jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11387 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-30 16:09:37 +00:00
parent 889bae9bf8
commit 677b11428e
31 changed files with 154 additions and 506 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/DIPOLE/pair_lj_cut_dipole_long.h
View File

@ -71,7 +71,7 @@ Self-explanatory. Check the input script or data file.
E: Pair dipole/long requires atom attributes q, mu, torque
UNDOCUMENTED
The atom style defined does not have these attributes.
E: Cannot (yet) use 'electron' units with dipoles

6
src/DIPOLE/pair_lj_long_dipole_long.h
View File

@ -76,11 +76,11 @@ Self-explanatory.
W: Using largest cut-off for lj/long/dipole/long long long
UNDOCUMENTED
Self-explanatory.
E: Cut-offs missing in pair_style lj/long/dipole/long
UNDOCUMENTED
Self-explanatory.
E: Coulombic cut not supported in pair_style lj/long/dipole/long
@ -88,7 +88,7 @@ Must use long-range Coulombic interactions.
E: Only one cut-off allowed when requesting all long
UNDOCUMENTED
Self-explanatory.
E: Incorrect args for pair coefficients

34
src/GPU/pair_sw_gpu.h
View File

@ -51,42 +51,20 @@ class PairSWGPU : public PairSW {
E: Insufficient memory on accelerator
UNDOCUMENTED
There is insufficient memory on one of the devices specified for the gpu
package
E: Pair style sw/gpu requires atom IDs
UNDOCUMENTED
This is a requirement to use this potential.
E: Pair style sw/gpu requires newton pair off
UNDOCUMENTED
See the newton command. This is a restriction to use this potential.
E: All pair coeffs are not set
UNDOCUMENTED
U: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
U: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
U: No matching element in ADP potential file
The ADP potential file does not contain elements that match the
requested elements.
U: Cannot open ADP potential file %s
The specified ADP potential file cannot be opened. Check that the
path and name are correct.
U: Incorrect element names in ADP potential file
The element names in the ADP file do not match those requested.
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
*/

8
src/KIM/pair_kim.cpp
View File

@ -381,7 +381,7 @@ void PairKIM::init_style()
// This is called for each "run ...", "minimize ...", etc. read from input
if (domain->dimension != 3)
error->all(FLERR,"PairKIM only works with 3D problems.");
error->all(FLERR,"PairKIM only works with 3D problems");
// set lmps_* bool flags
set_lmps_flags();
@ -979,7 +979,7 @@ void PairKIM::set_kim_model_has_flags()
// get KIM API object representing the KIM Model only
kimerror = mdl.model_info(kim_modelname);
kim_error(__LINE__,"KIM initialization failed.", kimerror);
kim_error(__LINE__,"KIM initialization failed", kimerror);
// determine if the KIM Model can compute the total energy
mdl.get_index((char*) "energy", &kimerror);
@ -1007,7 +1007,7 @@ void PairKIM::set_kim_model_has_flags()
kim_model_has_particleVirial = (kimerror == KIM_STATUS_OK);
mdl.get_index((char*) "process_dEdr", &kimerror);
kim_model_has_particleVirial = kim_model_has_particleVirial ||
(kimerror == KIM_STATUS_OK);
(kimerror == KIM_STATUS_OK)<;
if (!kim_model_has_particleVirial)
error->warning(FLERR,"KIM Model does not provide `particleVirial'; "
"virial per atom will be zero");
@ -1025,7 +1025,7 @@ void PairKIM::write_descriptor(char** test_descriptor_string)
{
// allocate memory
if (*test_descriptor_string != 0)
error->all(FLERR, "test_descriptor_string already allocated.");
error->all(FLERR, "test_descriptor_string already allocated");
// assuming 75 lines at 100 characters each (should be plenty)
*test_descriptor_string = new char[100*75];
// initialize

19
src/KIM/pair_kim.h
View File

@ -170,7 +170,7 @@ E: Invalid args for non-hybrid pair coefficients
E: PairKIM only works with 3D problems.
UNDOCUMENTED
This is a current limitation.
E: All pair coeffs are not set
@ -207,21 +207,8 @@ 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.
This is an internal error. Contact the developers.
*/

