From 9fe494cc6a62d21047f4688a897373fe0fe64763 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jan 2014 18:59:46 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11380 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/CLASS2/dihedral_class2.h | 12 +-- src/CLASS2/improper_class2.h | 12 +-- src/KSPACE/ewald.h | 5 - src/KSPACE/ewald_disp.h | 10 -- src/KSPACE/msm.h | 10 +- src/MOLECULE/improper_cvff.h | 12 +-- src/MOLECULE/improper_harmonic.h | 12 +-- src/MOLECULE/improper_umbrella.h | 12 +-- src/MPIIO/dump_custom_mpiio.cpp | 1 - src/MPIIO/dump_custom_mpiio.h | 11 +- src/MPIIO/dump_xyz_mpiio.cpp | 15 +-- src/MPIIO/dump_xyz_mpiio.h | 170 +------------------------------ src/domain.h | 2 +- src/dump_image.h | 3 +- src/dump_movie.h | 12 +-- src/input.h | 12 +-- src/kspace.cpp | 3 +- src/kspace.h | 7 +- src/lammps.h | 18 ++-- 19 files changed, 48 insertions(+), 291 deletions(-) diff --git a/src/CLASS2/dihedral_class2.h b/src/CLASS2/dihedral_class2.h index e32005e991..43ccac1e87 100644 --- a/src/CLASS2/dihedral_class2.h +++ b/src/CLASS2/dihedral_class2.h @@ -60,7 +60,8 @@ class DihedralClass2 : public Dihedral { W: Dihedral problem: %d %ld %ld %ld %ld %ld -UNDOCUMENTED +Conformation of the 4 listed dihedral atoms is extreme; you may want +to check your simulation geometry. E: Invalid coeffs for this dihedral style @@ -70,13 +71,4 @@ E: Incorrect args for dihedral coefficients Self-explanatory. Check the input script or data file. -U: Dihedral problem: %d %ld - -UNDOCUMENTED - -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 bc64504db0..db5cf9113e 100644 --- a/src/CLASS2/improper_class2.h +++ b/src/CLASS2/improper_class2.h @@ -55,19 +55,11 @@ class ImproperClass2 : public Improper { W: Improper problem: %d %ld %ld %ld %ld %ld -UNDOCUMENTED +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. -U: Improper problem: %d %ld - -UNDOCUMENTED - -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/KSPACE/ewald.h b/src/KSPACE/ewald.h index 2c9149b27d..ed9177081c 100644 --- a/src/KSPACE/ewald.h +++ b/src/KSPACE/ewald.h @@ -133,11 +133,6 @@ The kspace accuracy designated in the input must be greater than zero. 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.h b/src/KSPACE/ewald_disp.h index 5a18e0999c..ccbf2afd38 100644 --- a/src/KSPACE/ewald_disp.h +++ b/src/KSPACE/ewald_disp.h @@ -159,16 +159,6 @@ 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/msm.h b/src/KSPACE/msm.h index 805ca3ae49..7bee1ebc48 100644 --- a/src/KSPACE/msm.h +++ b/src/KSPACE/msm.h @@ -194,7 +194,9 @@ 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 +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. W: Adjusting Coulombic cutoff for MSM, new cutoff = %g @@ -231,10 +233,4 @@ 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/MOLECULE/improper_cvff.h b/src/MOLECULE/improper_cvff.h index d210afd5a2..633383c891 100644 --- a/src/MOLECULE/improper_cvff.h +++ b/src/MOLECULE/improper_cvff.h @@ -51,19 +51,11 @@ class ImproperCvff : public Improper { W: Improper problem: %d %ld %ld %ld %ld %ld -UNDOCUMENTED +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. -U: Improper problem: %d %ld - -UNDOCUMENTED - -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 9769d61baa..69cc38ad57 100644 --- a/src/MOLECULE/improper_harmonic.h +++ b/src/MOLECULE/improper_harmonic.h @@ -50,19 +50,11 @@ class ImproperHarmonic : public Improper { W: Improper problem: %d %ld %ld %ld %ld %ld -UNDOCUMENTED +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. -U: Improper problem: %d %ld - -UNDOCUMENTED - -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 c3293a30df..c724b644a2 100644 --- a/src/MOLECULE/improper_umbrella.h +++ b/src/MOLECULE/improper_umbrella.h @@ -49,19 +49,11 @@ class ImproperUmbrella : public Improper { W: Improper problem: %d %ld %ld %ld %ld %ld -UNDOCUMENTED +Conformation of the 4 listed improper atoms is extreme; you may want +to check your simulation geometry. E: Incorrect args for improper coefficients Self-explanatory. Check the input script or data file. -U: Improper problem: %d %ld - -UNDOCUMENTED - -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/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp index 5f1726d372..7d17f4ed9f 100644 --- a/src/MPIIO/dump_custom_mpiio.cpp +++ b/src/MPIIO/dump_custom_mpiio.cpp @@ -123,7 +123,6 @@ void DumpCustomMPIIO::openfile() MPI_File_set_size(mpifh,(MPI_Offset) (headerSize+sumFileSize)); currentFileSize = (headerSize+sumFileSize); - } } diff --git a/src/MPIIO/dump_custom_mpiio.h b/src/MPIIO/dump_custom_mpiio.h index defc12fbb4..811282af18 100644 --- a/src/MPIIO/dump_custom_mpiio.h +++ b/src/MPIIO/dump_custom_mpiio.h @@ -86,22 +86,23 @@ format string specifies. E: Could not find dump custom compute ID -UNDOCUMENTED +Self-explanatory. E: Could not find dump custom fix ID -UNDOCUMENTED +Self-explanatory. E: Dump custom and fix not computed at compatible times -UNDOCUMENTED +The fix must produce per-atom quantities on timesteps that dump custom +needs them. E: Could not find dump custom variable name -UNDOCUMENTED +Self-explanatory. E: Region ID for dump custom does not exist -UNDOCUMENTED +Self-explanatory. */ diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp index a0f5b45bba..4457260989 100644 --- a/src/MPIIO/dump_xyz_mpiio.cpp +++ b/src/MPIIO/dump_xyz_mpiio.cpp @@ -103,11 +103,8 @@ void DumpXYZMPIIO::openfile() if (append_flag) { // append open int err = MPI_File_open( world, filecurrent, MPI_MODE_CREATE | MPI_MODE_APPEND | MPI_MODE_WRONLY , MPI_INFO_NULL, &mpifh); - if (err != MPI_SUCCESS) { - char str[128]; - sprintf(str,"Cannot open dump file %s",filecurrent); - error->one(FLERR,str); - } + if (err != MPI_SUCCESS) + error->one(FLERR,"Cannot open dump file"); int myrank; MPI_Comm_rank(world,&myrank); if (myrank == 0) @@ -119,16 +116,12 @@ void DumpXYZMPIIO::openfile() else { // replace open int err = MPI_File_open( world, filecurrent, MPI_MODE_CREATE | MPI_MODE_APPEND | MPI_MODE_WRONLY , MPI_INFO_NULL, &mpifh); - if (err != MPI_SUCCESS) { - char str[128]; - sprintf(str,"Cannot open dump file %s",filecurrent); - error->one(FLERR,str); - } + if (err != MPI_SUCCESS) + error->one(FLERR,"Cannot open dump file"); mpifo = 0; MPI_File_set_size(mpifh,(MPI_Offset) (headerSize+sumFileSize)); currentFileSize = (headerSize+sumFileSize); - } } diff --git a/src/MPIIO/dump_xyz_mpiio.h b/src/MPIIO/dump_xyz_mpiio.h index 56b3587458..6a3fbbd8f9 100644 --- a/src/MPIIO/dump_xyz_mpiio.h +++ b/src/MPIIO/dump_xyz_mpiio.h @@ -63,174 +63,14 @@ class DumpXYZMPIIO : public DumpXYZ { /* ERROR/WARNING messages: -E: Cannot open dump file %s +E: Cannot open dump file -UNDOCUMENTED +The output file for the dump command cannot be opened. Check that the +path and name are correct. E: Too much per-proc info for dump -UNDOCUMENTED - -U: No dump custom arguments specified - -The dump custom command requires that atom quantities be specified to -output to dump file. - -U: Invalid attribute in dump custom command - -Self-explantory. - -U: Dump_modify format string is too short - -There are more fields to be dumped in a line of output than -your format string specifies. - -U: Could not find dump custom compute ID - -The compute ID needed by dump custom to compute a per-atom quantity -does not exist. - -U: Could not find dump custom fix ID - -Self-explanatory. - -U: Dump custom and fix not computed at compatible times - -The fix must produce per-atom quantities on timesteps that dump custom -needs them. - -U: Could not find dump custom variable name - -Self-explanatory. - -U: Region ID for dump custom does not exist - -Self-explanatory. - -U: 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. - -U: Dumping an atom property that isn't allocated - -The chosen atom style does not define the per-atom quantity being -dumped. - -U: Dumping an atom quantity that isn't allocated - -Only per-atom quantities that are defined for the atom style being -used are allowed. - -U: Dump custom compute does not compute per-atom info - -Self-explanatory. - -U: Dump custom compute does not calculate per-atom vector - -Self-explanatory. - -U: \n - -UNDOCUMENTED - -U: Dump custom compute vector is accessed out-of-range - -Self-explanatory. - -U: Dump custom fix does not compute per-atom info - -Self-explanatory. - -U: Dump custom fix does not compute per-atom vector - -Self-explanatory. - -U: Dump custom fix does not compute per-atom array - -Self-explanatory. - -U: Dump custom fix vector is accessed out-of-range - -Self-explanatory. - -U: Dump custom variable is not atom-style variable - -Only atom-style variables generate per-atom quantities, needed for -dump output. - -U: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -U: Dump_modify region ID does not exist - -Self-explanatory. - -U: Dump modify element names do not match atom types - -Number of element names must equal number of atom types. - -U: Invalid attribute in dump modify command - -Self-explantory. - -U: Could not find dump modify compute ID - -Self-explanatory. - -U: Dump modify compute ID does not compute per-atom info - -Self-explanatory. - -U: Dump modify compute ID does not compute per-atom vector - -Self-explanatory. - -U: Dump modify compute ID does not compute per-atom array - -Self-explanatory. - -U: Dump modify compute ID vector is not large enough - -Self-explanatory. - -U: Could not find dump modify fix ID - -Self-explanatory. - -U: Dump modify fix ID does not compute per-atom info - -Self-explanatory. - -U: Dump modify