bond topology types for atom style template -UNDOCUMENTED +The bond, angle, etc types cannot be changed for this atom style since +they are static settings in the molecule template files. E: Bond atom missing in set command @@ -180,10 +181,10 @@ atoms are too far apart to make a valid improper. E: Variable name for set command does not exist -UNDOCUMENTED +Self-explanatory. E: Variable for set command is invalid style -UNDOCUMENTED +Only atom-style variables can be used. */