4
src/KSPACE/pair_lj_long_coul_long.h
View File

@ -80,7 +80,7 @@ command-line option when running LAMMPS to see the offending line.
W: Using largest cutoff for lj/long/coul/long
UNDOCUMENTED
Self-explanatory.
E: Cutoffs missing in pair_style lj/long/coul/long
@ -100,7 +100,7 @@ Self-explanatory. Check the input script or data file.
E: Invoking coulombic in pair style lj/coul requires atom attribute q
UNDOCUMENTED
The atom style defined does not have this attribute.
E: Pair style requires a KSpace style

2
src/KSPACE/pppm.h
View File

@ -327,7 +327,7 @@ large a timestep, etc.
E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems
UNDOCUMENTED
This option is not yet supported.
E: Cannot (yet) use kspace_modify diff ad with compute group/group

6
src/KSPACE/pppm_disp.h
View File

@ -515,6 +515,12 @@ E: Out of range atoms - cannot compute PPPMDisp
UNDOCUMENTED
U: Unsupported mixing rule in kspace_style pppm/disp for pair_style %s
UNDOCUMENTED

8
src/KSPACE/pppm_old.h
View File

@ -237,7 +237,8 @@ requested accuracy.
E: PPPM order has been reduced to 0
UNDOCUMENTED
The auto-adjust of the order failed. You will need to
set the grid size and order directly via kspace_modify.
E: KSpace accuracy must be > 0
@ -245,7 +246,8 @@ The kspace accuracy designated in the input must be greater than zero.
E: Cannot compute PPPM G
UNDOCUMENTED
The Ewald factor could not be computed for the current choice of
grid size, cutoff, accuracy.
E: Out of range atoms - cannot compute PPPM
@ -265,6 +267,6 @@ large a timestep, etc.
E: Cannot (yet) use K-space slab correction with compute group/group
UNDOCUMENTED
This option is not yet supported.
*/

6
src/MANYBODY/pair_comb3.cpp
View File

@ -323,7 +323,7 @@ void PairComb3::read_lib()
FILE *fp = fopen("lib.comb3","r");
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open COMB3 C library file \n");
sprintf(str,"Cannot open COMB3 C library file");
error->one(FLERR,str);
}
@ -2648,9 +2648,9 @@ void PairComb3::tables()
rvdw[1][inty] = params[iparam_ij].vsig * 0.950;
// radius check: outter radius vs. sigma
// radius check: outer radius vs. sigma
if( rvdw[0][inty] > rvdw[1][inty] )
error->all(FLERR,"Error in vdw spline: inner radius > outter radius");
error->all(FLERR,"Error in vdw spline: inner radius > outer radius");
rrc[0] = rvdw[1][inty];

62
src/MANYBODY/pair_comb3.h
View File

@ -282,36 +282,40 @@ Self-explanatory. Check the input script or data file.
E: Pair style COMB3 requires atom IDs
UNDOCUMENTED
This is a requirement to use this potential.
E: Pair style COMB3 requires newton pair on
UNDOCUMENTED
See the newton command. This is a restriction to use the COMB3
potential.
E: Pair style COMB3 requires atom attribute q
UNDOCUMENTED
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.
E: Cannot open COMB3 C library file \n
E: Cannot open COMB3 C library file
UNDOCUMENTED
The extra lib.comb3 file for carbon cannot be opened. Check that it
exists.
E: Cannot open COMB3 potential file %s
UNDOCUMENTED
The specified COMB potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in COMB3 potential file
UNDOCUMENTED
Incorrect number of words per line in the potential file.
E: Illegal COMB3 parameter
UNDOCUMENTED
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
@ -329,48 +333,8 @@ 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
E: Error in vdw spline: inner radius > outer radius
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.
U: Pair COMB charge %.10f with force %.10f hit max barrier
Something is possibly wrong with your model.
*/