fix ID does not compute per-atom vector - -Self-explanatory. - -U: Dump modify fix ID does not compute per-atom array - -Self-explanatory. - -U: Dump modify fix ID vector is not large enough - -Self-explanatory. - -U: Could not find dump modify variable name - -Self-explanatory. - -U: Dump modify variable is not atom-style variable - -Self-explanatory. - -U: 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. +Number of local atoms times number of columns must fit in a 32-bit +integer for dump. */ diff --git a/src/domain.h b/src/domain.h index cd174926c0..da8df3af8d 100644 --- a/src/domain.h +++ b/src/domain.h @@ -212,7 +212,7 @@ 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 +W: 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 diff --git a/src/dump_image.h b/src/dump_image.h index b17a2440b4..fdd61e0fba 100644 --- a/src/dump_image.h +++ b/src/dump_image.h @@ -170,7 +170,8 @@ See the dump_modify doc page. E: Invalid color map min/max values -UNDOCUMENTED +The min/max values are not consistent with either each other or +with values in the color map. E: Invalid dump image zoom value diff --git a/src/dump_movie.h b/src/dump_movie.h index 08258a0de4..78c05bdef4 100644 --- a/src/dump_movie.h +++ b/src/dump_movie.h @@ -51,7 +51,7 @@ and must be a single file for a single processor. E: Support for writing movies not included -UNDOCUMENTED +LAMMPS was not built with the -DLAMMPS_FFMPEG switch in the Makefile E: Failed to open FFmpeg pipeline to file %s @@ -64,14 +64,4 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -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. - */ diff --git a/src/input.h b/src/input.h index 26ad39f547..eaacbdf832 100644 --- a/src/input.h +++ b/src/input.h @@ -145,7 +145,8 @@ The command is not known to LAMMPS. Check the input script. E: Invalid use of library file() function -UNDOCUMENTED +This function is called thru the library interface. This +error should not occur. Contact the developers if it does. E: Cannot open input script %s @@ -181,7 +182,7 @@ command-line option when running LAMMPS to see the offending line. E: Cannot use include command within an if command -UNDOCUMENTED +Self-explanatory. E: Cannot open logfile %s @@ -190,7 +191,7 @@ Check that the path and name are correct. E: Cannot open print file %s -UNDOCUMENTED +Self-explanatory. E: Angle_coeff command before simulation box is defined @@ -345,9 +346,4 @@ E: Units command after simulation box is defined The units command cannot be used after a read_data, read_restart, or create_box command. -U: Another input script is already being processed - -Cannot attempt to open a 2nd input script, when the original file is -still being processed. - */ diff --git a/src/kspace.cpp b/src/kspace.cpp index 54a8adaaf3..57930d557d 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -473,7 +473,8 @@ void KSpace::modify_params(int narg, char **arg) } else if (strcmp(arg[iarg],"eigtol") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command"); splittol = atof(arg[iarg+1]); - if (splittol >= 1.0) error->all(FLERR,"eigtol must be smaller than one"); + if (splittol >= 1.0) + error->all(FLERR,"Kspace_modify eigtol must be smaller than one"); iarg += 2; } else error->all(FLERR,"Illegal kspace_modify command"); } diff --git a/src/kspace.h b/src/kspace.h index efb19c25fc..ecf3e97205 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -183,7 +183,8 @@ class KSpace : protected Pointers { E: KSpace style does not yet support triclinic geometries -UNDOCUMENTED +The specified kspace style does not allow for non-orthogonal +simulation boxes. E: KSpace solver requires a pair style @@ -218,8 +219,8 @@ 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 +E: Kspace_modify eigtol must be smaller than one -UNDOCUMENTED +Self-explanatory. */ diff --git a/src/lammps.h b/src/lammps.h index 0a008570aa..e2e6178976 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -102,7 +102,8 @@ created. E: Cannot open log.lammps for writing -UNDOCUMENTED +The default LAMMPS log file cannot be opened. Check that the +directory you are running in allows for files to be created. E: Cannot open universe log file @@ -131,7 +132,7 @@ It has to be the size of an integer. E: Imageint setting in lmptype.h is invalid -UNDOCUMENTED +Imageint must be as large or larger than smallint. E: Tagint setting in lmptype.h is invalid @@ -151,20 +152,13 @@ The size of the MPI datatype does not match the size of a bigint. E: Small to big integers are not sized correctly -UNDOCUMENTED +This error occurs whenthe sizes of smallint, imageint, tagint, bigint, +as defined in src/lmptype.h are not what is expected. Contact +the developers if this occurs. 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. - */