98
src/MANYBODY/pair_lcbop.h
View File

@ -177,107 +177,31 @@ 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 LCBOP requires atom IDs
UNDOCUMENTED
This is a requirement to use the LCBOP potential.
E: Pair style LCBOP requires newton pair on
UNDOCUMENTED
See the newton command. This is a restriction to use the Tersoff
potential.
E: All pair coeffs are not set
UNDOCUMENTED
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
UNDOCUMENTED
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: Cannot open LCBOP potential file %s
UNDOCUMENTED
U: Variable name for thermo every does not exist
Self-explanatory.
U: Variable for thermo every is invalid style
Only equal-style variables can be used.
U: Variable name for dump every does not exist
Self-explanatory.
U: Variable for dump every is invalid style
Only equal-style variables can be used.
U: Variable name for restart does not exist
Self-explanatory.
U: Variable for restart is invalid style
Only equal-style variables can be used.
U: Dump every variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
U: Restart variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
U: Thermo every variable returned a bad timestep
The variable must return a timestep greater than the current timestep.
U: Reuse of dump ID
A dump ID cannot be used twice.
U: Could not find dump group ID
A group ID used in the dump command does not exist.
U: Invalid dump frequency
Dump frequency must be 1 or greater.
U: Invalid dump style
The choice of dump style is unknown.
U: Cound not find dump_modify ID
Self-explanatory.
U: Could not find undump ID
A dump ID used in the undump command does not exist.
U: 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.
U: 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.
U: Both restart files must have '%' or neither
UNDOCUMENTED
U: Both restart files must use MPI-IO or neither
UNDOCUMENTED
The specified LCBOP potential file cannot be opened. Check that the
path and name are correct.
*/

53
src/MANYBODY/pair_nb3b_harmonic.h
View File

@ -77,11 +77,11 @@ Self-explanatory. Check the input script or data file.
E: Pair style nb3b/harmonic requires atom IDs
UNDOCUMENTED
This is a requirement to use this potential.
E: Pair style nb3b/harmonic requires newton pair on
UNDOCUMENTED
See the newton command. This is a restriction to use this potential.
E: All pair coeffs are not set
@ -90,15 +90,17 @@ pair_coeff command before running a simulation.
E: Cannot open nb3b/harmonic potential file %s
UNDOCUMENTED
The specified potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in nb3b/harmonic potential file
UNDOCUMENTED
Incorrect number of words per line in the potential file.
E: Illegal nb3b/harmonic parameter
UNDOCUMENTED
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
@ -110,45 +112,4 @@ E: Potential file is missing an entry
The potential file for a SW or Tersoff potential does not have a
needed entry.
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.
U: Pair COMB charge %.10f with force %.10f hit max barrier
Something is possibly wrong with your model.
U: 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.
*/

25
src/MANYBODY/pair_tersoff_mod.h
View File

@ -82,33 +82,26 @@ class PairTersoffMOD : public PairTersoff {
E: Cannot open Tersoff potential file %s
UNDOCUMENTED
The specified potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in Tersoff potential file
UNDOCUMENTED
Incorrect number of words per line in the potential file.
E: Illegal Tersoff parameter
UNDOCUMENTED
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
UNDOCUMENTED
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
UNDOCUMENTED
U: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
U: Region union region ID does not exist
One or more of the region IDs specified by the region union command
does not exist.
The potential file for a SW or Tersoff potential does not have a
needed entry.
*/

66
src/MISC/pair_nm_cut.h
View File

@ -66,71 +66,11 @@ 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: All pair coeffs are not set
UNDOCUMENTED
U: 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.
U: 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.
U: Create_atoms region ID does not exist
A region ID used in the create_atoms command does not exist.
U: Invalid basis setting in create_atoms command
UNDOCUMENTED
U: Molecule template ID for create_atoms does not exist
UNDOCUMENTED
U: Molecule template for create_atoms has multiple molecules
UNDOCUMENTED
U: Invalid atom type in create_atoms command
The create_box command specified the range of valid atom types.
An invalid type is being requested.
U: Create_atoms molecule must have coordinates
UNDOCUMENTED
U: Create_atoms molecule must have atom types
UNDOCUMENTED
U: Invalid atom type in create_atoms mol command
UNDOCUMENTED
U: Create_atoms molecule has atom IDs, but system does not
UNDOCUMENTED
U: Cannot create atoms with undefined lattice
Must use the lattice command before using the create_atoms
command.
U: Too many total atoms
See the setting for bigint in the src/lmptype.h file.
U: No overlap of box and region for create_atoms
Self-explanatory.
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
*/

10
src/MOLECULE/pair_lj_cut_tip4p_cut.h
View File

@ -91,15 +91,16 @@ Self-explanatory. Check the input script or data file.
E: Pair style lj/cut/tip4p/cut requires atom IDs
UNDOCUMENTED
This is a requirement to use this potential.
E: Pair style lj/cut/tip4p/cut requires newton pair on
UNDOCUMENTED
See the newton command. This is a restriction to use this
potential.
E: Pair style lj/cut/tip4p/cut requires atom attribute q
UNDOCUMENTED
The atom style defined does not have this attribute.
E: Must use a bond style with TIP4P potential
@ -113,6 +114,7 @@ command.
E: Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut
UNDOCUMENTED
This is because LAMMPS does not compute the Lennard-Jones interactions
with these particles for efficiency reasons.
*/

6
src/MOLECULE/pair_tip4p_cut.h
View File

@ -86,15 +86,15 @@ Self-explanatory. Check the input script or data file.
E: Pair style tip4p/cut requires atom IDs
UNDOCUMENTED
This is a requirement to use this potential.
E: Pair style tip4p/cut requires newton pair on
UNDOCUMENTED
See the newton command. This is a restriction to use this potential.
E: Pair style tip4p/cut requires atom attribute q
UNDOCUMENTED
The atom style defined does not have this attribute.
E: Must use a bond style with TIP4P potential

14
src/MPIIO/restart_mpiio.cpp
View File

@ -45,7 +45,7 @@ void RestartMPIIO::openForRead(char *filename)
char mpiErrorString[MPI_MAX_ERROR_STRING];
int mpiErrorStringLength;
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
sprintf(str,"Cannot open restart file for reading - mpi error: %s\n",
sprintf(str,"Cannot open restart file for reading - MPI error: %s",
mpiErrorString);
error->one(FLERR,str);
}
@ -65,7 +65,7 @@ void RestartMPIIO::openForWrite(char *filename)
char mpiErrorString[MPI_MAX_ERROR_STRING];
int mpiErrorStringLength;
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
sprintf(str,"Cannot open restart file for writing - mpi error: %s\n",
sprintf(str,"Cannot open restart file for writing - MPI error: %s",
mpiErrorString);
error->one(FLERR,str);
}
@ -96,7 +96,7 @@ void RestartMPIIO::write(MPI_Offset headerOffset, int send_size, double *buf)
char mpiErrorString[MPI_MAX_ERROR_STRING];
int mpiErrorStringLength;
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
sprintf(str,"Cannot set restart file size - mpi error: %s\n",
sprintf(str,"Cannot set restart file size - MPI error: %s",
mpiErrorString);
error->one(FLERR,str);
}
@ -109,7 +109,7 @@ void RestartMPIIO::write(MPI_Offset headerOffset, int send_size, double *buf)
char mpiErrorString[MPI_MAX_ERROR_STRING];
int mpiErrorStringLength;
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
sprintf(str,"Cannot write to restart file - mpi error: %s\n",
sprintf(str,"Cannot write to restart file - MPI error: %s",
mpiErrorString);
error->one(FLERR,str);
}
@ -143,7 +143,7 @@ void RestartMPIIO::read(MPI_Offset chunkOffset, bigint chunkSize, double *buf)
char mpiErrorString[MPI_MAX_ERROR_STRING];
int mpiErrorStringLength;
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
sprintf(str,"Cannot read from restart file - mpi error: %s\n",
sprintf(str,"Cannot read from restart file - MPI error: %s",
mpiErrorString);
error->one(FLERR,str);
}
@ -167,7 +167,7 @@ void RestartMPIIO::read(MPI_Offset chunkOffset, bigint chunkSize, double *buf)
char mpiErrorString[MPI_MAX_ERROR_STRING];
int mpiErrorStringLength;
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
sprintf(str,"Cannot read from restart file - mpi error: %s\n",
sprintf(str,"Cannot read from restart file - MPI error: %s",
mpiErrorString);
error->one(FLERR,str);
}
@ -188,7 +188,7 @@ void RestartMPIIO::close()
char mpiErrorString[MPI_MAX_ERROR_STRING];
int mpiErrorStringLength;
MPI_Error_string(err, mpiErrorString, &mpiErrorStringLength);
sprintf(str,"Cannot close restart file - mpi error: %s\n",mpiErrorString);
sprintf(str,"Cannot close restart file - MPI error: %s",mpiErrorString);
error->one(FLERR,str);
}
}

30
src/MPIIO/restart_mpiio.h
View File

@ -41,28 +41,34 @@ class RestartMPIIO : protected Pointers {
/* ERROR/WARNING messages:
E: Cannot open restart file for reading - mpi error: %s\n
E: Cannot open restart file for reading - MPI error: %s
UNDOCUMENTED
This error was generated by MPI when reading/writing an MPI-IO restart
file.
E: Cannot open restart file for writing - mpi error: %s\n
E: Cannot open restart file for writing - MPI error: %s
UNDOCUMENTED
This error was generated by MPI when reading/writing an MPI-IO restart
file.
E: Cannot set restart file size - mpi error: %s\n
E: Cannot set restart file size - MPI error: %s
UNDOCUMENTED
This error was generated by MPI when reading/writing an MPI-IO restart
file.
E: Cannot write to restart file - mpi error: %s\n
E: Cannot write to restart file - MPI error: %s
UNDOCUMENTED
This error was generated by MPI when reading/writing an MPI-IO restart
file.
E: Cannot read from restart file - mpi error: %s\n
E: Cannot read from restart file - MPI error: %s
UNDOCUMENTED
This error was generated by MPI when reading/writing an MPI-IO restart
file.
E: Cannot close restart file - mpi error: %s\n
E: Cannot close restart file - MPI error: %s
UNDOCUMENTED
This error was generated by MPI when reading/writing an MPI-IO restart
file.
*/

2
src/REPLICA/verlet_split.h
View File

@ -77,6 +77,6 @@ command must be used.
E: Verlet/split does not yet support TIP4P
UNDOCUMENTED
This is a current limitation.
*/

6
src/pair.h
View File

@ -249,7 +249,9 @@ infinity.
W: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions
UNDOCUMENTED
This is likely not what you want to do. The exclusion settings will
eliminate neighbors in the neighbor list, which the manybody potential
needs to calculated its terms correctly.
E: All pair coeffs are not set
@ -258,7 +260,7 @@ pair_coeff command before running a simulation.
E: Pair style requres a KSpace style
UNDOCUMENTED
Self-explanatory.
E: Pair style does not support pair_write

25
src/read_data.h
View File

@ -188,7 +188,8 @@ Pair Coeffs.
E: Must define pair_style before PairIJ Coeffs
UNDOCUMENTED
Must use a pair_style command before reading a data file that defines
PairIJ Coeffs.
E: Invalid data file section: Bond Coeffs
@ -305,11 +306,12 @@ 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.
but they are not present.
E: Needed molecular topology not in data file
UNDOCUMENTED
The header of the data file indicated bonds, angles, etc would be
included, but they are not present.
E: Needed bonus data not in data file
@ -375,7 +377,8 @@ The data file header lists improper but no improper types.
E: No molecule topology allowed with atom style template
UNDOCUMENTED
The data file cannot specify the number of bonds, angles, etc,
because this info if inferred from the molecule templates.
E: Did not assign all atoms correctly
@ -422,18 +425,4 @@ 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.
*/

8
src/read_dump.h
View File

@ -131,7 +131,7 @@ Self-explanatory.
E: Read_dump xyz fields do not have consistent scaling/wrapping
UNDOCUMENTED
Self-explanatory.
E: All read_dump x,y,z fields must be specified for scaled, triclinic coords
@ -145,7 +145,7 @@ See the setting for bigint in the src/lmptype.h file.
E: Read dump of atom property that isn't allocated
UNDOCUMENTED
Self-explanatory.
E: Duplicate fields in read_dump command
@ -156,8 +156,4 @@ 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.
*/

2
src/read_restart.cpp
View File

@ -103,7 +103,7 @@ void ReadRestart::command(int narg, char **arg)
if (multiproc && mpiioflag)
error->all(FLERR,
"Read restart MPI-IO output not allowed with '%' in filename");
"Read restart MPI-IO input not allowed with % in filename");
if (mpiioflag) {
mpiio = new RestartMPIIO(lmp);

11
src/read_restart.h
View File

@ -82,13 +82,14 @@ 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
E: Read restart MPI-IO input not allowed with % in filename
UNDOCUMENTED
This is because a % signifies one file per processor and MPI-IO
creates one large file for all processors.
E: Reading from MPI-IO filename when MPIIO package is not installed
UNDOCUMENTED
Self-explanatory.
E: Cannot open restart file %s
@ -207,8 +208,4 @@ 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.
*/

7
src/replicate.h
View File

@ -68,7 +68,7 @@ system.
E: Replicated system atom IDs are too big
UNDOCUMENTED
See the setting for tagint in the src/lmptype.h file.
E: Replicated system is too big
@ -80,9 +80,4 @@ 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.
*/

24
src/variable.h
View File

@ -149,7 +149,7 @@ Check the file assigned to the variable.
E: Atomfile variable could not read values
UNDOCUMENTED
Check the file assigned to the variable.
E: Variable name must be alphanumeric or underscore characters
@ -170,7 +170,7 @@ command.
E: Next command must list all universe and uloop variables
UNDOCUMENTED
This is to insure they stay in sync.
E: Invalid syntax in variable formula
@ -256,7 +256,7 @@ in an equal-style variable.
E: Atomfile-style variable in equal-style variable formula
UNDOCUMENTED
Self-explanatory.
E: Mismatched variable in variable formula
@ -371,11 +371,11 @@ Self-explanatory.
E: Atomfile variable in equal-style variable formula
UNDOCUMENTED
Self-explanatory.
E: Invalid variable style in special function next
UNDOCUMENTED
Only file-style or atomfile-style variables can be used with next().
E: Indexed per-atom vector in variable formula without atom map
@ -386,7 +386,7 @@ map command will force an atom map to be created.
E: Variable uses atom property that isn't allocated
UNDOCUMENTED
Self-explanatory.
E: Invalid atom vector in variable formula
@ -416,18 +416,10 @@ correct.
E: Cannot use atomfile-style variable unless atom map exists
UNDOCUMENTED
Self-explanatory. See the atom_modify command to create a map.
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.
Self-explanatory.
*/

16
src/velocity.h
View File

@ -115,7 +115,7 @@ Self-explanatory.
E: Velocity rigid used with non-rigid fix-ID
UNDOCUMENTED
Self-explanatory.
E: Attempting to rescale a 0.0 temperature
@ -123,7 +123,7 @@ Cannot rescale a temperature that is already 0.0.
E: Cannot zero momentum of no atoms
UNDOCUMENTED
Self-explanatory.
E: Could not find velocity temperature ID
@ -137,16 +137,6 @@ 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
command, then a lattice must first be defined via the lattice command.
Self-explanatory.
*/

8
src/write_data.h
View File

@ -59,7 +59,7 @@ class WriteData : protected Pointers {
E: Write_data command before simulation box is defined
UNDOCUMENTED
Self-explanatory.
E: Illegal ... command
@ -69,10 +69,12 @@ command-line option when running LAMMPS to see the offending line.
E: Atom count is inconsistent, cannot write data file
UNDOCUMENTED
The sum of atoms across processors does not equal the global number
of atoms. Probably some atoms have been lost.
E: Cannot open data file %s
UNDOCUMENTED
The specified file cannot be opened. Check that the path and name are
correct.
*/

81
src/write_dump.h
View File

@ -45,85 +45,6 @@ command-line option when running LAMMPS to see the offending line.
E: Invalid dump style
UNDOCUMENTED
U: 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.
U: Cannot have both pair_modify shift and tail set to yes
These 2 options are contradictory.
U: Cannot use pair tail corrections with 2d simulations
The correction factors are only currently defined for 3d systems.
U: 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.
U: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions
UNDOCUMENTED
U: 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.
U: Pair style requres a KSpace style
UNDOCUMENTED
U: 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.
U: Invalid atom types in pair_write command
Atom types must range from 1 to Ntypes inclusive.
U: Invalid style in pair_write command
Self-explanatory. Check the input script.
U: Invalid cutoffs in pair_write command
Inner cutoff must be larger than 0.0 and less than outer cutoff.
U: 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.
U: 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.
U: 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.
U: Too many exponent bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
U: Too many mantissa bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
U: Too few bits for lookup table
Table size specified via pair_modify command does not work with your
machine's floating point representation.
The choice of dump style is unknown.
*/

11
src/write_restart.h
View File

@ -85,21 +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
E: Restart file MPI-IO output not allowed with % in filename
UNDOCUMENTED
This is because a % signifies one file per processor and MPI-IO
creates one large file for all processors.
E: Writing to MPI-IO filename when MPIIO package is not installed
UNDOCUMENTED
Self-explanatory.
E: Cannot use write_restart fileper without % in restart file name
UNDOCUMENTED
Self-explanatory.
E: Cannot use write_restart nfile without % in restart file name
UNDOCUMENTED
Self-explanatory.
E: Atom count is inconsistent, cannot write restart file